vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.03.30 23:32:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Energy of Formation : Interfaces: (Hf3AlO8)6 and (TINO)8 (from job 302) opt. all
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.44 1.18 1.45 0.73 1.45 0.75
POTCAR: PAW_PBE Hf_pv 06Sep2000
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Hf_pv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Al 04Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 14.36
optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.12,116.47] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.197 53.935 0.19E-03 0.14E-03 0.13E-06
1 9 10.197 55.378 0.19E-03 0.14E-03 0.13E-06
2 9 10.197 48.043 0.49E-03 0.13E-02 0.80E-06
2 9 10.197 39.488 0.46E-03 0.12E-02 0.76E-06
0 9 10.197 121.653 0.66E-04 0.62E-04 0.17E-06
0 9 10.197 66.520 0.60E-04 0.56E-04 0.16E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Hf_pv 06Sep2000 :
energy of atom 1 EATOM= -860.9206
kinetic energy error for atom= 0.0038 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 2 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 3 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 5 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 6 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: Energy of Formation : Interfaces: (Hf3Al
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.022 0.861 0.783- 145 2.03 188 2.13 240 2.14 197 2.15 150 2.16 151 2.17 194 2.19 143 3.32
74 3.40 84 3.43 95 3.46
2 0.022 0.917 0.146- 345 2.03 205 2.15 158 2.16 159 2.17 394 2.19 470 3.08 502 3.25 76 3.40
3 0.022 0.973 0.274- 353 2.03 348 2.13 208 2.14 213 2.15 166 2.16 167 2.17 402 2.19 135 3.32
78 3.40 76 3.43 87 3.46
4 0.022 0.695 0.401- 169 2.03 164 2.13 312 2.14 317 2.15 270 2.16 271 2.17 218 2.19 89 3.32
80 3.40 102 3.43 113 3.46
5 0.022 0.750 0.528- 177 2.03 172 2.13 224 2.14 229 2.15 278 2.16 183 2.17 226 2.19 91 3.32
82 3.40 80 3.43 115 3.46
6 0.022 0.806 0.656- 185 2.03 180 2.13 232 2.14 237 2.15 190 2.16 191 2.17 234 2.19 93 3.32
84 3.40 82 3.43 117 3.46
7 0.522 0.861 0.783- 193 2.03 236 2.13 192 2.14 149 2.15 198 2.16 199 2.17 146 2.19 131 3.32
86 3.40 96 3.43 83 3.46
8 0.522 0.917 0.146- 393 2.03 157 2.15 206 2.16 207 2.17 346 2.19 488 2.83 88 3.40
9 0.522 0.973 0.274- 401 2.03 396 2.13 160 2.14 165 2.15 214 2.16 215 2.17 354 2.19 123 3.32
90 3.40 88 3.43 75 3.46
10 0.522 0.695 0.401- 217 2.03 212 2.13 264 2.14 269 2.15 318 2.16 319 2.17 170 2.19 77 3.32
92 3.40 114 3.43 101 3.46
11 0.522 0.750 0.528- 225 2.03 220 2.13 176 2.14 181 2.15 326 2.16 231 2.17 178 2.19 79 3.32
94 3.40 92 3.43 103 3.46
12 0.522 0.806 0.656- 233 2.03 228 2.13 184 2.14 189 2.15 238 2.16 239 2.17 186 2.19 81 3.32
96 3.40 94 3.43 105 3.46
13 0.022 0.528 0.783- 241 2.03 284 2.13 336 2.14 293 2.15 246 2.16 247 2.17 290 2.19 95 3.32
98 3.40 108 3.43 119 3.46
14 0.022 0.584 0.146- 153 2.03 301 2.15 254 2.16 255 2.17 202 2.19 454 3.28 100 3.40 496 3.46
15 0.022 0.639 0.274- 161 2.03 156 2.13 304 2.14 309 2.15 262 2.16 263 2.17 210 2.19 87 3.32
102 3.40 100 3.43 111 3.46
16 0.022 0.361 0.401- 265 2.03 260 2.13 408 2.14 413 2.15 366 2.16 367 2.17 314 2.19 113 3.32
104 3.40 126 3.43 137 3.46
17 0.022 0.417 0.528- 273 2.03 268 2.13 320 2.14 325 2.15 374 2.16 279 2.17 322 2.19 115 3.32
106 3.40 104 3.43 139 3.46
18 0.022 0.473 0.656- 281 2.03 276 2.13 328 2.14 333 2.15 286 2.16 287 2.17 330 2.19 117 3.32
108 3.40 106 3.43 141 3.46
19 0.522 0.528 0.783- 289 2.03 332 2.13 288 2.14 245 2.15 294 2.16 295 2.17 242 2.19 83 3.32
110 3.40 120 3.43 107 3.46
20 0.522 0.584 0.146- 201 2.03 253 2.15 302 2.16 303 2.17 154 2.19 478 3.06 458 3.39 112 3.40
21 0.522 0.639 0.274- 209 2.03 204 2.13 256 2.14 261 2.15 310 2.16 311 2.17 162 2.19 75 3.32
114 3.40 112 3.43 99 3.46
22 0.522 0.361 0.401- 313 2.03 308 2.13 360 2.14 365 2.15 414 2.16 415 2.17 266 2.19 101 3.32
116 3.40 138 3.43 125 3.46
23 0.522 0.417 0.528- 321 2.03 316 2.13 272 2.14 277 2.15 422 2.16 327 2.17 274 2.19 103 3.32
118 3.40 116 3.43 127 3.46
24 0.522 0.473 0.656- 329 2.03 324 2.13 280 2.14 285 2.15 334 2.16 335 2.17 282 2.19 105 3.32
120 3.40 118 3.43 129 3.46
25 0.022 0.195 0.783- 337 2.03 380 2.13 432 2.14 389 2.15 342 2.16 343 2.17 386 2.19 119 3.32
122 3.40 132 3.43 143 3.46
26 0.022 0.250 0.146- 249 2.03 397 2.15 350 2.16 351 2.17 298 2.19 434 3.20 466 3.35 124 3.40
27 0.022 0.306 0.274- 257 2.03 252 2.13 400 2.14 405 2.15 358 2.16 359 2.17 306 2.19 111 3.32
126 3.40 124 3.43 135 3.46
28 0.022 0.028 0.401- 361 2.03 356 2.13 216 2.14 221 2.15 174 2.16 175 2.17 410 2.19 137 3.32
128 3.40 78 3.43 89 3.46
29 0.022 0.084 0.528- 369 2.03 364 2.13 416 2.14 421 2.15 182 2.16 375 2.17 418 2.19 139 3.32
130 3.40 128 3.43 91 3.46
30 0.022 0.139 0.656- 377 2.03 372 2.13 424 2.14 429 2.15 382 2.16 383 2.17 426 2.19 141 3.32
132 3.40 130 3.43 93 3.46
31 0.522 0.195 0.783- 385 2.03 428 2.13 384 2.14 341 2.15 390 2.16 391 2.17 338 2.19 107 3.32
134 3.40 144 3.43 131 3.46
32 0.522 0.250 0.146- 297 2.03 349 2.15 398 2.16 399 2.17 250 2.19 448 2.95 136 3.40
33 0.522 0.306 0.274- 305 2.03 300 2.13 352 2.14 357 2.15 406 2.16 407 2.17 258 2.19 99 3.32
138 3.40 136 3.43 123 3.46
34 0.522 0.028 0.401- 409 2.03 404 2.13 168 2.14 173 2.15 222 2.16 223 2.17 362 2.19 125 3.32
140 3.40 90 3.43 77 3.46
35 0.522 0.084 0.528- 417 2.03 412 2.13 368 2.14 373 2.15 230 2.16 423 2.17 370 2.19 127 3.32
142 3.40 140 3.43 79 3.46
36 0.522 0.139 0.656- 425 2.03 420 2.13 376 2.14 381 2.15 430 2.16 431 2.17 378 2.19 129 3.32
144 3.40 142 3.43 81 3.46
37 0.263 0.711 0.796- 241 1.85 242 1.90 150 1.91 149 1.93 147 1.93
38 0.263 0.767 0.159- 153 1.85 154 1.90 158 1.91 157 1.93 155 1.93
39 0.263 0.822 0.287- 161 1.85 162 1.90 166 1.91 165 1.93 163 1.93
40 0.263 0.878 0.414- 169 1.85 170 1.90 174 1.91 173 1.93 171 1.93
41 0.263 0.933 0.541- 177 1.85 178 1.90 182 1.91 373 1.93 179 1.93
42 0.263 0.989 0.669- 185 1.85 186 1.90 382 1.91 381 1.93 187 1.93
43 0.763 0.711 0.796- 289 1.85 290 1.90 198 1.91 197 1.93 195 1.93
44 0.763 0.767 0.159- 201 1.85 202 1.90 206 1.91 205 1.93 203 1.93
45 0.763 0.822 0.287- 209 1.85 210 1.90 214 1.91 213 1.93 211 1.93
46 0.763 0.878 0.414- 217 1.85 218 1.90 222 1.91 221 1.93 219 1.93
47 0.763 0.933 0.541- 225 1.85 226 1.90 230 1.91 421 1.93 227 1.93
48 0.763 0.989 0.669- 233 1.85 234 1.90 430 1.91 429 1.93 235 1.93
49 0.263 0.378 0.796- 337 1.85 338 1.90 246 1.91 245 1.93 243 1.93
50 0.263 0.433 0.159- 249 1.85 250 1.90 254 1.91 253 1.93 251 1.93
51 0.263 0.489 0.287- 257 1.85 258 1.90 262 1.91 261 1.93 259 1.93
52 0.263 0.544 0.414- 265 1.85 266 1.90 270 1.91 269 1.93 267 1.93
53 0.263 0.600 0.541- 273 1.85 274 1.90 278 1.91 181 1.93 275 1.93
54 0.263 0.656 0.669- 281 1.85 282 1.90 190 1.91 189 1.93 283 1.93
55 0.763 0.378 0.796- 385 1.85 386 1.90 294 1.91 293 1.93 291 1.93
56 0.763 0.433 0.159- 297 1.85 298 1.90 302 1.91 301 1.93 299 1.93
57 0.763 0.489 0.287- 305 1.85 306 1.90 310 1.91 309 1.93 307 1.93
58 0.763 0.544 0.414- 313 1.85 314 1.90 318 1.91 317 1.93 315 1.93
59 0.763 0.600 0.541- 321 1.85 322 1.90 326 1.91 229 1.93 323 1.93
60 0.763 0.656 0.669- 329 1.85 330 1.90 238 1.91 237 1.93 331 1.93
61 0.263 0.044 0.796- 145 1.85 146 1.90 342 1.91 341 1.93 339 1.93
62 0.263 0.100 0.159- 345 1.85 346 1.90 350 1.91 349 1.93 347 1.93
63 0.263 0.156 0.287- 353 1.85 354 1.90 358 1.91 357 1.93 355 1.93
64 0.263 0.211 0.414- 361 1.85 362 1.90 366 1.91 365 1.93 363 1.93
65 0.263 0.267 0.541- 369 1.85 370 1.90 374 1.91 277 1.93 371 1.93
66 0.263 0.322 0.669- 377 1.85 378 1.90 286 1.91 285 1.93 379 1.93
67 0.763 0.044 0.796- 193 1.85 194 1.90 390 1.91 389 1.93 387 1.93
68 0.763 0.100 0.159- 393 1.85 394 1.90 398 1.91 397 1.93 395 1.93
69 0.763 0.156 0.287- 401 1.85 402 1.90 406 1.91 405 1.93 403 1.93
70 0.763 0.211 0.414- 409 1.85 410 1.90 414 1.91 413 1.93 411 1.93
71 0.763 0.267 0.541- 417 1.85 418 1.90 422 1.91 325 1.93 419 1.93
72 0.763 0.322 0.669- 425 1.85 426 1.90 334 1.91 333 1.93 427 1.93
73 0.474 0.742 0.856- 147 1.99 152 2.02 292 2.03 199 2.09 149 2.40 491 2.91 74 3.32 477 3.43
74 0.232 0.888 0.847- 339 2.05 148 2.06 151 2.09 152 2.11 145 2.22 149 2.28 487 3.23 73 3.32
1 3.40
75 0.474 0.798 0.219- 155 1.99 160 2.02 204 2.03 207 2.09 162 2.17 157 2.40 21 3.32 76 3.32
9 3.46
76 0.232 0.943 0.210- 347 2.05 348 2.06 159 2.09 160 2.11 166 2.21 345 2.22 157 2.28 75 3.32
2 3.40 3 3.43
77 0.474 0.853 0.346- 163 1.99 168 2.02 212 2.03 215 2.09 170 2.17 165 2.40 10 3.32 78 3.32
34 3.46
78 0.232 0.999 0.337- 355 2.05 356 2.06 167 2.09 168 2.11 174 2.21 353 2.22 165 2.28 77 3.32
3 3.40 28 3.43
79 0.474 0.909 0.474- 171 1.99 368 2.02 220 2.03 223 2.09 178 2.17 173 2.40 11 3.32 128 3.32
35 3.46
80 0.232 0.721 0.465- 171 2.05 172 2.06 271 2.09 176 2.11 278 2.21 169 2.22 269 2.28 103 3.32
4 3.40 5 3.43
81 0.474 0.965 0.601- 179 1.99 376 2.02 228 2.03 423 2.09 186 2.17 373 2.40 12 3.32 130 3.32
36 3.46
82 0.232 0.776 0.592- 179 2.05 180 2.06 183 2.09 184 2.11 190 2.21 177 2.22 181 2.28 105 3.32
5 3.40 6 3.43
83 0.474 0.687 0.728- 283 1.99 192 2.02 332 2.03 239 2.09 242 2.17 189 2.40 19 3.32 84 3.32
7 3.46
84 0.232 0.832 0.719- 187 2.05 188 2.06 191 2.09 192 2.11 150 2.21 185 2.22 189 2.28 83 3.32
6 3.40 1 3.43
85 0.974 0.742 0.856- 195 1.99 200 2.02 244 2.03 151 2.09 197 2.40 504 3.17 473 3.29 86 3.32
86 0.732 0.888 0.847- 387 2.05 196 2.06 199 2.09 200 2.11 193 2.22 197 2.28 501 3.28 85 3.32
7 3.40
87 0.974 0.798 0.219- 203 1.99 208 2.02 156 2.03 159 2.09 210 2.17 205 2.40 15 3.32 88 3.32
3 3.46
88 0.732 0.943 0.210- 395 2.05 396 2.06 207 2.09 208 2.11 214 2.21 393 2.22 205 2.28 87 3.32
8 3.40 9 3.43
89 0.974 0.853 0.346- 211 1.99 216 2.02 164 2.03 167 2.09 218 2.17 213 2.40 4 3.32 90 3.32
28 3.46
90 0.732 0.999 0.337- 403 2.05 404 2.06 215 2.09 216 2.11 222 2.21 401 2.22 213 2.28 89 3.32
9 3.40 34 3.43
91 0.974 0.909 0.474- 219 1.99 416 2.02 172 2.03 175 2.09 226 2.17 221 2.40 5 3.32 140 3.32
29 3.46
92 0.732 0.721 0.465- 219 2.05 220 2.06 319 2.09 224 2.11 326 2.21 217 2.22 317 2.28 115 3.32
10 3.40 11 3.43
93 0.974 0.965 0.601- 227 1.99 424 2.02 180 2.03 375 2.09 234 2.17 421 2.40 6 3.32 142 3.32
30 3.46
94 0.732 0.776 0.592- 227 2.05 228 2.06 231 2.09 232 2.11 238 2.21 225 2.22 229 2.28 117 3.32
11 3.40 12 3.43
95 0.974 0.687 0.728- 331 1.99 240 2.02 284 2.03 191 2.09 290 2.17 237 2.40 13 3.32 96 3.32
1 3.46
96 0.732 0.832 0.719- 235 2.05 236 2.06 239 2.09 240 2.11 198 2.21 233 2.22 237 2.28 95 3.32
12 3.40 7 3.43
97 0.474 0.409 0.856- 243 1.99 248 2.02 388 2.03 295 2.09 245 2.40 461 2.94 98 3.32 481 3.39
98 0.232 0.554 0.847- 147 2.05 244 2.06 247 2.09 248 2.11 241 2.22 245 2.28 97 3.32 13 3.40
457 3.44
99 0.474 0.465 0.219- 251 1.99 256 2.02 300 2.03 303 2.09 258 2.17 253 2.40 33 3.32 100 3.32
21 3.46
100 0.232 0.610 0.210- 155 2.05 156 2.06 255 2.09 256 2.11 262 2.21 153 2.22 253 2.28 99 3.32
14 3.40 15 3.43
101 0.474 0.520 0.346- 259 1.99 264 2.02 308 2.03 311 2.09 266 2.17 261 2.40 22 3.32 102 3.32
10 3.46
102 0.232 0.665 0.337- 163 2.05 164 2.06 263 2.09 264 2.11 270 2.21 161 2.22 261 2.28 101 3.32
15 3.40 4 3.43
103 0.474 0.576 0.474- 267 1.99 176 2.02 316 2.03 319 2.09 274 2.17 269 2.40 23 3.32 80 3.32
11 3.46
104 0.232 0.388 0.465- 267 2.05 268 2.06 367 2.09 272 2.11 374 2.21 265 2.22 365 2.28 127 3.32
16 3.40 17 3.43
105 0.474 0.631 0.601- 275 1.99 184 2.02 324 2.03 231 2.09 282 2.17 181 2.40 24 3.32 82 3.32
12 3.46
106 0.232 0.443 0.592- 275 2.05 276 2.06 279 2.09 280 2.11 286 2.21 273 2.22 277 2.28 129 3.32
17 3.40 18 3.43
107 0.474 0.353 0.728- 379 1.99 288 2.02 428 2.03 335 2.09 338 2.17 285 2.40 31 3.32 108 3.32
19 3.46
108 0.232 0.499 0.719- 283 2.05 284 2.06 287 2.09 288 2.11 246 2.21 281 2.22 285 2.28 107 3.32
18 3.40 13 3.43
109 0.974 0.409 0.856- 291 1.99 296 2.02 340 2.03 247 2.09 293 2.40 484 3.18 110 3.32 443 3.33
110 0.732 0.554 0.847- 195 2.05 292 2.06 295 2.09 296 2.11 289 2.22 293 2.28 109 3.32 19 3.40
481 3.47
111 0.974 0.465 0.219- 299 1.99 304 2.02 252 2.03 255 2.09 306 2.17 301 2.40 27 3.32 112 3.32
15 3.46
112 0.732 0.610 0.210- 203 2.05 204 2.06 303 2.09 304 2.11 310 2.21 201 2.22 301 2.28 111 3.32
20 3.40 21 3.43
113 0.974 0.520 0.346- 307 1.99 312 2.02 260 2.03 263 2.09 314 2.17 309 2.40 16 3.32 114 3.32
4 3.46
114 0.732 0.665 0.337- 211 2.05 212 2.06 311 2.09 312 2.11 318 2.21 209 2.22 309 2.28 113 3.32
21 3.40 10 3.43
115 0.974 0.576 0.474- 315 1.99 224 2.02 268 2.03 271 2.09 322 2.17 317 2.40 17 3.32 92 3.32
5 3.46
116 0.732 0.388 0.465- 315 2.05 316 2.06 415 2.09 320 2.11 422 2.21 313 2.22 413 2.28 139 3.32
22 3.40 23 3.43
117 0.974 0.631 0.601- 323 1.99 232 2.02 276 2.03 183 2.09 330 2.17 229 2.40 18 3.32 94 3.32
6 3.46
118 0.732 0.443 0.592- 323 2.05 324 2.06 327 2.09 328 2.11 334 2.21 321 2.22 325 2.28 141 3.32
23 3.40 24 3.43
119 0.974 0.353 0.728- 427 1.99 336 2.02 380 2.03 287 2.09 386 2.17 333 2.40 25 3.32 120 3.32
13 3.46
120 0.732 0.499 0.719- 331 2.05 332 2.06 335 2.09 336 2.11 294 2.21 329 2.22 333 2.28 119 3.32
24 3.40 19 3.43
121 0.474 0.076 0.856- 339 1.99 344 2.02 196 2.03 391 2.09 341 2.40 451 2.74 122 3.32
122 0.232 0.221 0.847- 243 2.05 340 2.06 343 2.09 344 2.11 337 2.22 341 2.28 447 3.18 121 3.32
25 3.40
123 0.474 0.131 0.219- 347 1.99 352 2.02 396 2.03 399 2.09 354 2.17 349 2.40 9 3.32 124 3.32
33 3.46
124 0.232 0.276 0.210- 251 2.05 252 2.06 351 2.09 352 2.11 358 2.21 249 2.22 349 2.28 123 3.32
26 3.40 27 3.43
125 0.474 0.187 0.346- 355 1.99 360 2.02 404 2.03 407 2.09 362 2.17 357 2.40 34 3.32 126 3.32
22 3.46
126 0.232 0.332 0.337- 259 2.05 260 2.06 359 2.09 360 2.11 366 2.21 257 2.22 357 2.28 125 3.32
27 3.40 16 3.43
127 0.474 0.242 0.474- 363 1.99 272 2.02 412 2.03 415 2.09 370 2.17 365 2.40 35 3.32 104 3.32
23 3.46
128 0.232 0.054 0.465- 363 2.05 364 2.06 175 2.09 368 2.11 182 2.21 361 2.22 173 2.28 79 3.32
28 3.40 29 3.43
129 0.474 0.298 0.601- 371 1.99 280 2.02 420 2.03 327 2.09 378 2.17 277 2.40 36 3.32 106 3.32
24 3.46
130 0.232 0.110 0.592- 371 2.05 372 2.06 375 2.09 376 2.11 382 2.21 369 2.22 373 2.28 81 3.32
29 3.40 30 3.43
131 0.474 0.020 0.728- 187 1.99 384 2.02 236 2.03 431 2.09 146 2.17 381 2.40 7 3.32 132 3.32
31 3.46
132 0.232 0.165 0.719- 379 2.05 380 2.06 383 2.09 384 2.11 342 2.21 377 2.22 381 2.28 131 3.32
30 3.40 25 3.43
133 0.974 0.076 0.856- 387 1.99 392 2.02 148 2.03 343 2.09 389 2.40 468 3.01 437 3.15 134 3.32
134 0.732 0.221 0.847- 291 2.05 388 2.06 391 2.09 392 2.11 385 2.22 389 2.28 465 3.22 133 3.32
31 3.40
135 0.974 0.131 0.219- 395 1.99 400 2.02 348 2.03 351 2.09 402 2.17 397 2.40 3 3.32 136 3.32
27 3.46
136 0.732 0.276 0.210- 299 2.05 300 2.06 399 2.09 400 2.11 406 2.21 297 2.22 397 2.28 135 3.32
32 3.40 33 3.43
137 0.974 0.187 0.346- 403 1.99 408 2.02 356 2.03 359 2.09 410 2.17 405 2.40 28 3.32 138 3.32
16 3.46
138 0.732 0.332 0.337- 307 2.05 308 2.06 407 2.09 408 2.11 414 2.21 305 2.22 405 2.28 137 3.32
33 3.40 22 3.43
139 0.974 0.242 0.474- 411 1.99 320 2.02 364 2.03 367 2.09 418 2.17 413 2.40 29 3.32 116 3.32
17 3.46
140 0.732 0.054 0.465- 411 2.05 412 2.06 223 2.09 416 2.11 230 2.21 409 2.22 221 2.28 91 3.32
34 3.40 35 3.43
141 0.974 0.298 0.601- 419 1.99 328 2.02 372 2.03 279 2.09 426 2.17 325 2.40 30 3.32 118 3.32
18 3.46
142 0.732 0.110 0.592- 419 2.05 420 2.06 423 2.09 424 2.11 430 2.21 417 2.22 421 2.28 93 3.32
35 3.40 36 3.43
143 0.974 0.020 0.728- 235 1.99 432 2.02 188 2.03 383 2.09 194 2.17 429 2.40 1 3.32 144 3.32
25 3.46
144 0.732 0.165 0.719- 427 2.05 428 2.06 431 2.09 432 2.11 390 2.21 425 2.22 429 2.28 143 3.32
36 3.40 31 3.43
145 0.154 0.949 0.802- 61 1.85 1 2.03 74 2.22
146 0.400 0.980 0.775- 61 1.90 131 2.17 7 2.19
147 0.331 0.669 0.837- 37 1.93 73 1.99 98 2.05
148 0.092 0.971 0.866- 133 2.03 74 2.06 437 2.39
149 0.363 0.812 0.811- 37 1.93 7 2.15 74 2.28 73 2.40
150 0.157 0.765 0.763- 37 1.91 1 2.16 84 2.21
151 0.111 0.794 0.824- 85 2.09 74 2.09 1 2.17
152 0.401 0.858 0.874- 73 2.02 74 2.11 487 2.27
153 0.154 0.671 0.165- 38 1.85 14 2.03 100 2.22
154 0.400 0.702 0.139- 38 1.90 20 2.19
155 0.331 0.725 0.200- 38 1.93 75 1.99 100 2.05
156 0.092 0.693 0.229- 87 2.03 100 2.06 15 2.13
157 0.363 0.868 0.174- 38 1.93 8 2.15 76 2.28 75 2.40
158 0.157 0.821 0.126- 38 1.91 2 2.16 470 2.19
159 0.111 0.849 0.187- 87 2.09 76 2.09 2 2.17
160 0.401 0.914 0.237- 75 2.02 76 2.11 9 2.14
161 0.154 0.726 0.292- 39 1.85 15 2.03 102 2.22
162 0.400 0.758 0.266- 39 1.90 75 2.17 21 2.19
163 0.331 0.780 0.328- 39 1.93 77 1.99 102 2.05
164 0.092 0.748 0.357- 89 2.03 102 2.06 4 2.13
165 0.363 0.924 0.302- 39 1.93 9 2.15 78 2.28 77 2.40
166 0.157 0.876 0.254- 39 1.91 3 2.16 76 2.21
167 0.111 0.905 0.315- 89 2.09 78 2.09 3 2.17
168 0.401 0.969 0.364- 77 2.02 78 2.11 34 2.14
169 0.154 0.782 0.420- 40 1.85 4 2.03 80 2.22
170 0.400 0.813 0.393- 40 1.90 77 2.17 10 2.19
171 0.331 0.836 0.455- 40 1.93 79 1.99 80 2.05
172 0.092 0.804 0.484- 91 2.03 80 2.06 5 2.13
173 0.363 0.979 0.429- 40 1.93 34 2.15 128 2.28 79 2.40
174 0.157 0.932 0.381- 40 1.91 28 2.16 78 2.21
175 0.111 0.960 0.442- 91 2.09 128 2.09 28 2.17
176 0.401 0.691 0.492- 103 2.02 80 2.11 11 2.14
177 0.154 0.838 0.547- 41 1.85 5 2.03 82 2.22
178 0.400 0.869 0.521- 41 1.90 79 2.17 11 2.19
179 0.331 0.891 0.582- 41 1.93 81 1.99 82 2.05
180 0.092 0.860 0.611- 93 2.03 82 2.06 6 2.13
181 0.363 0.701 0.556- 53 1.93 11 2.15 82 2.28 105 2.40
182 0.157 0.987 0.508- 41 1.91 29 2.16 128 2.21
183 0.111 0.683 0.569- 117 2.09 82 2.09 5 2.17
184 0.401 0.747 0.619- 105 2.02 82 2.11 12 2.14
185 0.154 0.893 0.674- 42 1.85 6 2.03 84 2.22
186 0.400 0.924 0.648- 42 1.90 81 2.17 12 2.19
187 0.331 0.947 0.710- 42 1.93 131 1.99 84 2.05
188 0.092 0.915 0.739- 143 2.03 84 2.06 1 2.13
189 0.363 0.757 0.684- 54 1.93 12 2.15 84 2.28 83 2.40
190 0.157 0.709 0.636- 54 1.91 6 2.16 82 2.21
191 0.111 0.738 0.697- 95 2.09 84 2.09 6 2.17
192 0.401 0.803 0.746- 83 2.02 84 2.11 7 2.14
193 0.654 0.949 0.802- 67 1.85 7 2.03 86 2.22
194 0.900 0.980 0.775- 67 1.90 143 2.17 1 2.19
195 0.831 0.669 0.837- 43 1.93 85 1.99 110 2.05
196 0.592 0.971 0.866- 121 2.03 86 2.06 501 2.60
197 0.863 0.812 0.811- 43 1.93 1 2.15 86 2.28 85 2.40
198 0.657 0.765 0.763- 43 1.91 7 2.16 96 2.21
199 0.611 0.794 0.824- 73 2.09 86 2.09 7 2.17
200 0.901 0.858 0.874- 85 2.02 504 2.03 86 2.11
201 0.654 0.671 0.165- 44 1.85 20 2.03 112 2.22
202 0.900 0.702 0.139- 44 1.90 14 2.19 496 2.58
203 0.831 0.725 0.200- 44 1.93 87 1.99 112 2.05
204 0.592 0.693 0.229- 75 2.03 112 2.06 21 2.13
205 0.863 0.868 0.174- 44 1.93 2 2.15 88 2.28 87 2.40
206 0.657 0.821 0.126- 44 1.91 8 2.16 492 2.16
207 0.611 0.849 0.187- 75 2.09 88 2.09 8 2.17
208 0.901 0.914 0.237- 87 2.02 88 2.11 3 2.14
209 0.654 0.726 0.292- 45 1.85 21 2.03 114 2.22
210 0.900 0.758 0.266- 45 1.90 87 2.17 15 2.19
211 0.831 0.780 0.328- 45 1.93 89 1.99 114 2.05
212 0.592 0.748 0.357- 77 2.03 114 2.06 10 2.13
213 0.863 0.924 0.302- 45 1.93 3 2.15 90 2.28 89 2.40
214 0.657 0.876 0.254- 45 1.91 9 2.16 88 2.21
215 0.611 0.905 0.315- 77 2.09 90 2.09 9 2.17
216 0.901 0.969 0.364- 89 2.02 90 2.11 28 2.14
217 0.654 0.782 0.420- 46 1.85 10 2.03 92 2.22
218 0.900 0.813 0.393- 46 1.90 89 2.17 4 2.19
219 0.831 0.836 0.455- 46 1.93 91 1.99 92 2.05
220 0.592 0.804 0.484- 79 2.03 92 2.06 11 2.13
221 0.863 0.979 0.429- 46 1.93 28 2.15 140 2.28 91 2.40
222 0.657 0.932 0.381- 46 1.91 34 2.16 90 2.21
223 0.611 0.960 0.442- 79 2.09 140 2.09 34 2.17
224 0.901 0.691 0.492- 115 2.02 92 2.11 5 2.14
225 0.654 0.838 0.547- 47 1.85 11 2.03 94 2.22
226 0.900 0.869 0.521- 47 1.90 91 2.17 5 2.19
227 0.831 0.891 0.582- 47 1.93 93 1.99 94 2.05
228 0.592 0.860 0.611- 81 2.03 94 2.06 12 2.13
229 0.863 0.701 0.556- 59 1.93 5 2.15 94 2.28 117 2.40
230 0.657 0.987 0.508- 47 1.91 35 2.16 140 2.21
231 0.611 0.683 0.569- 105 2.09 94 2.09 11 2.17
232 0.901 0.747 0.619- 117 2.02 94 2.11 6 2.14
233 0.654 0.893 0.674- 48 1.85 12 2.03 96 2.22
234 0.900 0.924 0.648- 48 1.90 93 2.17 6 2.19
235 0.831 0.947 0.710- 48 1.93 143 1.99 96 2.05
236 0.592 0.915 0.739- 131 2.03 96 2.06 7 2.13
237 0.863 0.757 0.684- 60 1.93 6 2.15 96 2.28 95 2.40
238 0.657 0.709 0.636- 60 1.91 12 2.16 94 2.21
239 0.611 0.738 0.697- 83 2.09 96 2.09 12 2.17
240 0.901 0.803 0.746- 95 2.02 96 2.11 1 2.14
241 0.154 0.615 0.802- 37 1.85 13 2.03 98 2.22
242 0.400 0.647 0.775- 37 1.90 83 2.17 19 2.19
243 0.331 0.336 0.837- 49 1.93 97 1.99 122 2.05
244 0.092 0.637 0.866- 85 2.03 98 2.06
245 0.363 0.479 0.811- 49 1.93 19 2.15 98 2.28 97 2.40
246 0.157 0.432 0.763- 49 1.91 13 2.16 108 2.21
247 0.111 0.460 0.824- 109 2.09 98 2.09 13 2.17
248 0.401 0.525 0.874- 97 2.02 98 2.11 477 2.50
249 0.154 0.338 0.165- 50 1.85 26 2.03 124 2.22
250 0.400 0.369 0.139- 50 1.90 32 2.19
251 0.331 0.391 0.200- 50 1.93 99 1.99 124 2.05
252 0.092 0.360 0.229- 111 2.03 124 2.06 27 2.13
253 0.363 0.535 0.174- 50 1.93 20 2.15 100 2.28 99 2.40
254 0.157 0.487 0.126- 50 1.91 14 2.16
255 0.111 0.516 0.187- 111 2.09 100 2.09 14 2.17
256 0.401 0.580 0.237- 99 2.02 100 2.11 21 2.14
257 0.154 0.393 0.292- 51 1.85 27 2.03 126 2.22
258 0.400 0.424 0.266- 51 1.90 99 2.17 33 2.19
259 0.331 0.447 0.328- 51 1.93 101 1.99 126 2.05
260 0.092 0.415 0.357- 113 2.03 126 2.06 16 2.13
261 0.363 0.590 0.302- 51 1.93 21 2.15 102 2.28 101 2.40
262 0.157 0.543 0.254- 51 1.91 15 2.16 100 2.21
263 0.111 0.571 0.315- 113 2.09 102 2.09 15 2.17
264 0.401 0.636 0.364- 101 2.02 102 2.11 10 2.14
265 0.154 0.449 0.420- 52 1.85 16 2.03 104 2.22
266 0.400 0.480 0.393- 52 1.90 101 2.17 22 2.19
267 0.331 0.502 0.455- 52 1.93 103 1.99 104 2.05
268 0.092 0.471 0.484- 115 2.03 104 2.06 17 2.13
269 0.363 0.646 0.429- 52 1.93 10 2.15 80 2.28 103 2.40
270 0.157 0.598 0.381- 52 1.91 4 2.16 102 2.21
271 0.111 0.627 0.442- 115 2.09 80 2.09 4 2.17
272 0.401 0.358 0.492- 127 2.02 104 2.11 23 2.14
273 0.154 0.504 0.547- 53 1.85 17 2.03 106 2.22
274 0.400 0.535 0.521- 53 1.90 103 2.17 23 2.19
275 0.331 0.558 0.582- 53 1.93 105 1.99 106 2.05
276 0.092 0.526 0.611- 117 2.03 106 2.06 18 2.13
277 0.363 0.368 0.556- 65 1.93 23 2.15 106 2.28 129 2.40
278 0.157 0.654 0.508- 53 1.91 5 2.16 80 2.21
279 0.111 0.349 0.569- 141 2.09 106 2.09 17 2.17
280 0.401 0.414 0.619- 129 2.02 106 2.11 24 2.14
281 0.154 0.560 0.674- 54 1.85 18 2.03 108 2.22
282 0.400 0.591 0.648- 54 1.90 105 2.17 24 2.19
283 0.331 0.613 0.710- 54 1.93 83 1.99 108 2.05
284 0.092 0.582 0.739- 95 2.03 108 2.06 13 2.13
285 0.363 0.424 0.684- 66 1.93 24 2.15 108 2.28 107 2.40
286 0.157 0.376 0.636- 66 1.91 18 2.16 106 2.21
287 0.111 0.405 0.697- 119 2.09 108 2.09 18 2.17
288 0.401 0.469 0.746- 107 2.02 108 2.11 19 2.14
289 0.654 0.615 0.802- 43 1.85 19 2.03 110 2.22
290 0.900 0.647 0.775- 43 1.90 95 2.17 13 2.19
291 0.831 0.336 0.837- 55 1.93 109 1.99 134 2.05
292 0.592 0.637 0.866- 73 2.03 110 2.06
293 0.863 0.479 0.811- 55 1.93 13 2.15 110 2.28 109 2.40
294 0.657 0.432 0.763- 55 1.91 19 2.16 120 2.21
295 0.611 0.460 0.824- 97 2.09 110 2.09 19 2.17
296 0.901 0.525 0.874- 109 2.02 110 2.11 498 2.27
297 0.654 0.338 0.165- 56 1.85 32 2.03 136 2.22
298 0.900 0.369 0.139- 56 1.90 26 2.19
299 0.831 0.391 0.200- 56 1.93 111 1.99 136 2.05
300 0.592 0.360 0.229- 99 2.03 136 2.06 33 2.13
301 0.863 0.535 0.174- 56 1.93 14 2.15 112 2.28 111 2.40
302 0.657 0.487 0.126- 56 1.91 20 2.16 482 2.59
303 0.611 0.516 0.187- 99 2.09 112 2.09 20 2.17
304 0.901 0.580 0.237- 111 2.02 112 2.11 15 2.14
305 0.654 0.393 0.292- 57 1.85 33 2.03 138 2.22
306 0.900 0.424 0.266- 57 1.90 111 2.17 27 2.19
307 0.831 0.447 0.328- 57 1.93 113 1.99 138 2.05
308 0.592 0.415 0.357- 101 2.03 138 2.06 22 2.13
309 0.863 0.590 0.302- 57 1.93 15 2.15 114 2.28 113 2.40
310 0.657 0.543 0.254- 57 1.91 21 2.16 112 2.21
311 0.611 0.571 0.315- 101 2.09 114 2.09 21 2.17
312 0.901 0.636 0.364- 113 2.02 114 2.11 4 2.14
313 0.654 0.449 0.420- 58 1.85 22 2.03 116 2.22
314 0.900 0.480 0.393- 58 1.90 113 2.17 16 2.19
315 0.831 0.502 0.455- 58 1.93 115 1.99 116 2.05
316 0.592 0.471 0.484- 103 2.03 116 2.06 23 2.13
317 0.863 0.646 0.429- 58 1.93 4 2.15 92 2.28 115 2.40
318 0.657 0.598 0.381- 58 1.91 10 2.16 114 2.21
319 0.611 0.627 0.442- 103 2.09 92 2.09 10 2.17
320 0.901 0.358 0.492- 139 2.02 116 2.11 17 2.14
321 0.654 0.504 0.547- 59 1.85 23 2.03 118 2.22
322 0.900 0.535 0.521- 59 1.90 115 2.17 17 2.19
323 0.831 0.558 0.582- 59 1.93 117 1.99 118 2.05
324 0.592 0.526 0.611- 105 2.03 118 2.06 24 2.13
325 0.863 0.368 0.556- 71 1.93 17 2.15 118 2.28 141 2.40
326 0.657 0.654 0.508- 59 1.91 11 2.16 92 2.21
327 0.611 0.349 0.569- 129 2.09 118 2.09 23 2.17
328 0.901 0.414 0.619- 141 2.02 118 2.11 18 2.14
329 0.654 0.560 0.674- 60 1.85 24 2.03 120 2.22
330 0.900 0.591 0.648- 60 1.90 117 2.17 18 2.19
331 0.831 0.613 0.710- 60 1.93 95 1.99 120 2.05
332 0.592 0.582 0.739- 83 2.03 120 2.06 19 2.13
333 0.863 0.424 0.684- 72 1.93 18 2.15 120 2.28 119 2.40
334 0.657 0.376 0.636- 72 1.91 24 2.16 118 2.21
335 0.611 0.405 0.697- 107 2.09 120 2.09 24 2.17
336 0.901 0.469 0.746- 119 2.02 120 2.11 13 2.14
337 0.154 0.282 0.802- 49 1.85 25 2.03 122 2.22
338 0.400 0.313 0.775- 49 1.90 107 2.17 31 2.19
339 0.331 0.002 0.837- 61 1.93 121 1.99 74 2.05
340 0.092 0.304 0.866- 109 2.03 122 2.06 443 2.38
341 0.363 0.146 0.811- 61 1.93 31 2.15 122 2.28 121 2.40
342 0.157 0.098 0.763- 61 1.91 25 2.16 132 2.21
343 0.111 0.127 0.824- 133 2.09 122 2.09 25 2.17
344 0.401 0.191 0.874- 121 2.02 122 2.11 447 2.47
345 0.154 0.004 0.165- 62 1.85 2 2.03 76 2.22
346 0.400 0.035 0.139- 62 1.90 8 2.19
347 0.331 0.058 0.200- 62 1.93 123 1.99 76 2.05
348 0.092 0.026 0.229- 135 2.03 76 2.06 3 2.13
349 0.363 0.201 0.174- 62 1.93 32 2.15 124 2.28 123 2.40
350 0.157 0.154 0.126- 62 1.91 26 2.16 434 2.19
351 0.111 0.183 0.187- 135 2.09 124 2.09 26 2.17
352 0.401 0.247 0.237- 123 2.02 124 2.11 33 2.14
353 0.154 0.060 0.292- 63 1.85 3 2.03 78 2.22
354 0.400 0.091 0.266- 63 1.90 123 2.17 9 2.19
355 0.331 0.113 0.328- 63 1.93 125 1.99 78 2.05
356 0.092 0.082 0.357- 137 2.03 78 2.06 28 2.13
357 0.363 0.257 0.302- 63 1.93 33 2.15 126 2.28 125 2.40
358 0.157 0.209 0.254- 63 1.91 27 2.16 124 2.21
359 0.111 0.238 0.315- 137 2.09 126 2.09 27 2.17
360 0.401 0.303 0.364- 125 2.02 126 2.11 22 2.14
361 0.154 0.115 0.420- 64 1.85 28 2.03 128 2.22
362 0.400 0.147 0.393- 64 1.90 125 2.17 34 2.19
363 0.331 0.169 0.455- 64 1.93 127 1.99 128 2.05
364 0.092 0.137 0.484- 139 2.03 128 2.06 29 2.13
365 0.363 0.312 0.429- 64 1.93 22 2.15 104 2.28 127 2.40
366 0.157 0.265 0.381- 64 1.91 16 2.16 126 2.21
367 0.111 0.294 0.442- 139 2.09 104 2.09 16 2.17
368 0.401 0.025 0.492- 79 2.02 128 2.11 35 2.14
369 0.154 0.171 0.547- 65 1.85 29 2.03 130 2.22
370 0.400 0.202 0.521- 65 1.90 127 2.17 35 2.19
371 0.331 0.225 0.582- 65 1.93 129 1.99 130 2.05
372 0.092 0.193 0.611- 141 2.03 130 2.06 30 2.13
373 0.363 0.035 0.556- 41 1.93 35 2.15 130 2.28 81 2.40
374 0.157 0.321 0.508- 65 1.91 17 2.16 104 2.21
375 0.111 0.016 0.569- 93 2.09 130 2.09 29 2.17
376 0.401 0.080 0.619- 81 2.02 130 2.11 36 2.14
377 0.154 0.226 0.674- 66 1.85 30 2.03 132 2.22
378 0.400 0.258 0.648- 66 1.90 129 2.17 36 2.19
379 0.331 0.280 0.710- 66 1.93 107 1.99 132 2.05
380 0.092 0.248 0.739- 119 2.03 132 2.06 25 2.13
381 0.363 0.090 0.684- 42 1.93 36 2.15 132 2.28 131 2.40
382 0.157 0.043 0.636- 42 1.91 30 2.16 130 2.21
383 0.111 0.071 0.697- 143 2.09 132 2.09 30 2.17
384 0.401 0.136 0.746- 131 2.02 132 2.11 31 2.14
385 0.654 0.282 0.802- 55 1.85 31 2.03 134 2.22
386 0.900 0.313 0.775- 55 1.90 119 2.17 25 2.19
387 0.831 0.002 0.837- 67 1.93 133 1.99 86 2.05
388 0.592 0.304 0.866- 97 2.03 134 2.06 465 2.60
389 0.863 0.146 0.811- 67 1.93 25 2.15 134 2.28 133 2.40
390 0.657 0.098 0.763- 67 1.91 31 2.16 144 2.21
391 0.611 0.127 0.824- 121 2.09 134 2.09 31 2.17
392 0.901 0.191 0.874- 133 2.02 134 2.11 468 2.26
393 0.654 0.004 0.165- 68 1.85 8 2.03 88 2.22
394 0.900 0.035 0.139- 68 1.90 2 2.19 502 2.60
395 0.831 0.058 0.200- 68 1.93 135 1.99 88 2.05
396 0.592 0.026 0.229- 123 2.03 88 2.06 9 2.13
397 0.863 0.201 0.174- 68 1.93 26 2.15 136 2.28 135 2.40
398 0.657 0.154 0.126- 68 1.91 32 2.16 452 2.18
399 0.611 0.183 0.187- 123 2.09 136 2.09 32 2.17
400 0.901 0.247 0.237- 135 2.02 136 2.11 27 2.14
401 0.654 0.060 0.292- 69 1.85 9 2.03 90 2.22
402 0.900 0.091 0.266- 69 1.90 135 2.17 3 2.19
403 0.831 0.113 0.328- 69 1.93 137 1.99 90 2.05
404 0.592 0.082 0.357- 125 2.03 90 2.06 34 2.13
405 0.863 0.257 0.302- 69 1.93 27 2.15 138 2.28 137 2.40
406 0.657 0.209 0.254- 69 1.91 33 2.16 136 2.21
407 0.611 0.238 0.315- 125 2.09 138 2.09 33 2.17
408 0.901 0.303 0.364- 137 2.02 138 2.11 16 2.14
409 0.654 0.115 0.420- 70 1.85 34 2.03 140 2.22
410 0.900 0.147 0.393- 70 1.90 137 2.17 28 2.19
411 0.831 0.169 0.455- 70 1.93 139 1.99 140 2.05
412 0.592 0.137 0.484- 127 2.03 140 2.06 35 2.13
413 0.863 0.312 0.429- 70 1.93 16 2.15 116 2.28 139 2.40
414 0.657 0.265 0.381- 70 1.91 22 2.16 138 2.21
415 0.611 0.294 0.442- 127 2.09 116 2.09 22 2.17
416 0.901 0.025 0.492- 91 2.02 140 2.11 29 2.14
417 0.654 0.171 0.547- 71 1.85 35 2.03 142 2.22
418 0.900 0.202 0.521- 71 1.90 139 2.17 29 2.19
419 0.831 0.225 0.582- 71 1.93 141 1.99 142 2.05
420 0.592 0.193 0.611- 129 2.03 142 2.06 36 2.13
421 0.863 0.035 0.556- 47 1.93 29 2.15 142 2.28 93 2.40
422 0.657 0.321 0.508- 71 1.91 23 2.16 116 2.21
423 0.611 0.016 0.569- 81 2.09 142 2.09 35 2.17
424 0.901 0.080 0.619- 93 2.02 142 2.11 30 2.14
425 0.654 0.226 0.674- 72 1.85 36 2.03 144 2.22
426 0.900 0.258 0.648- 72 1.90 141 2.17 30 2.19
427 0.831 0.280 0.710- 72 1.93 119 1.99 144 2.05
428 0.592 0.248 0.739- 107 2.03 144 2.06 31 2.13
429 0.863 0.090 0.684- 48 1.93 30 2.15 144 2.28 143 2.40
430 0.657 0.043 0.636- 48 1.91 36 2.16 142 2.21
431 0.611 0.071 0.697- 131 2.09 144 2.09 36 2.17
432 0.901 0.136 0.746- 143 2.02 144 2.11 25 2.14
433 0.069 0.153 0.974- 540 2.06 519 2.06 515 2.10 509 2.10 506 2.11 505 2.11 464 2.82 436 2.82
445 2.94 468 2.94 441 2.96 437 2.96 467 2.96 447 2.96 435 2.99 443 2.99
434 0.069 0.153 0.077- 539 2.06 517 2.06 513 2.10 507 2.10 506 2.11 350 2.19 466 2.82 438 2.82
467 2.94 435 2.96 445 2.96 441 2.99 444 3.04 502 3.04 26 3.20
435 0.097 0.014 0.026- 574 2.06 510 2.06 542 2.10 506 2.10 509 2.11 507 2.11 485 2.82 467 2.82
500 2.94 438 2.94 469 2.96 434 2.96 436 2.96 502 2.96 433 2.99 470 2.99
436 0.292 0.042 0.974- 523 2.06 509 2.06 559 2.10 519 2.10 510 2.11 508 2.11 486 2.82 433 2.82
449 2.94 437 2.94 445 2.96 487 2.96 435 2.96 451 2.96 485 2.99 447 2.99
437 0.097 0.014 0.923- 572 2.06 508 2.06 541 2.10 505 2.10 509 2.11 148 2.39 487 2.82 468 2.82
436 2.94 433 2.96 500 2.96 469 2.99 504 3.04 447 3.04 133 3.15
438 0.292 0.042 0.077- 521 2.06 507 2.06 557 2.10 517 2.10 510 2.11 488 2.82 434 2.82 435 2.94
485 2.96 449 2.96 445 2.99 448 3.04 470 3.04
439 0.014 0.431 0.974- 529 2.06 556 2.06 570 2.10 515 2.10 512 2.11 511 2.11 480 2.82 442 2.82
455 2.94 484 2.94 497 2.96 443 2.96 483 2.96 457 2.96 441 2.99 498 2.99
440 0.014 0.431 0.077- 527 2.06 555 2.06 569 2.10 513 2.10 512 2.11 482 2.82 444 2.82 483 2.94
441 2.96 455 2.96 497 2.99 454 3.04 466 3.04
441 0.042 0.292 0.026- 516 2.06 538 2.06 506 2.10 512 2.10 515 2.11 513 2.11 445 2.82 483 2.82
464 2.94 444 2.94 433 2.96 440 2.96 442 2.96 466 2.96 439 2.99 434 2.99
442 0.236 0.319 0.974- 515 2.06 533 2.06 519 2.10 529 2.10 516 2.11 514 2.11 446 2.82 439 2.82
459 2.94 443 2.94 455 2.96 447 2.96 441 2.96 461 2.96 445 2.99 457 2.99
443 0.042 0.292 0.923- 514 2.06 536 2.06 505 2.10 511 2.10 515 2.11 340 2.38 447 2.82 484 2.82
442 2.94 439 2.96 464 2.96 433 2.99 457 3.04 468 3.04 109 3.33
444 0.236 0.319 0.077- 513 2.06 531 2.06 517 2.10 527 2.10 516 2.11 448 2.82 440 2.82 441 2.94
445 2.96 459 2.96 455 2.99 434 3.04 458 3.04
445 0.264 0.181 0.026- 520 2.06 506 2.06 516 2.10 510 2.10 519 2.11 517 2.11 441 2.82 449 2.82
433 2.94 448 2.94 436 2.96 444 2.96 446 2.96 434 2.96 442 2.99 438 2.99
446 0.458 0.208 0.974- 519 2.06 537 2.06 533 2.10 523 2.10 520 2.11 518 2.11 442 2.82 450 2.82
463 2.94 447 2.94 459 2.96 451 2.96 445 2.96 465 2.96 449 2.99 461 2.99
447 0.264 0.181 0.923- 518 2.06 505 2.06 514 2.10 508 2.10 519 2.11 344 2.47 443 2.82 451 2.82
446 2.94 442 2.96 433 2.96 436 2.99 461 3.04 437 3.04 122 3.18
448 0.458 0.208 0.077- 517 2.06 535 2.06 531 2.10 521 2.10 520 2.11 444 2.82 452 2.82 445 2.94
32 2.95 449 2.96 463 2.96 459 2.99 438 3.04 462 3.04
449 0.486 0.069 0.026- 510 2.06 524 2.06 560 2.10 520 2.10 523 2.11 521 2.11 499 2.82 445 2.82
436 2.94 452 2.94 486 2.96 448 2.96 450 2.96 438 2.96 446 2.99 488 2.99
450 0.681 0.097 0.974- 540 2.06 523 2.06 573 2.10 537 2.10 524 2.11 522 2.11 500 2.82 446 2.82
467 2.94 451 2.94 463 2.96 501 2.96 449 2.96 468 2.96 499 2.99 465 2.99
451 0.486 0.069 0.923- 508 2.06 522 2.06 558 2.10 518 2.10 523 2.11 121 2.74 501 2.82 447 2.82
450 2.94 446 2.96 436 2.96 486 2.99 487 3.04 465 3.04
452 0.681 0.097 0.077- 539 2.06 521 2.06 571 2.10 535 2.10 524 2.11 398 2.18 502 2.82 448 2.82
449 2.94 499 2.96 467 2.96 463 2.99 488 3.04 466 3.04
453 0.181 0.597 0.974- 549 2.06 570 2.06 529 2.10 545 2.10 526 2.11 525 2.11 456 2.82 494 2.82
475 2.94 498 2.94 471 2.96 457 2.96 497 2.96 477 2.96 455 2.99 473 2.99
454 0.181 0.597 0.077- 547 2.06 569 2.06 527 2.10 543 2.10 526 2.11 458 2.82 496 2.82 497 2.94
455 2.96 475 2.96 471 2.99 440 3.04 474 3.04 14 3.28
455 0.208 0.458 0.026- 512 2.06 530 2.06 526 2.10 516 2.10 529 2.11 527 2.11 497 2.82 459 2.82
439 2.94 458 2.94 442 2.96 454 2.96 456 2.96 440 2.96 453 2.99 444 2.99
456 0.403 0.486 0.974- 553 2.06 529 2.06 549 2.10 533 2.10 530 2.11 528 2.11 453 2.82 460 2.82
479 2.94 457 2.94 475 2.96 461 2.96 455 2.96 481 2.96 459 2.99 477 2.99
457 0.208 0.458 0.923- 511 2.06 528 2.06 525 2.10 514 2.10 529 2.11 498 2.82 461 2.82 456 2.94
453 2.96 439 2.96 442 2.99 443 3.04 477 3.04 98 3.44
458 0.403 0.486 0.077- 551 2.06 527 2.06 547 2.10 531 2.10 530 2.11 454 2.82 462 2.82 455 2.94
459 2.96 479 2.96 475 2.99 478 3.04 444 3.04 20 3.39
459 0.431 0.347 0.026- 534 2.06 516 2.06 520 2.10 530 2.10 533 2.11 531 2.11 463 2.82 455 2.82
442 2.94 462 2.94 446 2.96 458 2.96 460 2.96 444 2.96 456 2.99 448 2.99
460 0.625 0.375 0.974- 533 2.06 556 2.06 553 2.10 537 2.10 534 2.11 532 2.11 456 2.82 464 2.82
483 2.94 461 2.94 479 2.96 465 2.96 459 2.96 484 2.96 463 2.99 481 2.99
461 0.431 0.347 0.923- 532 2.06 514 2.06 518 2.10 528 2.10 533 2.11 465 2.82 457 2.82 97 2.94
460 2.94 456 2.96 442 2.96 446 2.99 447 3.04 481 3.04
462 0.625 0.375 0.077- 531 2.06 555 2.06 551 2.10 535 2.10 534 2.11 466 2.82 458 2.82 459 2.94
463 2.96 483 2.96 479 2.99 448 3.04 482 3.04
463 0.653 0.236 0.026- 538 2.06 520 2.06 534 2.10 524 2.10 537 2.11 535 2.11 459 2.82 467 2.82
446 2.94 466 2.94 450 2.96 462 2.96 464 2.96 448 2.96 460 2.99 452 2.99
464 0.847 0.264 0.974- 537 2.06 515 2.06 540 2.10 556 2.10 538 2.11 536 2.11 433 2.82 460 2.82
441 2.94 465 2.94 483 2.96 468 2.96 463 2.96 443 2.96 467 2.99 484 2.99
465 0.653 0.236 0.923- 536 2.06 518 2.06 532 2.10 522 2.10 537 2.11 388 2.60 461 2.82 468 2.82
464 2.94 460 2.96 446 2.96 450 2.99 484 3.04 451 3.04 134 3.22
466 0.847 0.264 0.077- 535 2.06 513 2.06 539 2.10 555 2.10 538 2.11 434 2.82 462 2.82 463 2.94
467 2.96 441 2.96 483 2.99 452 3.04 440 3.04 26 3.35
467 0.875 0.125 0.026- 506 2.06 524 2.06 538 2.10 574 2.10 540 2.11 539 2.11 435 2.82 463 2.82
450 2.94 434 2.94 500 2.96 466 2.96 433 2.96 452 2.96 464 2.99 502 2.99
468 0.875 0.125 0.923- 505 2.06 522 2.06 536 2.10 572 2.10 540 2.11 392 2.26 465 2.82 437 2.82
433 2.94 464 2.96 450 2.96 500 2.99 133 3.01 501 3.04 443 3.04
469 0.125 0.875 0.974- 559 2.06 576 2.06 509 2.10 545 2.10 542 2.11 541 2.11 472 2.82 500 2.82
485 2.94 504 2.94 435 2.96 473 2.96 503 2.96 487 2.96 471 2.99 437 2.99
470 0.125 0.875 0.077- 557 2.06 575 2.06 507 2.10 543 2.10 542 2.11 158 2.19 502 2.82 474 2.82
503 2.94 471 2.96 485 2.96 435 2.99 496 3.04 438 3.04 2 3.08
471 0.153 0.736 0.026- 546 2.06 568 2.06 542 2.10 526 2.10 545 2.11 543 2.11 503 2.82 475 2.82
494 2.94 474 2.94 453 2.96 470 2.96 472 2.96 496 2.96 469 2.99 454 2.99
472 0.347 0.764 0.974- 545 2.06 563 2.06 549 2.10 559 2.10 546 2.11 544 2.11 476 2.82 469 2.82
489 2.94 473 2.94 485 2.96 477 2.96 471 2.96 491 2.96 475 2.99 487 2.99
473 0.153 0.736 0.923- 544 2.06 566 2.06 541 2.10 525 2.10 545 2.11 504 2.82 477 2.82 472 2.94
469 2.96 494 2.96 453 2.99 487 3.04 498 3.04 85 3.29
474 0.347 0.764 0.077- 543 2.06 561 2.06 547 2.10 557 2.10 546 2.11 478 2.82 470 2.82 471 2.94
475 2.96 489 2.96 485 2.99 454 3.04 488 3.04
475 0.375 0.625 0.026- 526 2.06 550 2.06 546 2.10 530 2.10 549 2.11 547 2.11 471 2.82 479 2.82
453 2.94 478 2.94 456 2.96 474 2.96 476 2.96 454 2.96 472 2.99 458 2.99
476 0.569 0.653 0.974- 549 2.06 567 2.06 563 2.10 553 2.10 550 2.11 548 2.11 472 2.82 480 2.82
493 2.94 477 2.94 489 2.96 481 2.96 475 2.96 495 2.96 479 2.99 491 2.99
477 0.375 0.625 0.923- 525 2.06 548 2.06 544 2.10 528 2.10 549 2.11 248 2.50 481 2.82 473 2.82
476 2.94 472 2.96 453 2.96 456 2.99 491 3.04 457 3.04 73 3.43
478 0.569 0.653 0.077- 547 2.06 565 2.06 561 2.10 551 2.10 550 2.11 474 2.82 482 2.82 475 2.94
479 2.96 493 2.96 489 2.99 492 3.04 458 3.04 20 3.06
479 0.597 0.514 0.026- 530 2.06 554 2.06 534 2.10 550 2.10 553 2.11 551 2.11 483 2.82 475 2.82
456 2.94 482 2.94 460 2.96 478 2.96 480 2.96 458 2.96 476 2.99 462 2.99
480 0.792 0.542 0.974- 570 2.06 553 2.06 556 2.10 567 2.10 554 2.11 552 2.11 439 2.82 476 2.82
497 2.94 481 2.94 493 2.96 484 2.96 479 2.96 498 2.96 483 2.99 495 2.99
481 0.597 0.514 0.923- 528 2.06 552 2.06 532 2.10 548 2.10 553 2.11 484 2.82 477 2.82 480 2.94
476 2.96 456 2.96 460 2.99 461 3.04 495 3.04 97 3.39 110 3.47
482 0.792 0.542 0.077- 569 2.06 551 2.06 555 2.10 565 2.10 554 2.11 302 2.59 440 2.82 478 2.82
479 2.94 483 2.96 497 2.96 493 2.99 496 3.04 462 3.04
483 0.819 0.403 0.026- 534 2.06 512 2.06 554 2.10 538 2.10 556 2.11 555 2.11 479 2.82 441 2.82
460 2.94 440 2.94 464 2.96 482 2.96 439 2.96 462 2.96 480 2.99 466 2.99
484 0.819 0.403 0.923- 532 2.06 511 2.06 552 2.10 536 2.10 556 2.11 481 2.82 443 2.82 439 2.94
480 2.96 460 2.96 464 2.99 498 3.04 465 3.04 109 3.18
485 0.319 0.903 0.026- 542 2.06 560 2.06 510 2.10 546 2.10 559 2.11 557 2.11 435 2.82 489 2.82
469 2.94 488 2.94 472 2.96 438 2.96 486 2.96 470 2.96 436 2.99 474 2.99
486 0.514 0.931 0.974- 573 2.06 559 2.06 523 2.10 563 2.10 560 2.11 558 2.11 436 2.82 490 2.82
499 2.94 487 2.94 449 2.96 491 2.96 485 2.96 501 2.96 489 2.99 451 2.99
487 0.319 0.903 0.923- 541 2.06 558 2.06 508 2.10 544 2.10 559 2.11 152 2.27 437 2.82 491 2.82
486 2.94 436 2.96 469 2.96 472 2.99 451 3.04 473 3.04 74 3.23
488 0.514 0.931 0.077- 571 2.06 557 2.06 521 2.10 561 2.10 560 2.11 438 2.82 492 2.82 8 2.83
485 2.94 489 2.96 499 2.96 449 2.99 452 3.04 474 3.04
489 0.542 0.792 0.026- 564 2.06 546 2.06 550 2.10 560 2.10 563 2.11 561 2.11 493 2.82 485 2.82
472 2.94 492 2.94 476 2.96 488 2.96 490 2.96 474 2.96 486 2.99 478 2.99
490 0.736 0.819 0.974- 563 2.06 576 2.06 567 2.10 573 2.10 564 2.11 562 2.11 494 2.82 486 2.82
503 2.94 491 2.94 499 2.96 495 2.96 489 2.96 504 2.96 493 2.99 501 2.99
491 0.542 0.792 0.923- 562 2.06 544 2.06 548 2.10 558 2.10 563 2.11 495 2.82 487 2.82 73 2.91
490 2.94 486 2.96 472 2.96 476 2.99 501 3.04 477 3.04
492 0.736 0.819 0.077- 561 2.06 575 2.06 565 2.10 571 2.10 564 2.11 206 2.16 496 2.82 488 2.82
489 2.94 493 2.96 503 2.96 499 2.99 478 3.04 502 3.04
493 0.764 0.681 0.026- 568 2.06 550 2.06 564 2.10 554 2.10 567 2.11 565 2.11 489 2.82 497 2.82
476 2.94 496 2.94 480 2.96 492 2.96 494 2.96 478 2.96 490 2.99 482 2.99
494 0.958 0.708 0.974- 567 2.06 545 2.06 576 2.10 570 2.10 568 2.11 566 2.11 490 2.82 453 2.82
471 2.94 495 2.94 503 2.96 498 2.96 493 2.96 473 2.96 497 2.99 504 2.99
495 0.764 0.681 0.923- 566 2.06 548 2.06 562 2.10 552 2.10 567 2.11 491 2.82 498 2.82 494 2.94
490 2.96 476 2.96 480 2.99 504 3.04 481 3.04
496 0.958 0.708 0.077- 565 2.06 543 2.06 575 2.10 569 2.10 568 2.11 202 2.58 492 2.82 454 2.82
493 2.94 497 2.96 471 2.96 503 2.99 482 3.04 470 3.04 14 3.46
497 0.986 0.569 0.026- 554 2.06 526 2.06 512 2.10 568 2.10 570 2.11 569 2.11 455 2.82 493 2.82
480 2.94 454 2.94 439 2.96 496 2.96 453 2.96 482 2.96 494 2.99 440 2.99
498 0.986 0.569 0.923- 552 2.06 525 2.06 511 2.10 566 2.10 570 2.11 296 2.27 457 2.82 495 2.82
453 2.94 494 2.96 480 2.96 439 2.99 484 3.04 473 3.04
499 0.708 0.958 0.026- 560 2.06 574 2.06 524 2.10 564 2.10 573 2.11 571 2.11 449 2.82 503 2.82
486 2.94 502 2.94 490 2.96 452 2.96 500 2.96 488 2.96 450 2.99 492 2.99
500 0.903 0.986 0.974- 509 2.06 573 2.06 540 2.10 576 2.10 574 2.11 572 2.11 450 2.82 469 2.82
435 2.94 501 2.94 467 2.96 504 2.96 499 2.96 437 2.96 503 2.99 468 2.99
501 0.708 0.958 0.923- 558 2.06 572 2.06 522 2.10 562 2.10 573 2.11 196 2.60 451 2.82 504 2.82
500 2.94 450 2.96 486 2.96 490 2.99 491 3.04 468 3.04 86 3.28
502 0.903 0.986 0.077- 507 2.06 571 2.06 539 2.10 575 2.10 574 2.11 394 2.60 452 2.82 470 2.82
499 2.94 503 2.96 435 2.96 467 2.99 434 3.04 492 3.04 2 3.25
503 0.931 0.847 0.026- 542 2.06 564 2.06 568 2.10 574 2.10 576 2.11 575 2.11 471 2.82 499 2.82
490 2.94 470 2.94 494 2.96 502 2.96 469 2.96 492 2.96 500 2.99 496 2.99
504 0.931 0.847 0.923- 200 2.03 541 2.06 562 2.06 566 2.10 572 2.10 576 2.11 473 2.82 501 2.82
469 2.94 500 2.96 490 2.96 494 2.99 495 3.04 437 3.04 85 3.17
505 0.069 0.153 0.923- 468 2.06 447 2.06 443 2.10 437 2.10 433 2.11
506 0.069 0.153 0.026- 467 2.06 445 2.06 441 2.10 435 2.10 433 2.11 434 2.11
507 0.097 0.014 0.077- 502 2.06 438 2.06 470 2.10 434 2.10 435 2.11
508 0.292 0.042 0.923- 451 2.06 437 2.06 487 2.10 447 2.10 436 2.11
509 0.097 0.014 0.974- 500 2.06 436 2.06 469 2.10 433 2.10 435 2.11 437 2.11
510 0.292 0.042 0.026- 449 2.06 435 2.06 485 2.10 445 2.10 436 2.11 438 2.11
511 0.014 0.431 0.923- 457 2.06 484 2.06 498 2.10 443 2.10 439 2.11
512 0.014 0.431 0.026- 455 2.06 483 2.06 497 2.10 441 2.10 439 2.11 440 2.11
513 0.042 0.292 0.077- 444 2.06 466 2.06 434 2.10 440 2.10 441 2.11
514 0.236 0.319 0.923- 443 2.06 461 2.06 447 2.10 457 2.10 442 2.11
515 0.042 0.292 0.974- 442 2.06 464 2.06 433 2.10 439 2.10 441 2.11 443 2.11
516 0.236 0.319 0.026- 441 2.06 459 2.06 445 2.10 455 2.10 442 2.11 444 2.11
517 0.264 0.181 0.077- 448 2.06 434 2.06 444 2.10 438 2.10 445 2.11
518 0.458 0.208 0.923- 447 2.06 465 2.06 461 2.10 451 2.10 446 2.11
519 0.264 0.181 0.974- 446 2.06 433 2.06 442 2.10 436 2.10 445 2.11 447 2.11
520 0.458 0.208 0.026- 445 2.06 463 2.06 459 2.10 449 2.10 446 2.11 448 2.11
521 0.486 0.069 0.077- 438 2.06 452 2.06 488 2.10 448 2.10 449 2.11
522 0.681 0.097 0.923- 468 2.06 451 2.06 501 2.10 465 2.10 450 2.11
523 0.486 0.069 0.974- 436 2.06 450 2.06 486 2.10 446 2.10 449 2.11 451 2.11
524 0.681 0.097 0.026- 467 2.06 449 2.06 499 2.10 463 2.10 450 2.11 452 2.11
525 0.181 0.597 0.923- 477 2.06 498 2.06 457 2.10 473 2.10 453 2.11
526 0.181 0.597 0.026- 475 2.06 497 2.06 455 2.10 471 2.10 453 2.11 454 2.11
527 0.208 0.458 0.077- 440 2.06 458 2.06 454 2.10 444 2.10 455 2.11
528 0.403 0.486 0.923- 481 2.06 457 2.06 477 2.10 461 2.10 456 2.11
529 0.208 0.458 0.974- 439 2.06 456 2.06 453 2.10 442 2.10 455 2.11 457 2.11
530 0.403 0.486 0.026- 479 2.06 455 2.06 475 2.10 459 2.10 456 2.11 458 2.11
531 0.431 0.347 0.077- 462 2.06 444 2.06 448 2.10 458 2.10 459 2.11
532 0.625 0.375 0.923- 461 2.06 484 2.06 481 2.10 465 2.10 460 2.11
533 0.431 0.347 0.974- 460 2.06 442 2.06 446 2.10 456 2.10 459 2.11 461 2.11
534 0.625 0.375 0.026- 459 2.06 483 2.06 479 2.10 463 2.10 460 2.11 462 2.11
535 0.653 0.236 0.077- 466 2.06 448 2.06 462 2.10 452 2.10 463 2.11
536 0.847 0.264 0.923- 465 2.06 443 2.06 468 2.10 484 2.10 464 2.11
537 0.653 0.236 0.974- 464 2.06 446 2.06 460 2.10 450 2.10 463 2.11 465 2.11
538 0.847 0.264 0.026- 463 2.06 441 2.06 467 2.10 483 2.10 464 2.11 466 2.11
539 0.875 0.125 0.077- 434 2.06 452 2.06 466 2.10 502 2.10 467 2.11
540 0.875 0.125 0.974- 433 2.06 450 2.06 464 2.10 500 2.10 467 2.11 468 2.11
541 0.125 0.875 0.923- 487 2.06 504 2.06 437 2.10 473 2.10 469 2.11
542 0.125 0.875 0.026- 485 2.06 503 2.06 435 2.10 471 2.10 469 2.11 470 2.11
543 0.153 0.736 0.077- 474 2.06 496 2.06 470 2.10 454 2.10 471 2.11
544 0.347 0.764 0.923- 473 2.06 491 2.06 477 2.10 487 2.10 472 2.11
545 0.153 0.736 0.974- 472 2.06 494 2.06 469 2.10 453 2.10 471 2.11 473 2.11
546 0.347 0.764 0.026- 471 2.06 489 2.06 475 2.10 485 2.10 472 2.11 474 2.11
547 0.375 0.625 0.077- 454 2.06 478 2.06 474 2.10 458 2.10 475 2.11
548 0.569 0.653 0.923- 477 2.06 495 2.06 491 2.10 481 2.10 476 2.11
549 0.375 0.625 0.974- 453 2.06 476 2.06 472 2.10 456 2.10 475 2.11 477 2.11
550 0.569 0.653 0.026- 475 2.06 493 2.06 489 2.10 479 2.10 476 2.11 478 2.11
551 0.597 0.514 0.077- 458 2.06 482 2.06 462 2.10 478 2.10 479 2.11
552 0.792 0.542 0.923- 498 2.06 481 2.06 484 2.10 495 2.10 480 2.11
553 0.597 0.514 0.974- 456 2.06 480 2.06 460 2.10 476 2.10 479 2.11 481 2.11
554 0.792 0.542 0.026- 497 2.06 479 2.06 483 2.10 493 2.10 480 2.11 482 2.11
555 0.819 0.403 0.077- 462 2.06 440 2.06 482 2.10 466 2.10 483 2.11
556 0.819 0.403 0.974- 460 2.06 439 2.06 480 2.10 464 2.10 483 2.11 484 2.11
557 0.319 0.903 0.077- 470 2.06 488 2.06 438 2.10 474 2.10 485 2.11
558 0.514 0.931 0.923- 501 2.06 487 2.06 451 2.10 491 2.10 486 2.11
559 0.319 0.903 0.974- 469 2.06 486 2.06 436 2.10 472 2.10 485 2.11 487 2.11
560 0.514 0.931 0.026- 499 2.06 485 2.06 449 2.10 489 2.10 486 2.11 488 2.11
561 0.542 0.792 0.077- 492 2.06 474 2.06 478 2.10 488 2.10 489 2.11
562 0.736 0.819 0.923- 491 2.06 504 2.06 495 2.10 501 2.10 490 2.11
563 0.542 0.792 0.974- 490 2.06 472 2.06 476 2.10 486 2.10 489 2.11 491 2.11
564 0.736 0.819 0.026- 489 2.06 503 2.06 493 2.10 499 2.10 490 2.11 492 2.11
565 0.764 0.681 0.077- 496 2.06 478 2.06 492 2.10 482 2.10 493 2.11
566 0.958 0.708 0.923- 495 2.06 473 2.06 504 2.10 498 2.10 494 2.11
567 0.764 0.681 0.974- 494 2.06 476 2.06 490 2.10 480 2.10 493 2.11 495 2.11
568 0.958 0.708 0.026- 493 2.06 471 2.06 503 2.10 497 2.10 494 2.11 496 2.11
569 0.986 0.569 0.077- 482 2.06 454 2.06 440 2.10 496 2.10 497 2.11
570 0.986 0.569 0.974- 480 2.06 453 2.06 439 2.10 494 2.10 497 2.11 498 2.11
571 0.708 0.958 0.077- 488 2.06 502 2.06 452 2.10 492 2.10 499 2.11
572 0.903 0.986 0.923- 437 2.06 501 2.06 468 2.10 504 2.10 500 2.11
573 0.708 0.958 0.974- 486 2.06 500 2.06 450 2.10 490 2.10 499 2.11 501 2.11
574 0.903 0.986 0.026- 435 2.06 499 2.06 467 2.10 503 2.10 500 2.11 502 2.11
575 0.931 0.847 0.077- 470 2.06 492 2.06 496 2.10 502 2.10 503 2.11
576 0.931 0.847 0.974- 469 2.06 490 2.06 494 2.10 500 2.10 503 2.11 504 2.11
LATTYP: Found a triclinic cell.
ALAT = 14.9615724957
B/A-ratio = 2.7363386868
C/A-ratio = 0.6913743854
COS(alpha) = 0.0071362968
COS(beta) = 0.0089955371
COS(gamma) = 0.0111310756
Lattice vectors:
A1 = ( 0.1439384800, -14.9606491000, 0.0831370300)
A2 = ( -0.1418014900, -0.2295977000, 40.9390402400)
A3 = ( -10.3421934600, -0.1923545300, 0.0369185300)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 6335.1898
direct lattice vectors reciprocal lattice vectors
10.342193460 0.192354530 -0.036918530 0.096675167 0.000932015 0.000340083
-0.143938480 14.960649100 -0.083137030 -0.001241689 0.066832132 0.000370513
-0.141801490 -0.229597700 40.939040240 0.000084659 0.000136560 0.024427621
length of vectors
10.344047989 14.961572496 40.939929635 0.096680257 0.066844693 0.024428149
position of ions in fractional coordinates (direct lattice)
0.021874760 0.861423710 0.783187320
0.021874760 0.916979270 0.146343940
0.021874760 0.972534820 0.273712620
0.021874760 0.694757050 0.401081290
0.021874760 0.750312600 0.528449970
0.021874760 0.805868160 0.655818640
0.521874760 0.861423710 0.783187320
0.521874760 0.916979270 0.146343940
0.521874760 0.972534820 0.273712620
0.521874760 0.694757050 0.401081290
0.521874760 0.750312600 0.528449970
0.521874760 0.805868160 0.655818640
0.021874760 0.528090380 0.783187320
0.021874760 0.583645940 0.146343940
0.021874760 0.639201490 0.273712620
0.021874760 0.361423710 0.401081290
0.021874760 0.416979270 0.528449970
0.021874760 0.472534820 0.655818640
0.521874760 0.528090380 0.783187320
0.521874760 0.583645940 0.146343940
0.521874760 0.639201490 0.273712620
0.521874760 0.361423710 0.401081290
0.521874760 0.416979270 0.528449970
0.521874760 0.472534820 0.655818640
0.021874760 0.194757050 0.783187320
0.021874760 0.250312600 0.146343940
0.021874760 0.305868160 0.273712620
0.021874760 0.028090380 0.401081290
0.021874760 0.083645940 0.528449970
0.021874760 0.139201490 0.655818640
0.521874760 0.194757050 0.783187320
0.521874760 0.250312600 0.146343940
0.521874760 0.305868160 0.273712620
0.521874760 0.028090380 0.401081290
0.521874760 0.083645940 0.528449970
0.521874760 0.139201490 0.655818640
0.263265150 0.711150000 0.796006400
0.263265150 0.766705550 0.159163020
0.263265150 0.822261110 0.286531700
0.263265150 0.877816660 0.413900370
0.263265150 0.933372220 0.541269050
0.263265150 0.988927780 0.668637720
0.763265150 0.711150000 0.796006400
0.763265150 0.766705550 0.159163020
0.763265150 0.822261110 0.286531700
0.763265150 0.877816660 0.413900370
0.763265150 0.933372220 0.541269050
0.763265150 0.988927780 0.668637720
0.263265150 0.377816660 0.796006400
0.263265150 0.433372220 0.159163020
0.263265150 0.488927780 0.286531700
0.263265150 0.544483330 0.413900370
0.263265150 0.600038890 0.541269050
0.263265150 0.655594440 0.668637720
0.763265150 0.377816660 0.796006400
0.763265150 0.433372220 0.159163020
0.763265150 0.488927780 0.286531700
0.763265150 0.544483330 0.413900370
0.763265150 0.600038890 0.541269050
0.763265150 0.655594440 0.668637720
0.263265150 0.044483330 0.796006400
0.263265150 0.100038890 0.159163020
0.263265150 0.155594440 0.286531700
0.263265150 0.211150000 0.413900370
0.263265150 0.266705550 0.541269050
0.263265150 0.322261110 0.668637720
0.763265150 0.044483330 0.796006400
0.763265150 0.100038890 0.159163020
0.763265150 0.155594440 0.286531700
0.763265150 0.211150000 0.413900370
0.763265150 0.266705550 0.541269050
0.763265150 0.322261110 0.668637720
0.473912400 0.742281290 0.855751310
0.232091330 0.887595480 0.846785970
0.473912400 0.797836850 0.218907930
0.232091330 0.943151040 0.209942600
0.473912400 0.853392400 0.346276610
0.232091330 0.998706590 0.337311270
0.473912400 0.908947960 0.473645280
0.232091330 0.720928820 0.464679950
0.473912400 0.964503510 0.601013960
0.232091330 0.776484370 0.592048620
0.473912400 0.686725740 0.728382630
0.232091330 0.832039930 0.719417300
0.973912400 0.742281290 0.855751310
0.732091330 0.887595480 0.846785970
0.973912400 0.797836850 0.218907930
0.732091330 0.943151040 0.209942600
0.973912400 0.853392400 0.346276610
0.732091330 0.998706590 0.337311270
0.973912400 0.908947960 0.473645280
0.732091330 0.720928820 0.464679950
0.973912400 0.964503510 0.601013960
0.732091330 0.776484370 0.592048620
0.973912400 0.686725740 0.728382630
0.732091330 0.832039930 0.719417300
0.473912400 0.408947960 0.855751310
0.232091330 0.554262150 0.846785970
0.473912400 0.464503510 0.218907930
0.232091330 0.609817700 0.209942600
0.473912400 0.520059070 0.346276610
0.232091330 0.665373260 0.337311270
0.473912400 0.575614620 0.473645280
0.232091330 0.387595480 0.464679950
0.473912400 0.631170180 0.601013960
0.232091330 0.443151040 0.592048620
0.473912400 0.353392400 0.728382630
0.232091330 0.498706590 0.719417300
0.973912400 0.408947960 0.855751310
0.732091330 0.554262150 0.846785970
0.973912400 0.464503510 0.218907930
0.732091330 0.609817700 0.209942600
0.973912400 0.520059070 0.346276610
0.732091330 0.665373260 0.337311270
0.973912400 0.575614620 0.473645280
0.732091330 0.387595480 0.464679950
0.973912400 0.631170180 0.601013960
0.732091330 0.443151040 0.592048620
0.973912400 0.353392400 0.728382630
0.732091330 0.498706590 0.719417300
0.473912400 0.075614620 0.855751310
0.232091330 0.220928820 0.846785970
0.473912400 0.131170180 0.218907930
0.232091330 0.276484370 0.209942600
0.473912400 0.186725740 0.346276610
0.232091330 0.332039930 0.337311270
0.473912400 0.242281290 0.473645280
0.232091330 0.054262150 0.464679950
0.473912400 0.297836850 0.601013960
0.232091330 0.109817700 0.592048620
0.473912400 0.020059070 0.728382630
0.232091330 0.165373260 0.719417300
0.973912400 0.075614620 0.855751310
0.732091330 0.220928820 0.846785970
0.973912400 0.131170180 0.218907930
0.732091330 0.276484370 0.209942600
0.973912400 0.186725740 0.346276610
0.732091330 0.332039930 0.337311270
0.973912400 0.242281290 0.473645280
0.732091330 0.054262150 0.464679950
0.973912400 0.297836850 0.601013960
0.732091330 0.109817700 0.592048620
0.973912400 0.020059070 0.728382630
0.732091330 0.165373260 0.719417300
0.153670860 0.948667400 0.801628700
0.399738080 0.979859250 0.775461700
0.331102800 0.669054400 0.837229560
0.091898380 0.970682200 0.866210920
0.362755220 0.812432190 0.811057370
0.157220650 0.764993870 0.763126150
0.111398050 0.793714580 0.824130650
0.401072290 0.858145620 0.873717230
0.153670860 0.670889620 0.164785320
0.399738080 0.702081480 0.138618320
0.331102800 0.724609950 0.200386190
0.091898380 0.692904430 0.229367540
0.362755220 0.867987750 0.174214000
0.157220650 0.820549430 0.126282770
0.111398050 0.849270130 0.187287280
0.401072290 0.913701170 0.236873850
0.153670860 0.726445180 0.292154000
0.399738080 0.757637030 0.265987000
0.331102800 0.780165510 0.327754860
0.091898380 0.748459980 0.356736220
0.362755220 0.923543300 0.301582670
0.157220650 0.876104980 0.253651450
0.111398050 0.904825690 0.314655950
0.401072290 0.969256730 0.364242530
0.153670860 0.782000740 0.419522670
0.399738080 0.813192590 0.393355670
0.331102800 0.835721070 0.455123540
0.091898380 0.804015540 0.484104890
0.362755220 0.979098860 0.428951350
0.157220650 0.931660540 0.381020120
0.111398050 0.960381240 0.442024630
0.401072290 0.691478950 0.491611200
0.153670860 0.837556290 0.546891350
0.399738080 0.868748140 0.520724350
0.331102800 0.891276620 0.582492210
0.091898380 0.859571090 0.611473570
0.362755220 0.701321080 0.556320020
0.157220650 0.987216090 0.508388800
0.111398050 0.682603470 0.569393300
0.401072290 0.747034510 0.618979880
0.153670860 0.893111850 0.674260020
0.399738080 0.924303700 0.648093020
0.331102800 0.946832180 0.709860890
0.091898380 0.915126650 0.738842240
0.362755220 0.756876640 0.683688700
0.157220650 0.709438320 0.635757470
0.111398050 0.738159020 0.696761980
0.401072290 0.802590060 0.746348550
0.653670860 0.948667400 0.801628700
0.899738080 0.979859250 0.775461700
0.831102800 0.669054400 0.837229560
0.591898380 0.970682200 0.866210920
0.862755220 0.812432190 0.811057370
0.657220650 0.764993870 0.763126150
0.611398050 0.793714580 0.824130650
0.901072290 0.858145620 0.873717230
0.653670860 0.670889620 0.164785320
0.899738080 0.702081480 0.138618320
0.831102800 0.724609950 0.200386190
0.591898380 0.692904430 0.229367540
0.862755220 0.867987750 0.174214000
0.657220650 0.820549430 0.126282770
0.611398050 0.849270130 0.187287280
0.901072290 0.913701170 0.236873850
0.653670860 0.726445180 0.292154000
0.899738080 0.757637030 0.265987000
0.831102800 0.780165510 0.327754860
0.591898380 0.748459980 0.356736220
0.862755220 0.923543300 0.301582670
0.657220650 0.876104980 0.253651450
0.611398050 0.904825690 0.314655950
0.901072290 0.969256730 0.364242530
0.653670860 0.782000740 0.419522670
0.899738080 0.813192590 0.393355670
0.831102800 0.835721070 0.455123540
0.591898380 0.804015540 0.484104890
0.862755220 0.979098860 0.428951350
0.657220650 0.931660540 0.381020120
0.611398050 0.960381240 0.442024630
0.901072290 0.691478950 0.491611200
0.653670860 0.837556290 0.546891350
0.899738080 0.868748140 0.520724350
0.831102800 0.891276620 0.582492210
0.591898380 0.859571090 0.611473570
0.862755220 0.701321080 0.556320020
0.657220650 0.987216090 0.508388800
0.611398050 0.682603470 0.569393300
0.901072290 0.747034510 0.618979880
0.653670860 0.893111850 0.674260020
0.899738080 0.924303700 0.648093020
0.831102800 0.946832180 0.709860890
0.591898380 0.915126650 0.738842240
0.862755220 0.756876640 0.683688700
0.657220650 0.709438320 0.635757470
0.611398050 0.738159020 0.696761980
0.901072290 0.802590060 0.746348550
0.153670860 0.615334070 0.801628700
0.399738080 0.646525920 0.775461700
0.331102800 0.335721070 0.837229560
0.091898380 0.637348870 0.866210920
0.362755220 0.479098860 0.811057370
0.157220650 0.431660540 0.763126150
0.111398050 0.460381240 0.824130650
0.401072290 0.524812280 0.873717230
0.153670860 0.337556290 0.164785320
0.399738080 0.368748140 0.138618320
0.331102800 0.391276620 0.200386190
0.091898380 0.359571090 0.229367540
0.362755220 0.534654420 0.174214000
0.157220650 0.487216090 0.126282770
0.111398050 0.515936800 0.187287280
0.401072290 0.580367840 0.236873850
0.153670860 0.393111850 0.292154000
0.399738080 0.424303700 0.265987000
0.331102800 0.446832180 0.327754860
0.091898380 0.415126650 0.356736220
0.362755220 0.590209970 0.301582670
0.157220650 0.542771650 0.253651450
0.111398050 0.571492350 0.314655950
0.401072290 0.635923390 0.364242530
0.153670860 0.448667400 0.419522670
0.399738080 0.479859250 0.393355670
0.331102800 0.502387730 0.455123540
0.091898380 0.470682200 0.484104890
0.362755220 0.645765530 0.428951350
0.157220650 0.598327210 0.381020120
0.111398050 0.627047910 0.442024630
0.401072290 0.358145620 0.491611200
0.153670860 0.504222960 0.546891350
0.399738080 0.535414810 0.520724350
0.331102800 0.557943290 0.582492210
0.091898380 0.526237760 0.611473570
0.362755220 0.367987750 0.556320020
0.157220650 0.653882760 0.508388800
0.111398050 0.349270130 0.569393300
0.401072290 0.413701170 0.618979880
0.153670860 0.559778510 0.674260020
0.399738080 0.590970360 0.648093020
0.331102800 0.613498840 0.709860890
0.091898380 0.581793310 0.738842240
0.362755220 0.423543300 0.683688700
0.157220650 0.376104980 0.635757470
0.111398050 0.404825690 0.696761980
0.401072290 0.469256730 0.746348550
0.653670860 0.615334070 0.801628700
0.899738080 0.646525920 0.775461700
0.831102800 0.335721070 0.837229560
0.591898380 0.637348870 0.866210920
0.862755220 0.479098860 0.811057370
0.657220650 0.431660540 0.763126150
0.611398050 0.460381240 0.824130650
0.901072290 0.524812280 0.873717230
0.653670860 0.337556290 0.164785320
0.899738080 0.368748140 0.138618320
0.831102800 0.391276620 0.200386190
0.591898380 0.359571090 0.229367540
0.862755220 0.534654420 0.174214000
0.657220650 0.487216090 0.126282770
0.611398050 0.515936800 0.187287280
0.901072290 0.580367840 0.236873850
0.653670860 0.393111850 0.292154000
0.899738080 0.424303700 0.265987000
0.831102800 0.446832180 0.327754860
0.591898380 0.415126650 0.356736220
0.862755220 0.590209970 0.301582670
0.657220650 0.542771650 0.253651450
0.611398050 0.571492350 0.314655950
0.901072290 0.635923390 0.364242530
0.653670860 0.448667400 0.419522670
0.899738080 0.479859250 0.393355670
0.831102800 0.502387730 0.455123540
0.591898380 0.470682200 0.484104890
0.862755220 0.645765530 0.428951350
0.657220650 0.598327210 0.381020120
0.611398050 0.627047910 0.442024630
0.901072290 0.358145620 0.491611200
0.653670860 0.504222960 0.546891350
0.899738080 0.535414810 0.520724350
0.831102800 0.557943290 0.582492210
0.591898380 0.526237760 0.611473570
0.862755220 0.367987750 0.556320020
0.657220650 0.653882760 0.508388800
0.611398050 0.349270130 0.569393300
0.901072290 0.413701170 0.618979880
0.653670860 0.559778510 0.674260020
0.899738080 0.590970360 0.648093020
0.831102800 0.613498840 0.709860890
0.591898380 0.581793310 0.738842240
0.862755220 0.423543300 0.683688700
0.657220650 0.376104980 0.635757470
0.611398050 0.404825690 0.696761980
0.901072290 0.469256730 0.746348550
0.153670860 0.282000740 0.801628700
0.399738080 0.313192590 0.775461700
0.331102800 0.002387730 0.837229560
0.091898380 0.304015540 0.866210920
0.362755220 0.145765530 0.811057370
0.157220650 0.098327210 0.763126150
0.111398050 0.127047910 0.824130650
0.401072290 0.191478950 0.873717230
0.153670860 0.004222960 0.164785320
0.399738080 0.035414810 0.138618320
0.331102800 0.057943290 0.200386190
0.091898380 0.026237760 0.229367540
0.362755220 0.201321080 0.174214000
0.157220650 0.153882760 0.126282770
0.111398050 0.182603470 0.187287280
0.401072290 0.247034510 0.236873850
0.153670860 0.059778510 0.292154000
0.399738080 0.090970360 0.265987000
0.331102800 0.113498840 0.327754860
0.091898380 0.081793310 0.356736220
0.362755220 0.256876640 0.301582670
0.157220650 0.209438320 0.253651450
0.111398050 0.238159020 0.314655950
0.401072290 0.302590060 0.364242530
0.153670860 0.115334070 0.419522670
0.399738080 0.146525920 0.393355670
0.331102800 0.169054400 0.455123540
0.091898380 0.137348870 0.484104890
0.362755220 0.312432190 0.428951350
0.157220650 0.264993870 0.381020120
0.111398050 0.293714580 0.442024630
0.401072290 0.024812280 0.491611200
0.153670860 0.170889620 0.546891350
0.399738080 0.202081480 0.520724350
0.331102800 0.224609950 0.582492210
0.091898380 0.192904430 0.611473570
0.362755220 0.034654420 0.556320020
0.157220650 0.320549430 0.508388800
0.111398050 0.015936800 0.569393300
0.401072290 0.080367840 0.618979880
0.153670860 0.226445180 0.674260020
0.399738080 0.257637030 0.648093020
0.331102800 0.280165510 0.709860890
0.091898380 0.248459980 0.738842240
0.362755220 0.090209970 0.683688700
0.157220650 0.042771650 0.635757470
0.111398050 0.071492350 0.696761980
0.401072290 0.135923390 0.746348550
0.653670860 0.282000740 0.801628700
0.899738080 0.313192590 0.775461700
0.831102800 0.002387730 0.837229560
0.591898380 0.304015540 0.866210920
0.862755220 0.145765530 0.811057370
0.657220650 0.098327210 0.763126150
0.611398050 0.127047910 0.824130650
0.901072290 0.191478950 0.873717230
0.653670860 0.004222960 0.164785320
0.899738080 0.035414810 0.138618320
0.831102800 0.057943290 0.200386190
0.591898380 0.026237760 0.229367540
0.862755220 0.201321080 0.174214000
0.657220650 0.153882760 0.126282770
0.611398050 0.182603470 0.187287280
0.901072290 0.247034510 0.236873850
0.653670860 0.059778510 0.292154000
0.899738080 0.090970360 0.265987000
0.831102800 0.113498840 0.327754860
0.591898380 0.081793310 0.356736220
0.862755220 0.256876640 0.301582670
0.657220650 0.209438320 0.253651450
0.611398050 0.238159020 0.314655950
0.901072290 0.302590060 0.364242530
0.653670860 0.115334070 0.419522670
0.899738080 0.146525920 0.393355670
0.831102800 0.169054400 0.455123540
0.591898380 0.137348870 0.484104890
0.862755220 0.312432190 0.428951350
0.657220650 0.264993870 0.381020120
0.611398050 0.293714580 0.442024630
0.901072290 0.024812280 0.491611200
0.653670860 0.170889620 0.546891350
0.899738080 0.202081480 0.520724350
0.831102800 0.224609950 0.582492210
0.591898380 0.192904430 0.611473570
0.862755220 0.034654420 0.556320020
0.657220650 0.320549430 0.508388800
0.611398050 0.015936800 0.569393300
0.901072290 0.080367840 0.618979880
0.653670860 0.226445180 0.674260020
0.899738080 0.257637030 0.648093020
0.831102800 0.280165510 0.709860890
0.591898380 0.248459980 0.738842240
0.862755220 0.090209970 0.683688700
0.657220650 0.042771650 0.635757470
0.611398050 0.071492350 0.696761980
0.901072290 0.135923390 0.746348550
0.069444440 0.152777780 0.974186430
0.069444440 0.152777780 0.077440720
0.097222220 0.013888890 0.025813570
0.291666670 0.041666670 0.974186430
0.097222220 0.013888890 0.922559280
0.291666670 0.041666670 0.077440720
0.013888890 0.430555560 0.974186430
0.013888890 0.430555560 0.077440720
0.041666670 0.291666670 0.025813570
0.236111110 0.319444440 0.974186430
0.041666670 0.291666670 0.922559280
0.236111110 0.319444440 0.077440720
0.263888890 0.180555560 0.025813570
0.458333330 0.208333330 0.974186430
0.263888890 0.180555560 0.922559280
0.458333330 0.208333330 0.077440720
0.486111110 0.069444440 0.025813570
0.680555560 0.097222220 0.974186430
0.486111110 0.069444440 0.922559280
0.680555560 0.097222220 0.077440720
0.180555560 0.597222220 0.974186430
0.180555560 0.597222220 0.077440720
0.208333330 0.458333330 0.025813570
0.402777780 0.486111110 0.974186430
0.208333330 0.458333330 0.922559280
0.402777780 0.486111110 0.077440720
0.430555560 0.347222220 0.025813570
0.625000000 0.375000000 0.974186430
0.430555560 0.347222220 0.922559280
0.625000000 0.375000000 0.077440720
0.652777780 0.236111110 0.025813570
0.847222220 0.263888890 0.974186430
0.652777780 0.236111110 0.922559280
0.847222220 0.263888890 0.077440720
0.875000000 0.125000000 0.025813570
0.875000000 0.125000000 0.922559280
0.125000000 0.875000000 0.974186430
0.125000000 0.875000000 0.077440720
0.152777780 0.736111110 0.025813570
0.347222220 0.763888890 0.974186430
0.152777780 0.736111110 0.922559280
0.347222220 0.763888890 0.077440720
0.375000000 0.625000000 0.025813570
0.569444440 0.652777780 0.974186430
0.375000000 0.625000000 0.922559280
0.569444440 0.652777780 0.077440720
0.597222220 0.513888890 0.025813570
0.791666670 0.541666670 0.974186430
0.597222220 0.513888890 0.922559280
0.791666670 0.541666670 0.077440720
0.819444440 0.402777780 0.025813570
0.819444440 0.402777780 0.922559280
0.319444440 0.902777780 0.025813570
0.513888890 0.930555560 0.974186430
0.319444440 0.902777780 0.922559280
0.513888890 0.930555560 0.077440720
0.541666670 0.791666670 0.025813570
0.736111110 0.819444440 0.974186430
0.541666670 0.791666670 0.922559280
0.736111110 0.819444440 0.077440720
0.763888890 0.680555560 0.025813570
0.958333330 0.708333330 0.974186430
0.763888890 0.680555560 0.922559280
0.958333330 0.708333330 0.077440720
0.986111110 0.569444440 0.025813570
0.986111110 0.569444440 0.922559280
0.708333330 0.958333330 0.025813570
0.902777780 0.986111110 0.974186430
0.708333330 0.958333330 0.922559280
0.902777780 0.986111110 0.077440720
0.930555560 0.847222220 0.025813570
0.930555560 0.847222220 0.922559280
0.069444440 0.152777780 0.922559280
0.069444440 0.152777780 0.025813570
0.097222220 0.013888890 0.077440720
0.291666670 0.041666670 0.922559280
0.097222220 0.013888890 0.974186430
0.291666670 0.041666670 0.025813570
0.013888890 0.430555560 0.922559280
0.013888890 0.430555560 0.025813570
0.041666670 0.291666670 0.077440720
0.236111110 0.319444440 0.922559280
0.041666670 0.291666670 0.974186430
0.236111110 0.319444440 0.025813570
0.263888890 0.180555560 0.077440720
0.458333330 0.208333330 0.922559280
0.263888890 0.180555560 0.974186430
0.458333330 0.208333330 0.025813570
0.486111110 0.069444440 0.077440720
0.680555560 0.097222220 0.922559280
0.486111110 0.069444440 0.974186430
0.680555560 0.097222220 0.025813570
0.180555560 0.597222220 0.922559280
0.180555560 0.597222220 0.025813570
0.208333330 0.458333330 0.077440720
0.402777780 0.486111110 0.922559280
0.208333330 0.458333330 0.974186430
0.402777780 0.486111110 0.025813570
0.430555560 0.347222220 0.077440720
0.625000000 0.375000000 0.922559280
0.430555560 0.347222220 0.974186430
0.625000000 0.375000000 0.025813570
0.652777780 0.236111110 0.077440720
0.847222220 0.263888890 0.922559280
0.652777780 0.236111110 0.974186430
0.847222220 0.263888890 0.025813570
0.875000000 0.125000000 0.077440720
0.875000000 0.125000000 0.974186430
0.125000000 0.875000000 0.922559280
0.125000000 0.875000000 0.025813570
0.152777780 0.736111110 0.077440720
0.347222220 0.763888890 0.922559280
0.152777780 0.736111110 0.974186430
0.347222220 0.763888890 0.025813570
0.375000000 0.625000000 0.077440720
0.569444440 0.652777780 0.922559280
0.375000000 0.625000000 0.974186430
0.569444440 0.652777780 0.025813570
0.597222220 0.513888890 0.077440720
0.791666670 0.541666670 0.922559280
0.597222220 0.513888890 0.974186430
0.791666670 0.541666670 0.025813570
0.819444440 0.402777780 0.077440720
0.819444440 0.402777780 0.974186430
0.319444440 0.902777780 0.077440720
0.513888890 0.930555560 0.922559280
0.319444440 0.902777780 0.974186430
0.513888890 0.930555560 0.025813570
0.541666670 0.791666670 0.077440720
0.736111110 0.819444440 0.922559280
0.541666670 0.791666670 0.974186430
0.736111110 0.819444440 0.025813570
0.763888890 0.680555560 0.077440720
0.958333330 0.708333330 0.922559280
0.763888890 0.680555560 0.974186430
0.958333330 0.708333330 0.025813570
0.986111110 0.569444440 0.077440720
0.986111110 0.569444440 0.974186430
0.708333330 0.958333330 0.077440720
0.902777780 0.986111110 0.922559280
0.708333330 0.958333330 0.974186430
0.902777780 0.986111110 0.025813570
0.930555560 0.847222220 0.077440720
0.930555560 0.847222220 0.974186430
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
561 561
562 562
563 563
564 564
565 565
566 566
567 567
568 568
569 569
570 570
571 571
572 572
573 573
574 574
575 575
576 576
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.048337583 0.000466008 0.000170041 0.500000000 -0.000000000 0.000000000
-0.001241689 0.066832132 0.000370513 0.000000000 1.000000000 0.000000000
0.000084659 0.000136560 0.024427621 0.000000000 0.000000000 1.000000000
Length of vectors
0.048340129 0.066844693 0.024428149
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.048338 0.000466 0.000170 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 2570
number of dos NEDOS = 301 number of ions NIONS = 576
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 864000
max r-space proj IRMAX = 2608 max aug-charges IRDMAX= 7756
dimension x,y,z NGX = 54 NGY = 80 NGZ = 200
dimension x,y,z NGXF= 108 NGYF= 160 NGZF= 400
support grid NGXF= 108 NGYF= 160 NGZF= 400
ions per type = 36 36 72 288 72 72
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.89, 8.12 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 17.78, 16.24 a.u.
SYSTEM = Energy of Formation : Interfaces: (Hf3Al
POSCAR = Energy of Formation : Interfaces: (Hf3Al
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.87 24.40 66.76*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.245E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 178.49 26.98 91.22 16.00 47.88 14.00
Ionic Valenz
ZVAL = 10.00 3.00 12.00 6.00 12.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.44 1.18 1.45 0.73 1.45 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 4284.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.97E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.00 74.22
Fermi-wavevector in a.u.,A,eV,Ry = 1.436938 2.715420 28.093195 2.064792
Thomas-Fermi vector in A = 2.556071
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 428
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6335.19
direct lattice vectors reciprocal lattice vectors
10.342193460 0.192354530 -0.036918530 0.096675167 0.000932015 0.000340083
-0.143938480 14.960649100 -0.083137030 -0.001241689 0.066832132 0.000370513
-0.141801490 -0.229597700 40.939040240 0.000084659 0.000136560 0.024427621
length of vectors
10.344047989 14.961572496 40.939929635 0.096680257 0.066844693 0.024428149
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04833758 0.00046601 0.00017004 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.02187476 0.86142371 0.78318732
0.02187476 0.91697927 0.14634394
0.02187476 0.97253482 0.27371262
0.02187476 0.69475705 0.40108129
0.02187476 0.75031260 0.52844997
0.02187476 0.80586816 0.65581864
0.52187476 0.86142371 0.78318732
0.52187476 0.91697927 0.14634394
0.52187476 0.97253482 0.27371262
0.52187476 0.69475705 0.40108129
0.52187476 0.75031260 0.52844997
0.52187476 0.80586816 0.65581864
0.02187476 0.52809038 0.78318732
0.02187476 0.58364594 0.14634394
0.02187476 0.63920149 0.27371262
0.02187476 0.36142371 0.40108129
0.02187476 0.41697927 0.52844997
0.02187476 0.47253482 0.65581864
0.52187476 0.52809038 0.78318732
0.52187476 0.58364594 0.14634394
0.52187476 0.63920149 0.27371262
0.52187476 0.36142371 0.40108129
0.52187476 0.41697927 0.52844997
0.52187476 0.47253482 0.65581864
0.02187476 0.19475705 0.78318732
0.02187476 0.25031260 0.14634394
0.02187476 0.30586816 0.27371262
0.02187476 0.02809038 0.40108129
0.02187476 0.08364594 0.52844997
0.02187476 0.13920149 0.65581864
0.52187476 0.19475705 0.78318732
0.52187476 0.25031260 0.14634394
0.52187476 0.30586816 0.27371262
0.52187476 0.02809038 0.40108129
0.52187476 0.08364594 0.52844997
0.52187476 0.13920149 0.65581864
0.26326515 0.71115000 0.79600640
0.26326515 0.76670555 0.15916302
0.26326515 0.82226111 0.28653170
0.26326515 0.87781666 0.41390037
0.26326515 0.93337222 0.54126905
0.26326515 0.98892778 0.66863772
0.76326515 0.71115000 0.79600640
0.76326515 0.76670555 0.15916302
0.76326515 0.82226111 0.28653170
0.76326515 0.87781666 0.41390037
0.76326515 0.93337222 0.54126905
0.76326515 0.98892778 0.66863772
0.26326515 0.37781666 0.79600640
0.26326515 0.43337222 0.15916302
0.26326515 0.48892778 0.28653170
0.26326515 0.54448333 0.41390037
0.26326515 0.60003889 0.54126905
0.26326515 0.65559444 0.66863772
0.76326515 0.37781666 0.79600640
0.76326515 0.43337222 0.15916302
0.76326515 0.48892778 0.28653170
0.76326515 0.54448333 0.41390037
0.76326515 0.60003889 0.54126905
0.76326515 0.65559444 0.66863772
0.26326515 0.04448333 0.79600640
0.26326515 0.10003889 0.15916302
0.26326515 0.15559444 0.28653170
0.26326515 0.21115000 0.41390037
0.26326515 0.26670555 0.54126905
0.26326515 0.32226111 0.66863772
0.76326515 0.04448333 0.79600640
0.76326515 0.10003889 0.15916302
0.76326515 0.15559444 0.28653170
0.76326515 0.21115000 0.41390037
0.76326515 0.26670555 0.54126905
0.76326515 0.32226111 0.66863772
0.47391240 0.74228129 0.85575131
0.23209133 0.88759548 0.84678597
0.47391240 0.79783685 0.21890793
0.23209133 0.94315104 0.20994260
0.47391240 0.85339240 0.34627661
0.23209133 0.99870659 0.33731127
0.47391240 0.90894796 0.47364528
0.23209133 0.72092882 0.46467995
0.47391240 0.96450351 0.60101396
0.23209133 0.77648437 0.59204862
0.47391240 0.68672574 0.72838263
0.23209133 0.83203993 0.71941730
0.97391240 0.74228129 0.85575131
0.73209133 0.88759548 0.84678597
0.97391240 0.79783685 0.21890793
0.73209133 0.94315104 0.20994260
0.97391240 0.85339240 0.34627661
0.73209133 0.99870659 0.33731127
0.97391240 0.90894796 0.47364528
0.73209133 0.72092882 0.46467995
0.97391240 0.96450351 0.60101396
0.73209133 0.77648437 0.59204862
0.97391240 0.68672574 0.72838263
0.73209133 0.83203993 0.71941730
0.47391240 0.40894796 0.85575131
0.23209133 0.55426215 0.84678597
0.47391240 0.46450351 0.21890793
0.23209133 0.60981770 0.20994260
0.47391240 0.52005907 0.34627661
0.23209133 0.66537326 0.33731127
0.47391240 0.57561462 0.47364528
0.23209133 0.38759548 0.46467995
0.47391240 0.63117018 0.60101396
0.23209133 0.44315104 0.59204862
0.47391240 0.35339240 0.72838263
0.23209133 0.49870659 0.71941730
0.97391240 0.40894796 0.85575131
0.73209133 0.55426215 0.84678597
0.97391240 0.46450351 0.21890793
0.73209133 0.60981770 0.20994260
0.97391240 0.52005907 0.34627661
0.73209133 0.66537326 0.33731127
0.97391240 0.57561462 0.47364528
0.73209133 0.38759548 0.46467995
0.97391240 0.63117018 0.60101396
0.73209133 0.44315104 0.59204862
0.97391240 0.35339240 0.72838263
0.73209133 0.49870659 0.71941730
0.47391240 0.07561462 0.85575131
0.23209133 0.22092882 0.84678597
0.47391240 0.13117018 0.21890793
0.23209133 0.27648437 0.20994260
0.47391240 0.18672574 0.34627661
0.23209133 0.33203993 0.33731127
0.47391240 0.24228129 0.47364528
0.23209133 0.05426215 0.46467995
0.47391240 0.29783685 0.60101396
0.23209133 0.10981770 0.59204862
0.47391240 0.02005907 0.72838263
0.23209133 0.16537326 0.71941730
0.97391240 0.07561462 0.85575131
0.73209133 0.22092882 0.84678597
0.97391240 0.13117018 0.21890793
0.73209133 0.27648437 0.20994260
0.97391240 0.18672574 0.34627661
0.73209133 0.33203993 0.33731127
0.97391240 0.24228129 0.47364528
0.73209133 0.05426215 0.46467995
0.97391240 0.29783685 0.60101396
0.73209133 0.10981770 0.59204862
0.97391240 0.02005907 0.72838263
0.73209133 0.16537326 0.71941730
0.15367086 0.94866740 0.80162870
0.39973808 0.97985925 0.77546170
0.33110280 0.66905440 0.83722956
0.09189838 0.97068220 0.86621092
0.36275522 0.81243219 0.81105737
0.15722065 0.76499387 0.76312615
0.11139805 0.79371458 0.82413065
0.40107229 0.85814562 0.87371723
0.15367086 0.67088962 0.16478532
0.39973808 0.70208148 0.13861832
0.33110280 0.72460995 0.20038619
0.09189838 0.69290443 0.22936754
0.36275522 0.86798775 0.17421400
0.15722065 0.82054943 0.12628277
0.11139805 0.84927013 0.18728728
0.40107229 0.91370117 0.23687385
0.15367086 0.72644518 0.29215400
0.39973808 0.75763703 0.26598700
0.33110280 0.78016551 0.32775486
0.09189838 0.74845998 0.35673622
0.36275522 0.92354330 0.30158267
0.15722065 0.87610498 0.25365145
0.11139805 0.90482569 0.31465595
0.40107229 0.96925673 0.36424253
0.15367086 0.78200074 0.41952267
0.39973808 0.81319259 0.39335567
0.33110280 0.83572107 0.45512354
0.09189838 0.80401554 0.48410489
0.36275522 0.97909886 0.42895135
0.15722065 0.93166054 0.38102012
0.11139805 0.96038124 0.44202463
0.40107229 0.69147895 0.49161120
0.15367086 0.83755629 0.54689135
0.39973808 0.86874814 0.52072435
0.33110280 0.89127662 0.58249221
0.09189838 0.85957109 0.61147357
0.36275522 0.70132108 0.55632002
0.15722065 0.98721609 0.50838880
0.11139805 0.68260347 0.56939330
0.40107229 0.74703451 0.61897988
0.15367086 0.89311185 0.67426002
0.39973808 0.92430370 0.64809302
0.33110280 0.94683218 0.70986089
0.09189838 0.91512665 0.73884224
0.36275522 0.75687664 0.68368870
0.15722065 0.70943832 0.63575747
0.11139805 0.73815902 0.69676198
0.40107229 0.80259006 0.74634855
0.65367086 0.94866740 0.80162870
0.89973808 0.97985925 0.77546170
0.83110280 0.66905440 0.83722956
0.59189838 0.97068220 0.86621092
0.86275522 0.81243219 0.81105737
0.65722065 0.76499387 0.76312615
0.61139805 0.79371458 0.82413065
0.90107229 0.85814562 0.87371723
0.65367086 0.67088962 0.16478532
0.89973808 0.70208148 0.13861832
0.83110280 0.72460995 0.20038619
0.59189838 0.69290443 0.22936754
0.86275522 0.86798775 0.17421400
0.65722065 0.82054943 0.12628277
0.61139805 0.84927013 0.18728728
0.90107229 0.91370117 0.23687385
0.65367086 0.72644518 0.29215400
0.89973808 0.75763703 0.26598700
0.83110280 0.78016551 0.32775486
0.59189838 0.74845998 0.35673622
0.86275522 0.92354330 0.30158267
0.65722065 0.87610498 0.25365145
0.61139805 0.90482569 0.31465595
0.90107229 0.96925673 0.36424253
0.65367086 0.78200074 0.41952267
0.89973808 0.81319259 0.39335567
0.83110280 0.83572107 0.45512354
0.59189838 0.80401554 0.48410489
0.86275522 0.97909886 0.42895135
0.65722065 0.93166054 0.38102012
0.61139805 0.96038124 0.44202463
0.90107229 0.69147895 0.49161120
0.65367086 0.83755629 0.54689135
0.89973808 0.86874814 0.52072435
0.83110280 0.89127662 0.58249221
0.59189838 0.85957109 0.61147357
0.86275522 0.70132108 0.55632002
0.65722065 0.98721609 0.50838880
0.61139805 0.68260347 0.56939330
0.90107229 0.74703451 0.61897988
0.65367086 0.89311185 0.67426002
0.89973808 0.92430370 0.64809302
0.83110280 0.94683218 0.70986089
0.59189838 0.91512665 0.73884224
0.86275522 0.75687664 0.68368870
0.65722065 0.70943832 0.63575747
0.61139805 0.73815902 0.69676198
0.90107229 0.80259006 0.74634855
0.15367086 0.61533407 0.80162870
0.39973808 0.64652592 0.77546170
0.33110280 0.33572107 0.83722956
0.09189838 0.63734887 0.86621092
0.36275522 0.47909886 0.81105737
0.15722065 0.43166054 0.76312615
0.11139805 0.46038124 0.82413065
0.40107229 0.52481228 0.87371723
0.15367086 0.33755629 0.16478532
0.39973808 0.36874814 0.13861832
0.33110280 0.39127662 0.20038619
0.09189838 0.35957109 0.22936754
0.36275522 0.53465442 0.17421400
0.15722065 0.48721609 0.12628277
0.11139805 0.51593680 0.18728728
0.40107229 0.58036784 0.23687385
0.15367086 0.39311185 0.29215400
0.39973808 0.42430370 0.26598700
0.33110280 0.44683218 0.32775486
0.09189838 0.41512665 0.35673622
0.36275522 0.59020997 0.30158267
0.15722065 0.54277165 0.25365145
0.11139805 0.57149235 0.31465595
0.40107229 0.63592339 0.36424253
0.15367086 0.44866740 0.41952267
0.39973808 0.47985925 0.39335567
0.33110280 0.50238773 0.45512354
0.09189838 0.47068220 0.48410489
0.36275522 0.64576553 0.42895135
0.15722065 0.59832721 0.38102012
0.11139805 0.62704791 0.44202463
0.40107229 0.35814562 0.49161120
0.15367086 0.50422296 0.54689135
0.39973808 0.53541481 0.52072435
0.33110280 0.55794329 0.58249221
0.09189838 0.52623776 0.61147357
0.36275522 0.36798775 0.55632002
0.15722065 0.65388276 0.50838880
0.11139805 0.34927013 0.56939330
0.40107229 0.41370117 0.61897988
0.15367086 0.55977851 0.67426002
0.39973808 0.59097036 0.64809302
0.33110280 0.61349884 0.70986089
0.09189838 0.58179331 0.73884224
0.36275522 0.42354330 0.68368870
0.15722065 0.37610498 0.63575747
0.11139805 0.40482569 0.69676198
0.40107229 0.46925673 0.74634855
0.65367086 0.61533407 0.80162870
0.89973808 0.64652592 0.77546170
0.83110280 0.33572107 0.83722956
0.59189838 0.63734887 0.86621092
0.86275522 0.47909886 0.81105737
0.65722065 0.43166054 0.76312615
0.61139805 0.46038124 0.82413065
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position of ions in cartesian coordinates (Angst):
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0.07349261 13.68921257 5.91413793
0.04743496 14.49111610 11.12387072
0.06935680 10.30613680 16.36131545
0.04329915 11.10804034 21.57104824
0.01724150 11.90994402 26.78078062
5.16228058 12.80802482 31.97205415
5.24458934 13.78538983 5.89567867
5.21853169 14.58729337 11.10541146
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5.21439588 11.20421760 21.55258898
5.18833823 12.00612129 26.76232136
0.03916334 7.72496457 32.01822576
0.12147210 8.70232958 5.94185027
0.09541445 9.50423312 11.15158307
0.11733630 5.31925367 16.38902779
0.09127864 6.12115735 21.59876058
0.06522100 6.92306089 26.80849297
5.21026007 7.82114184 31.99976649
5.29256883 8.79850685 5.92339101
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5.28843303 5.41543093 16.37056853
5.26237537 6.21733462 21.58030132
5.23631773 7.01923815 26.79003370
0.08714284 2.73808159 32.04593810
0.16945160 3.71544645 5.96956262
0.14339394 4.51735013 11.17929541
0.16531579 0.33237069 16.41674014
0.13925814 1.13427437 21.62647293
0.11320049 1.93617790 26.83620531
5.25823957 2.83425885 32.02747884
5.34054833 3.81162372 5.95110335
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2.50750237 10.50714461 32.51889578
2.58981113 11.48450948 6.44252030
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4.75541283 11.97705559 8.87805462
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4.72108357 6.01280759 34.98214245
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4.80339232 6.99017246 8.90576696
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1.33907188 14.03818726 32.73336691
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1.00329992 12.68405960 7.59264304
3.98286139 13.69232497 9.60661868
1.44330248 10.83057283 11.89443657
3.98739808 11.35056318 10.81150706
3.26555725 11.66021980 13.34088493
0.79211291 11.13321838 14.53882097
3.57598637 13.81734216 12.25633203
1.46393301 13.07910350 10.30560580
0.97724227 13.48596328 12.80237543
3.95680374 14.49422865 14.81635147
1.41724483 11.63247651 17.10416895
3.96134043 12.15246686 16.02123944
3.23949960 12.46212348 18.55061772
0.76605526 11.93512207 19.74855335
3.54992872 14.61924585 17.46606482
1.43787536 13.88100718 15.51533818
0.95118462 14.28786682 18.01210822
3.97872558 10.30924920 20.05379619
1.39118718 12.43438005 22.31390174
3.93528278 12.95437040 21.23097224
3.21344195 13.26402701 23.76035010
0.73999761 12.73702560 24.95828615
3.57185057 10.43426640 22.70350954
1.41181771 14.68291071 20.72507097
0.97310646 10.10288752 23.24955294
3.95266793 11.11115288 25.26352899
1.36512953 13.23628373 27.52363412
3.90922513 13.75627408 26.44070462
3.18738430 14.06593070 28.97008290
0.71393996 13.53892928 30.16801853
3.54579291 11.23617008 27.91324234
1.43373955 10.49793141 25.96251570
0.94704881 10.90479105 28.45928574
3.92661028 11.91305642 30.47326137
6.51016861 14.13436453 32.71490765
9.05426421 14.65435488 31.63197815
8.38040287 9.97712851 34.18906836
5.85897904 14.43701008 35.35929206
8.69083200 12.13425088 33.10451545
6.57877863 11.39601221 31.15378922
6.09208789 11.80287200 33.65055885
9.07164936 12.81113737 35.66453489
6.64045686 10.12484641 6.66624451
9.18455246 10.64483691 5.58331500
8.46271163 10.95449338 8.11269328
5.98926729 10.42749211 9.31062892
8.77314075 13.11161589 7.02814038
6.66108739 12.37337723 5.07741374
6.17439665 12.78023686 7.57418378
9.15395812 13.78850223 9.58815941
6.61439921 10.92675009 11.87597730
9.15849481 11.44674044 10.79304780
8.43665398 11.75639706 13.32242567
5.96320964 11.22939565 14.52036171
8.74708310 13.91351943 12.23787276
6.63502974 13.17528076 10.28714653
6.14833900 13.58214055 12.78391616
9.12790047 14.59040592 14.79789220
6.58834156 11.72865378 17.08570968
9.13243716 12.24864413 16.00278018
8.41059633 12.55830074 18.53215846
5.93715199 12.03129933 19.73009409
8.72102545 14.71542311 17.44760555
6.60897209 13.97718445 15.49687891
6.12228135 14.38404408 17.99364895
9.14982231 10.40542647 20.03533693
6.56228391 12.53055731 22.29544247
9.10637951 13.05054766 21.21251297
8.38453868 13.36020428 23.74189084
5.91109434 12.83320286 24.93982688
8.74294730 10.53044366 22.68505028
6.58291444 14.77908798 20.70661171
6.14420319 10.19906478 23.23109368
9.12376466 11.20733015 25.24506972
6.53622626 13.33246100 27.50517486
9.08032186 13.85245135 26.42224535
8.35848103 14.16210796 28.95162363
5.88503669 13.63510655 30.14955926
8.71688964 11.33234734 27.89478307
6.60483628 10.59410868 25.94405643
6.11814554 11.00096831 28.44082647
9.09770701 12.00923369 30.45480210
1.38705137 9.05130428 32.76107926
3.93114697 9.57129463 31.67814975
3.25728563 4.89406827 34.23523997
0.73586180 9.35394983 35.40546366
3.56771476 7.05119063 33.15068706
1.45566139 6.31295196 31.19996083
0.96897065 6.71981160 33.69673046
3.94853213 7.72807697 35.71070650
1.51733962 5.04178616 6.71241612
4.06143523 5.56177651 5.62948661
3.33959439 5.87143313 8.15886489
0.86615005 5.34443171 9.35680052
3.65002351 8.02855564 7.07431199
1.53797015 7.29031683 5.12358535
1.05127941 7.69717661 7.62035539
4.03084089 8.70544198 9.63433102
1.49128197 5.84368984 11.92214891
4.03537757 6.36368019 10.83921940
3.31353674 6.67333681 13.36859727
0.84009240 6.14633540 14.56653332
3.62396587 8.83045918 12.28404437
1.51191250 8.09222051 10.33331814
1.02522176 8.49908015 12.83008777
4.00478323 9.50734552 14.84406381
1.46522432 6.64559338 17.13188129
4.00931993 7.16558373 16.04895179
3.28747909 7.47524035 18.57833007
0.81403475 6.94823893 19.77626570
3.59790821 9.63236286 17.49377716
1.48585485 8.89412420 15.54305052
0.99916411 9.30098383 18.03982056
4.02670508 5.32236622 20.08150854
1.43916667 7.44749706 22.34161408
3.98326227 7.96748741 21.25868458
3.26142144 8.27714403 23.78806245
0.78797710 7.75014261 24.98599849
3.61983006 5.44738341 22.73122189
1.45979720 9.69602773 20.75278331
1.02108595 5.11600438 23.27726529
4.00064743 6.12426975 25.29124133
1.41310902 8.24940060 27.55134647
3.95720463 8.76939095 26.46841696
3.23536379 9.07904756 28.99779524
0.76191945 8.55204615 30.19573087
3.59377241 6.24928695 27.94095468
1.48171904 5.51104828 25.99022804
0.99502830 5.91790807 28.48699808
3.97458978 6.92617344 30.50097371
6.55814810 9.14748155 32.74261999
9.10224370 9.66747190 31.65969049
8.42838236 4.99024553 34.21678070
5.90695853 9.45012710 35.38700440
8.73881149 7.14736790 33.13222780
6.62675812 6.40912923 31.18150157
6.14006738 6.81598887 33.67827120
9.11962886 7.82425423 35.69224724
6.68843635 5.13796343 6.69395685
9.23253196 5.65795378 5.61102735
8.51069112 5.96761039 8.14040563
6.03724678 5.44060898 9.33834126
8.82112024 8.12473291 7.05585272
6.70906688 7.38649409 5.10512608
6.22237614 7.79335388 7.60189612
9.20193762 8.80161925 9.61587175
6.66237870 5.93986711 11.90368964
9.20647430 6.45985746 10.82076014
8.48463347 6.76951408 13.35013801
6.01118913 6.24251266 14.54807405
8.79506260 8.92663644 12.26558510
6.68300923 8.18839778 10.31485888
6.19631849 8.59525741 12.81162850
9.17587996 9.60352278 14.82560455
6.63632105 6.74177064 17.11342203
9.18041666 7.26176100 16.03049252
8.45857582 7.57141761 18.55987080
5.98513148 7.04441620 19.75780643
8.76900494 9.72854013 17.47531790
6.65695158 8.99030146 15.52459126
6.17026084 9.39716110 18.02136130
9.19780181 5.41854348 20.06304927
6.61026340 7.54367433 22.32315482
9.15435900 8.06366468 21.24022531
8.43251817 8.37332130 23.76960318
5.95907383 7.84631988 24.96753923
8.79092679 5.54356068 22.71276262
6.63089393 9.79220499 20.73432405
6.19218268 5.21218165 23.25880602
9.17174416 6.22044702 25.27278206
6.58420575 8.34557786 27.53288720
9.12830136 8.86556821 26.44995770
8.40646052 9.17522483 28.97933598
5.93301618 8.64822342 30.17727161
8.76486914 6.34546421 27.92249541
6.65281577 5.60722555 25.97176878
6.16612503 6.01408533 28.46853881
9.14568651 7.02235070 30.48251445
1.43503086 4.06442130 32.78879160
3.97912647 4.58441165 31.70586210
3.30526513 -0.09281487 34.26295231
0.78384129 4.36706685 35.43317601
3.61569425 2.06430765 33.17839940
1.50364088 1.32606898 31.22767318
1.01695015 1.73292862 33.72444281
3.99651162 2.74119399 35.73841885
1.56531911 0.05490318 6.74012846
4.10941472 0.57489353 5.65719896
3.38757388 0.88455014 8.18657723
0.91412954 0.35754873 9.38451287
3.69800301 3.04167251 7.10202433
1.58594964 2.30343385 5.15129769
1.09925890 2.71029363 7.64806773
4.07882038 3.71855900 9.66204336
1.53926146 0.85680671 11.94986125
4.08335707 1.37679706 10.86693175
3.36151623 1.68645368 13.39630962
0.88807189 1.15945226 14.59424566
3.67194536 3.84357620 12.31175671
1.55989199 3.10533753 10.36103048
1.07320125 3.51219717 12.85780011
4.05276273 4.52046253 14.87177615
1.51320381 1.65871040 17.15959363
4.05729942 2.17870075 16.07666413
3.33545858 2.48835736 18.60604241
0.86201424 1.96135595 19.80397804
3.64588771 4.64547973 17.52148950
1.53383434 3.90724106 15.57076287
1.04714360 4.31410085 18.06753290
4.07468457 0.33548309 20.10922088
1.48714616 2.46061393 22.36932643
4.03124177 2.98060443 21.28639692
3.30940093 3.29026090 23.81577479
0.83595659 2.76325963 25.01371083
3.66780955 0.46050043 22.75893423
1.50777669 4.70914475 20.78049566
1.06906545 0.12912140 23.30497763
4.04862692 1.13738677 25.31895367
1.46108851 3.26251761 27.57905881
4.00518412 3.78250796 26.49612931
3.28334328 4.09216458 29.02550758
0.80989894 3.56516317 30.22344322
3.64175190 1.26240396 27.96866702
1.52969854 0.52416530 26.01794038
1.04300780 0.93102493 28.51471042
4.02256927 1.93929030 30.52868606
6.60612759 4.16059856 32.77033234
9.15022320 4.68058891 31.68740283
8.47636186 0.00336240 34.24449304
5.95493802 4.46324411 35.41471674
8.78679098 2.16048491 33.15994014
6.67473761 1.42224625 31.20921391
6.18804688 1.82910588 33.70598354
9.16760835 2.83737125 35.71995958
6.73641584 0.15108044 6.72166919
9.28051145 0.67107079 5.63873969
8.55867061 0.98072741 8.16811797
6.08522627 0.45372600 9.36605360
8.86909974 3.13784978 7.08356507
6.75704637 2.39961111 5.13283843
6.27035563 2.80647089 7.62960846
9.24991711 3.81473627 9.64358410
6.71035819 0.95298398 11.93140199
9.25445380 1.47297433 10.84847248
8.53261296 1.78263094 13.37785035
6.05916862 1.25562953 14.57578639
8.84304209 3.93975346 12.29329745
6.73098872 3.20151479 10.34257122
6.24429798 3.60837443 12.83934085
9.22385946 4.61663980 14.85331689
6.68430054 1.75488766 17.14113437
9.22839615 2.27487801 16.05820487
8.50655531 2.58453463 18.58758314
6.03311097 2.05753321 19.78551878
8.81698444 4.74165699 17.50303024
6.70493107 4.00341833 15.55230360
6.21824033 4.41027811 18.04907364
9.24578130 0.43166035 20.09076162
6.65824289 2.55679119 22.35086716
9.20233850 3.07678169 21.26793766
8.48049766 3.38643816 23.79731553
6.00705332 2.85943690 24.99525157
8.83890628 0.55667770 22.74047497
6.67887342 4.80532201 20.76203639
6.24016218 0.22529867 23.28651837
9.21972365 1.23356403 25.30049441
6.63218524 3.35869488 27.56059954
9.17628085 3.87868523 26.47767004
8.45444001 4.18834185 29.00704832
5.98099567 3.66134043 30.20498395
8.81284863 1.35858123 27.95020776
6.70079527 0.62034256 25.99948112
6.21410453 1.02720220 28.49625116
9.19366600 2.03546757 30.51022679
0.55807614 2.07534175 39.86699218
0.68523602 2.28123250 3.15508347
0.99983146 0.22056121 1.05203880
2.87233460 0.45579287 39.86802551
0.87267158 0.01467046 37.76394751
2.99949448 0.66168362 3.15611680
-0.05647301 6.22039128 39.84594959
0.07068686 6.42628203 3.13404088
0.38528230 4.36561074 1.03099621
2.25778534 4.60084225 39.84698292
0.25812242 4.15971999 37.74290491
2.38494522 4.80673300 3.13507422
2.69954066 2.74606186 1.03202954
4.57204370 2.98129337 39.84801625
2.57238078 2.54017111 37.74393824
4.69920358 3.18718413 3.13610755
5.01379901 1.12651284 1.03306287
6.88630216 1.36174450 39.84904958
4.88663914 0.92062208 37.74497158
7.01346203 1.56763525 3.13714087
1.64323619 8.74589178 39.82594033
1.77039606 8.95178254 3.11403162
2.08499140 6.89111124 1.01098695
3.95749454 7.12634291 39.82697366
1.95783152 6.68522049 37.72289566
4.08465442 7.33223366 3.11506495
4.39924986 5.27156237 1.01202028
6.27175290 5.50679403 39.82800699
4.27208998 5.06567162 37.72392899
6.39891277 5.71268478 3.11609828
6.71350821 3.65201349 1.01305361
8.58601125 3.88724515 39.82904032
6.58634833 3.44612274 37.72496232
8.71317113 4.09313591 3.11713161
9.02776656 2.03246461 1.01408694
8.90060669 1.82657386 37.72599565
1.02868693 12.89094132 39.80489774
1.15584680 13.09683207 3.09298903
1.47044224 11.03616078 0.98994436
3.34294528 11.27139244 39.80593107
1.34328236 10.83027002 37.70185307
3.47010516 11.47728319 3.09402236
3.78470059 9.41661190 0.99097769
5.65720363 9.65184356 39.80696440
3.65754072 9.21072115 37.70288640
5.78436351 9.85773431 3.09505569
6.09895895 7.79706302 0.99201102
7.97146209 8.03229469 39.80799773
5.97179907 7.59117227 37.70391973
8.09862197 8.23818544 3.09608902
8.41321730 6.17751415 0.99304435
8.28605743 5.97162339 37.70495306
3.17015133 13.56166143 0.96993510
5.04265448 13.79689309 39.78592181
3.04299146 13.35577068 37.68184381
5.16981435 14.00278385 3.07401310
5.48440979 11.94211256 0.97096843
7.35691283 12.17734407 39.78695514
5.35724991 11.73622180 37.68287713
7.48407271 12.38323482 3.07504644
7.79866815 10.32256368 0.97200176
9.67117119 10.55779519 39.78798847
7.67150827 10.11667293 37.68391046
9.79833107 10.76368594 3.07607977
10.11292650 8.70301465 0.97303509
9.98576663 8.49712390 37.68494380
7.18411889 14.46761306 0.95095917
9.05662203 14.70284472 39.76694588
7.05695901 14.26172231 37.66286788
9.18378191 14.90873547 3.05503717
9.49837735 12.84806418 0.95199250
9.37121747 12.64217343 37.66390121
0.56539695 2.08719522 37.75342621
0.69255683 2.29308597 1.04151750
0.99251065 0.20870773 3.16560477
2.87965541 0.46764635 37.75445954
0.86535077 0.00281698 39.87751348
3.00681529 0.67353710 1.04255083
-0.04915221 6.23224475 37.73238362
0.07800767 6.43813551 1.02047491
0.37796150 4.35375727 3.14456218
2.26510615 4.61269573 37.73341695
0.25080162 4.14786651 39.85647089
2.39226603 4.81858648 1.02150824
2.69221985 2.73420839 3.14559551
4.57936450 2.99314685 37.73445028
2.56505997 2.52831764 39.85750422
4.70652438 3.19903760 1.02254157
5.00647821 1.11465936 3.14662884
6.89362296 1.37359797 37.73548361
4.87931833 0.90876861 39.85853755
7.02078284 1.57948873 1.02357490
1.65055699 8.75774526 37.71237436
1.77771687 8.96363601 1.00046565
2.07767059 6.87925777 3.12455292
3.96481535 7.13819638 37.71340769
1.95051071 6.67336702 39.83646163
4.09197523 7.34408713 1.00149898
4.39192905 5.25970889 3.12558625
6.27907370 5.51864750 37.71444102
4.26476917 5.05381814 39.83749496
6.40623358 5.72453826 1.00253231
6.70618740 3.64016002 3.12661958
8.59333206 3.89909863 37.71547435
6.57902753 3.43426926 39.83852829
8.72049193 4.10498938 1.00356564
9.02044576 2.02061114 3.12765291
8.89328588 1.81472039 39.83956162
1.03600773 12.90279479 37.69133177
1.16316761 13.10868554 0.97942306
1.46312143 11.02430730 3.10351033
3.35026609 11.28324591 37.69236510
1.33596156 10.81841655 39.81541904
3.47742596 11.48913667 0.98045639
3.77737979 9.40475843 3.10454366
5.66452444 9.66369704 37.69339843
3.65021991 9.19886767 39.81645237
5.79168432 9.86958779 0.98148972
6.09163814 7.78520955 3.10557699
7.97878290 8.04414816 37.69443176
5.96447826 7.57931880 39.81748570
8.10594278 8.25003891 0.98252305
8.40589650 6.16566067 3.10661032
8.27873662 5.95976992 39.81851903
3.16283053 13.54980796 3.08350107
5.04997528 13.80874657 37.67235584
3.03567065 13.34391720 39.79540978
5.17713516 14.01463732 0.96044713
5.47708899 11.93025908 3.08453440
7.36423364 12.18919754 37.67338917
5.34992911 11.72436833 39.79644311
7.49139352 12.39508829 0.96148046
7.79134734 10.31071020 3.08556773
9.67849199 10.56964866 37.67442250
7.66418746 10.10481945 39.79747644
9.80565187 10.77553942 0.96251379
10.10560570 8.69116118 3.08660106
9.97844582 8.48527042 39.79850977
7.17679808 14.45575958 3.06452514
9.06394284 14.71469820 37.65337991
7.04963820 14.24986883 39.77643385
9.19110272 14.92058895 0.94147120
9.49105654 12.83621071 3.06555847
9.36389666 12.63031996 39.77746718
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 115077
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 115132
maximum and minimum number of plane-waves per node : 115132 115077
maximum number of plane-waves: 115132
maximum index in each direction:
IXMAX= 16 IYMAX= 24 IZMAX= 66
IXMIN= -17 IYMIN= -24 IZMIN= -66
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 270 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 11039103. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 123076. kBytes
fftplans : 236248. kBytes
grid : 645373. kBytes
one-center: 8957. kBytes
wavefun : 9995449. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 49 NGZ =133
(NGX =108 NGY =160 NGZ =400)
gives a total of 215061 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 4284.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2500
Maximum index for augmentation-charges 7347 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.096
Maximum number of real-space cells 5x 3x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.4821423E+05 (-0.1893913E+06)
number of electron 4284.0000000 magnetization
augmentation part 4284.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -215604.71150475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17386.02532004
PAW double counting = 303937.33096352 -300160.69141008
entropy T*S EENTRO = 0.05027920
eigenvalues EBANDS = 12439.08803169
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48214.23144043 eV
energy without entropy = 48214.18116123 energy(sigma->0) = 48214.21468070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.4574046E+05 (-0.4278861E+05)
number of electron 4284.0000000 magnetization
augmentation part 4284.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -215604.71150475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17386.02532004
PAW double counting = 303937.33096352 -300160.69141008
entropy T*S EENTRO = 0.01049069
eigenvalues EBANDS = -33301.33340648
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2473.77021375 eV
energy without entropy = 2473.75972307 energy(sigma->0) = 2473.76671686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 11940
total energy-change (2. order) :-0.8144436E+04 (-0.7835559E+04)
number of electron 4284.0000000 magnetization
augmentation part 4284.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -215604.71150475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17386.02532004
PAW double counting = 303937.33096352 -300160.69141008
entropy T*S EENTRO = -0.05185149
eigenvalues EBANDS = -41445.70707235
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5670.66579430 eV
energy without entropy = -5670.61394281 energy(sigma->0) = -5670.64851047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 14624
total energy-change (2. order) :-0.7272015E+03 (-0.7240970E+03)
number of electron 4284.0000000 magnetization
augmentation part 4284.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -215604.71150475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17386.02532004
PAW double counting = 303937.33096352 -300160.69141008
entropy T*S EENTRO = -0.04410448
eigenvalues EBANDS = -42172.91628850
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6397.86726343 eV
energy without entropy = -6397.82315895 energy(sigma->0) = -6397.85256194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 17192
total energy-change (2. order) :-0.6710169E+02 (-0.6706623E+02)
number of electron 4283.9998532 magnetization
augmentation part 625.2015339 magnetization
Broyden mixing:
rms(total) = 0.42923E+02 rms(broyden)= 0.42921E+02
rms(prec ) = 0.43291E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -215604.71150475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17386.02532004
PAW double counting = 303937.33096352 -300160.69141008
entropy T*S EENTRO = -0.03749481
eigenvalues EBANDS = -42240.02458413
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6464.96894940 eV
energy without entropy = -6464.93145459 energy(sigma->0) = -6464.95645113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 16380
total energy-change (2. order) :-0.7051420E+04 (-0.2127483E+04)
number of electron 4284.0002338 magnetization
augmentation part 808.6969493 magnetization
Broyden mixing:
rms(total) = 0.62926E+02 rms(broyden)= 0.62916E+02
rms(prec ) = 0.12342E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -214273.32617616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17650.47925186
PAW double counting = 395615.07098451 -392394.42830477
entropy T*S EENTRO = -0.04762478
eigenvalues EBANDS = -50331.27662189
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13516.38873040 eV
energy without entropy = -13516.34110562 energy(sigma->0) = -13516.37285547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 17738
total energy-change (2. order) :-0.2490338E+05 (-0.5918831E+05)
number of electron 4284.0000214 magnetization
augmentation part 563.9299323 magnetization
Broyden mixing:
rms(total) = 0.17147E+03 rms(broyden)= 0.17146E+03
rms(prec ) = 0.22116E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1790
0.3554 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -227513.63151966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17659.57279173
PAW double counting = 404952.96446517 -401668.07700269
entropy T*S EENTRO = 0.39959585
eigenvalues EBANDS = -62068.14031432
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38419.77222310 eV
energy without entropy = -38420.17181895 energy(sigma->0) = -38419.90542172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 15400
total energy-change (2. order) : 0.4751296E+04 (-0.5322910E+04)
number of electron 4283.9999884 magnetization
augmentation part 597.0621682 magnetization
Broyden mixing:
rms(total) = 0.27435E+03 rms(broyden)= 0.27434E+03
rms(prec ) = 0.30870E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1243
0.3528 0.0100 0.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -226424.63534966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17633.05861643
PAW double counting = 436915.28552267 -433590.37511708
entropy T*S EENTRO = 0.27873046
eigenvalues EBANDS = -58419.22844305
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33668.47627940 eV
energy without entropy = -33668.75500987 energy(sigma->0) = -33668.56918956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 16280
total energy-change (2. order) : 0.3093692E+04 (-0.5087761E+03)
number of electron 4283.9999929 magnetization
augmentation part 580.3278446 magnetization
Broyden mixing:
rms(total) = 0.44944E+03 rms(broyden)= 0.44944E+03
rms(prec ) = 0.46956E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1220
0.3743 0.0440 0.0440 0.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -225885.68198835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17616.66744389
PAW double counting = 436262.34195822 -432925.59475589
entropy T*S EENTRO = 0.03726411
eigenvalues EBANDS = -55859.69438757
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30574.78470476 eV
energy without entropy = -30574.82196887 energy(sigma->0) = -30574.79712613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 16064
total energy-change (2. order) : 0.3825951E+04 (-0.5332965E+02)
number of electron 4284.0000014 magnetization
augmentation part 591.2243299 magnetization
Broyden mixing:
rms(total) = 0.39220E+03 rms(broyden)= 0.39220E+03
rms(prec ) = 0.41173E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1080
0.3899 0.0507 0.0507 0.0243 0.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -226088.62180560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17626.45382168
PAW double counting = 435288.34923891 -431930.93291830
entropy T*S EENTRO = 0.10578100
eigenvalues EBANDS = -51861.32785996
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26748.83398145 eV
energy without entropy = -26748.93976244 energy(sigma->0) = -26748.86924178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 14160
total energy-change (2. order) : 0.5466442E+04 (-0.2359175E+02)
number of electron 4283.9999946 magnetization
augmentation part 625.7289525 magnetization
Broyden mixing:
rms(total) = 0.58957E+02 rms(broyden)= 0.58956E+02
rms(prec ) = 0.12613E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1721
0.6333 0.1777 0.0669 0.0669 0.0626 0.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -225271.80551707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17611.89823811
PAW double counting = 437340.10103385 -433960.28146067
entropy T*S EENTRO = 0.06194901
eigenvalues EBANDS = -47219.50557670
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21282.39157266 eV
energy without entropy = -21282.45352167 energy(sigma->0) = -21282.41222233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 15888
total energy-change (2. order) : 0.1498665E+05 (-0.7997215E+04)
number of electron 4284.0000068 magnetization
augmentation part 598.2389021 magnetization
Broyden mixing:
rms(total) = 0.48697E+02 rms(broyden)= 0.48689E+02
rms(prec ) = 0.82592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2011
0.7660 0.2101 0.2101 0.0670 0.0670 0.0622 0.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -220755.04557369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17648.77645873
PAW double counting = 440148.58360150 -436673.26194473
entropy T*S EENTRO = -0.15589222
eigenvalues EBANDS = -36881.77577749
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6295.73936707 eV
energy without entropy = -6295.58347485 energy(sigma->0) = -6295.68740300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 16732
total energy-change (2. order) :-0.4905857E+04 (-0.1375636E+05)
number of electron 4284.0000106 magnetization
augmentation part 593.4666094 magnetization
Broyden mixing:
rms(total) = 0.55139E+02 rms(broyden)= 0.55131E+02
rms(prec ) = 0.95900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2047
0.8514 0.3233 0.1859 0.0670 0.0670 0.0251 0.0620 0.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -220163.85942298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17645.21449736
PAW double counting = 452802.91520976 -449330.92844362
entropy T*S EENTRO = 0.03353458
eigenvalues EBANDS = -42372.11109534
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11201.59595942 eV
energy without entropy = -11201.62949400 energy(sigma->0) = -11201.60713761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 16152
total energy-change (2. order) : 0.6065812E+04 (-0.4583549E+04)
number of electron 4283.9998895 magnetization
augmentation part 616.2436498 magnetization
Broyden mixing:
rms(total) = 0.25576E+02 rms(broyden)= 0.25568E+02
rms(prec ) = 0.28242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
2.0720 0.3669 0.3669 0.1643 0.0670 0.0670 0.0251 0.0640 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -219654.75961927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17594.49601696
PAW double counting = 503174.91705134 -499705.65419101
entropy T*S EENTRO = -0.05907831
eigenvalues EBANDS = -36761.86374030
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5135.78379977 eV
energy without entropy = -5135.72472146 energy(sigma->0) = -5135.76410700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 14680
total energy-change (2. order) :-0.1099119E+04 (-0.1659866E+04)
number of electron 4283.9998747 magnetization
augmentation part 601.4388043 magnetization
Broyden mixing:
rms(total) = 0.19270E+02 rms(broyden)= 0.19266E+02
rms(prec ) = 0.20363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
2.4804 0.4309 0.4309 0.3867 0.1680 0.0670 0.0670 0.0251 0.0638 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -220434.37134763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17642.15535886
PAW double counting = 600842.29157744 -597695.91061928
entropy T*S EENTRO = 0.09011433
eigenvalues EBANDS = -36806.29782394
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6234.90297939 eV
energy without entropy = -6234.99309373 energy(sigma->0) = -6234.93301751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 13968
total energy-change (2. order) : 0.3034603E+03 (-0.1937735E+03)
number of electron 4283.9998883 magnetization
augmentation part 598.4043378 magnetization
Broyden mixing:
rms(total) = 0.14744E+02 rms(broyden)= 0.14743E+02
rms(prec ) = 0.15788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4359
2.6152 0.4991 0.4991 0.3683 0.3683 0.1673 0.0670 0.0670 0.0251 0.0638
0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -220023.36488942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17665.53008200
PAW double counting = 620868.06621129 -617803.67211891
entropy T*S EENTRO = -0.02799661
eigenvalues EBANDS = -36855.11375216
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5931.44270298 eV
energy without entropy = -5931.41470637 energy(sigma->0) = -5931.43337078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 14728
total energy-change (2. order) : 0.1498827E+03 (-0.3837656E+02)
number of electron 4283.9998942 magnetization
augmentation part 586.4233105 magnetization
Broyden mixing:
rms(total) = 0.12576E+02 rms(broyden)= 0.12576E+02
rms(prec ) = 0.13376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
2.6394 0.5371 0.5371 0.3661 0.3661 0.3558 0.1676 0.0670 0.0670 0.0251
0.0638 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -219788.28766966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17666.59568114
PAW double counting = 622388.10955278 -619332.17855085
entropy T*S EENTRO = -0.02547174
eigenvalues EBANDS = -36932.91329095
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5781.55998845 eV
energy without entropy = -5781.53451671 energy(sigma->0) = -5781.55149787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 14832
total energy-change (2. order) : 0.5837065E+02 (-0.7518250E+01)
number of electron 4283.9998970 magnetization
augmentation part 580.9443216 magnetization
Broyden mixing:
rms(total) = 0.11760E+02 rms(broyden)= 0.11760E+02
rms(prec ) = 0.12641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4089
2.6428 0.5348 0.5348 0.3616 0.3616 0.3473 0.1678 0.0670 0.0670 0.0251
0.0638 0.0552 0.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -219646.96270796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17662.30279595
PAW double counting = 620425.62340407 -617341.78920998
entropy T*S EENTRO = 0.03056791
eigenvalues EBANDS = -37039.53395298
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5723.18934217 eV
energy without entropy = -5723.21991008 energy(sigma->0) = -5723.19953147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 15624
total energy-change (2. order) : 0.1298673E+02 (-0.1403772E+01)
number of electron 4283.9998969 magnetization
augmentation part 578.2046109 magnetization
Broyden mixing:
rms(total) = 0.11528E+02 rms(broyden)= 0.11528E+02
rms(prec ) = 0.12437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4376
2.6491 0.5908 0.5908 0.4484 0.4484 0.3644 0.3644 0.2250 0.1676 0.0670
0.0670 0.0251 0.0638 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -219599.58542889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17661.18406521
PAW double counting = 620141.75652487 -617048.84655020
entropy T*S EENTRO = -0.11274712
eigenvalues EBANDS = -37081.73823385
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5710.20260917 eV
energy without entropy = -5710.08986205 energy(sigma->0) = -5710.16502679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 14032
total energy-change (2. order) : 0.4363068E+02 (-0.9099305E+00)
number of electron 4283.9999011 magnetization
augmentation part 577.7995814 magnetization
Broyden mixing:
rms(total) = 0.11118E+02 rms(broyden)= 0.11118E+02
rms(prec ) = 0.12129E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4780
2.6322 0.8686 0.8686 0.5100 0.5100 0.3948 0.3948 0.3534 0.0670 0.0670
0.1675 0.0251 0.0638 0.0552 0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -219511.04556567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17658.33431880
PAW double counting = 619179.94246625 -616022.33793946
entropy T*S EENTRO = 0.10858417
eigenvalues EBANDS = -37188.71355560
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5666.57193069 eV
energy without entropy = -5666.68051485 energy(sigma->0) = -5666.60812541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 14112
total energy-change (2. order) : 0.6359599E+02 (-0.2602394E+01)
number of electron 4283.9999065 magnetization
augmentation part 578.0819906 magnetization
Broyden mixing:
rms(total) = 0.10477E+02 rms(broyden)= 0.10477E+02
rms(prec ) = 0.11447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
2.5890 1.2876 1.2876 0.5738 0.5738 0.4235 0.4235 0.4223 0.0670 0.0670
0.0251 0.0638 0.0552 0.1675 0.2164 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -219319.22206512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17653.56120303
PAW double counting = 616100.56378579 -612853.64618836
entropy T*S EENTRO = 0.05907757
eigenvalues EBANDS = -37401.43151817
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5602.97594445 eV
energy without entropy = -5603.03502202 energy(sigma->0) = -5602.99563697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 14152
total energy-change (2. order) : 0.9400026E+02 (-0.6244760E+01)
number of electron 4283.9999173 magnetization
augmentation part 578.9701942 magnetization
Broyden mixing:
rms(total) = 0.92882E+01 rms(broyden)= 0.92881E+01
rms(prec ) = 0.10464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
2.5565 1.6424 1.6424 0.6304 0.6304 0.4373 0.4373 0.4135 0.4135 0.0670
0.0670 0.0251 0.0638 0.0552 0.1675 0.2624 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -218912.09736378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17642.35121870
PAW double counting = 610384.37448555 -606993.63795973
entropy T*S EENTRO = -0.07160005
eigenvalues EBANDS = -37847.03422755
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5508.97568603 eV
energy without entropy = -5508.90408599 energy(sigma->0) = -5508.95181935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 14464
total energy-change (2. order) : 0.5109666E+02 (-0.9084515E+01)
number of electron 4283.9999280 magnetization
augmentation part 577.0533125 magnetization
Broyden mixing:
rms(total) = 0.94427E+01 rms(broyden)= 0.94407E+01
rms(prec ) = 0.11875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
2.5553 1.6471 1.6471 0.6303 0.6303 0.4372 0.4372 0.4120 0.4120 0.0670
0.0670 0.2631 0.1675 0.2061 0.0638 0.0552 0.0251 0.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -218440.80532253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17628.23736866
PAW double counting = 603675.63015761 -600176.44260239
entropy T*S EENTRO = 0.13153856
eigenvalues EBANDS = -38361.76992610
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5457.87902537 eV
energy without entropy = -5458.01056393 energy(sigma->0) = -5457.92287156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 12808
total energy-change (2. order) : 0.1085092E+02 (-0.2973271E+01)
number of electron 4283.9999272 magnetization
augmentation part 574.2710540 magnetization
Broyden mixing:
rms(total) = 0.88694E+01 rms(broyden)= 0.88684E+01
rms(prec ) = 0.10760E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
2.5701 1.6951 1.6951 0.6315 0.6315 0.4362 0.4362 0.3990 0.3990 0.0670
0.0670 0.2746 0.1675 0.2039 0.0251 0.0638 0.0552 0.1266 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -218430.60978949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17627.29459713
PAW double counting = 603019.99252804 -599520.23748720
entropy T*S EENTRO = -0.31045383
eigenvalues EBANDS = -38360.29726414
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5447.02810866 eV
energy without entropy = -5446.71765483 energy(sigma->0) = -5446.92462405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 16384
total energy-change (2. order) : 0.1080060E+01 (-0.2571774E+00)
number of electron 4283.9999280 magnetization
augmentation part 573.5612816 magnetization
Broyden mixing:
rms(total) = 0.87525E+01 rms(broyden)= 0.87525E+01
rms(prec ) = 0.10640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
2.5259 2.0635 2.0635 0.6814 0.6814 0.5454 0.5454 0.4349 0.4349 0.4075
0.4075 0.0670 0.0670 0.0251 0.0638 0.0552 0.1675 0.2529 0.2091 0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -218404.87923780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17626.08749637
PAW double counting = 603181.76679299 -599683.19079963
entropy T*S EENTRO = -0.29225594
eigenvalues EBANDS = -38382.57980549
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5445.94804868 eV
energy without entropy = -5445.65579274 energy(sigma->0) = -5445.85063003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 14048
total energy-change (2. order) : 0.5049676E+01 (-0.2601878E+01)
number of electron 4283.9999267 magnetization
augmentation part 574.8839051 magnetization
Broyden mixing:
rms(total) = 0.94637E+01 rms(broyden)= 0.94621E+01
rms(prec ) = 0.11924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.5747 2.5747 2.4530 0.8217 0.8217 0.5759 0.5759 0.4443 0.4443 0.4245
0.4245 0.0670 0.0670 0.0251 0.0638 0.0552 0.2520 0.1675 0.2087 0.1792
0.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -218168.85544153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17617.79895603
PAW double counting = 599234.20368669 -595662.23507581
entropy T*S EENTRO = -0.12663973
eigenvalues EBANDS = -38678.82361895
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5440.89837248 eV
energy without entropy = -5440.77173275 energy(sigma->0) = -5440.85615924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 13600
total energy-change (2. order) : 0.3282608E+02 (-0.4964108E+01)
number of electron 4283.9999474 magnetization
augmentation part 579.6535620 magnetization
Broyden mixing:
rms(total) = 0.91235E+01 rms(broyden)= 0.91207E+01
rms(prec ) = 0.11417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.7371 2.7371 2.4221 0.8632 0.8632 0.5826 0.5826 0.4430 0.4430 0.4080
0.4080 0.0670 0.0670 0.2800 0.0251 0.0638 0.0552 0.2125 0.2125 0.1675
0.1729 0.1143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217733.11136922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17604.61184719
PAW double counting = 593683.46293906 -589993.71512871
entropy T*S EENTRO = -0.03469152
eigenvalues EBANDS = -39186.42564541
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5408.07228780 eV
energy without entropy = -5408.03759627 energy(sigma->0) = -5408.06072396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 13888
total energy-change (2. order) : 0.2431965E+02 (-0.2686149E+01)
number of electron 4283.9999407 magnetization
augmentation part 578.5052004 magnetization
Broyden mixing:
rms(total) = 0.84518E+01 rms(broyden)= 0.84494E+01
rms(prec ) = 0.98489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
2.8324 2.8324 2.4475 0.9048 0.9048 0.5845 0.5845 0.4438 0.4438 0.4272
0.4272 0.3801 0.0670 0.0670 0.0251 0.0638 0.0552 0.2318 0.2318 0.1675
0.2000 0.1551 0.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217675.63230280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17601.69793303
PAW double counting = 591775.77096979 -588059.43613567
entropy T*S EENTRO = -0.09341034
eigenvalues EBANDS = -39243.19945751
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5383.75264268 eV
energy without entropy = -5383.65923234 energy(sigma->0) = -5383.72150590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 13384
total energy-change (2. order) : 0.5613492E+01 (-0.1758421E+01)
number of electron 4283.9999436 magnetization
augmentation part 578.1603188 magnetization
Broyden mixing:
rms(total) = 0.87633E+01 rms(broyden)= 0.87621E+01
rms(prec ) = 0.10150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.8680 2.8680 2.4601 0.9230 0.9230 0.5831 0.5831 0.4500 0.4500 0.4297
0.4297 0.0670 0.0670 0.3746 0.0251 0.0638 0.0552 0.2662 0.2662 0.1675
0.2042 0.1645 0.1645 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217601.93079070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17600.00335834
PAW double counting = 590423.35710755 -586692.57564298
entropy T*S EENTRO = -0.27857120
eigenvalues EBANDS = -39323.85437208
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5378.13915024 eV
energy without entropy = -5377.86057904 energy(sigma->0) = -5378.04629318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 14480
total energy-change (2. order) : 0.2210462E+01 (-0.9104057E+00)
number of electron 4283.9999451 magnetization
augmentation part 577.4354146 magnetization
Broyden mixing:
rms(total) = 0.90580E+01 rms(broyden)= 0.90568E+01
rms(prec ) = 0.10482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
2.8933 2.8933 2.4684 0.9323 0.9323 0.5756 0.5756 0.4637 0.4637 0.4331
0.4331 0.0670 0.0670 0.3642 0.2973 0.2973 0.0251 0.0638 0.0552 0.1675
0.2036 0.1720 0.1720 0.1144 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217545.21776032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17598.73726665
PAW double counting = 589482.85090250 -585741.99346373
entropy T*S EENTRO = -0.35022002
eigenvalues EBANDS = -39387.09517462
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5375.92868872 eV
energy without entropy = -5375.57846870 energy(sigma->0) = -5375.81194871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 14672
total energy-change (2. order) : 0.3593704E+01 (-0.3747659E+00)
number of electron 4283.9999463 magnetization
augmentation part 577.1370551 magnetization
Broyden mixing:
rms(total) = 0.89388E+01 rms(broyden)= 0.89382E+01
rms(prec ) = 0.10314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
2.9255 2.9255 2.4559 0.9483 0.9483 0.5975 0.5975 0.5344 0.5344 0.4471
0.4471 0.0670 0.0670 0.3860 0.3320 0.3320 0.0251 0.0638 0.0552 0.2187
0.2187 0.1675 0.1915 0.1611 0.1148 0.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217511.68430720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17597.89260681
PAW double counting = 588932.56451622 -585186.02908969
entropy T*S EENTRO = -0.44457688
eigenvalues EBANDS = -39421.77389464
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5372.33498456 eV
energy without entropy = -5371.89040768 energy(sigma->0) = -5372.18679227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 13544
total energy-change (2. order) : 0.4693848E+01 (-0.3753668E+00)
number of electron 4283.9999487 magnetization
augmentation part 578.0704842 magnetization
Broyden mixing:
rms(total) = 0.92030E+01 rms(broyden)= 0.92026E+01
rms(prec ) = 0.10507E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6105
2.9584 2.9584 2.4319 0.9606 0.9606 0.6682 0.6682 0.5619 0.5619 0.4421
0.4421 0.3833 0.3833 0.3885 0.0670 0.0670 0.2549 0.2549 0.0251 0.0638
0.0552 0.2056 0.1675 0.1651 0.1651 0.1117 0.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217433.66619228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17595.71470142
PAW double counting = 587170.07700059 -583408.25478344
entropy T*S EENTRO = -0.47598721
eigenvalues EBANDS = -39508.17563600
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5367.64113610 eV
energy without entropy = -5367.16514890 energy(sigma->0) = -5367.48247370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 14288
total energy-change (2. order) : 0.1943037E+01 (-0.5779382E+00)
number of electron 4283.9999491 magnetization
augmentation part 577.5528019 magnetization
Broyden mixing:
rms(total) = 0.95339E+01 rms(broyden)= 0.95329E+01
rms(prec ) = 0.10726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
3.0651 3.0651 2.4333 1.0570 1.0570 0.7626 0.7626 0.6006 0.6006 0.4478
0.4478 0.4485 0.4485 0.3829 0.0670 0.0670 0.2600 0.2600 0.0251 0.0638
0.0552 0.2058 0.1675 0.1697 0.1697 0.1161 0.1161 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217424.49886054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17595.56653422
PAW double counting = 586014.99486665 -582252.86310126
entropy T*S EENTRO = -0.20503880
eigenvalues EBANDS = -39515.83226013
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5365.69809904 eV
energy without entropy = -5365.49306023 energy(sigma->0) = -5365.62975277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 14480
total energy-change (2. order) : 0.4800610E+01 (-0.5165390E+00)
number of electron 4283.9999501 magnetization
augmentation part 577.2676223 magnetization
Broyden mixing:
rms(total) = 0.96805E+01 rms(broyden)= 0.96793E+01
rms(prec ) = 0.10847E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
3.1416 3.1416 2.4131 1.1493 1.1493 0.7931 0.7931 0.6185 0.6185 0.4496
0.4496 0.4501 0.4501 0.0670 0.0670 0.3537 0.2906 0.2906 0.0251 0.0552
0.0638 0.2136 0.2136 0.1675 0.1547 0.1547 0.1131 0.1130 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217406.40653580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17595.89948939
PAW double counting = 584545.08989330 -580787.06926441
entropy T*S EENTRO = -0.16503659
eigenvalues EBANDS = -39525.38579580
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5360.89748908 eV
energy without entropy = -5360.73245249 energy(sigma->0) = -5360.84247689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 13648
total energy-change (2. order) : 0.7414925E+01 (-0.6548192E+00)
number of electron 4283.9999478 magnetization
augmentation part 577.5176768 magnetization
Broyden mixing:
rms(total) = 0.98197E+01 rms(broyden)= 0.98191E+01
rms(prec ) = 0.10737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
3.1055 3.1055 2.3526 1.2274 1.2274 0.8599 0.8599 0.6320 0.6320 0.4559
0.4559 0.4593 0.4593 0.3760 0.3760 0.0670 0.0670 0.2758 0.0251 0.0552
0.0638 0.2216 0.2216 0.1675 0.2045 0.1516 0.1516 0.1125 0.1082 0.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217381.49277537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17596.07443147
PAW double counting = 583302.18428122 -579546.11669668
entropy T*S EENTRO = 0.12527638
eigenvalues EBANDS = -39541.39684192
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5353.48256410 eV
energy without entropy = -5353.60784047 energy(sigma->0) = -5353.52432289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 13480
total energy-change (2. order) :-0.2303412E+00 (-0.7765270E+00)
number of electron 4283.9999533 magnetization
augmentation part 578.4642222 magnetization
Broyden mixing:
rms(total) = 0.10394E+02 rms(broyden)= 0.10393E+02
rms(prec ) = 0.11347E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6101
3.0851 3.0851 2.2476 1.3044 1.3044 0.8931 0.8931 0.6328 0.6328 0.4581
0.4581 0.4827 0.4827 0.4098 0.0670 0.0670 0.3275 0.3275 0.0251 0.2423
0.2423 0.0552 0.0638 0.2069 0.1675 0.1567 0.1567 0.1151 0.1151 0.1036
0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217290.20097554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17594.78050906
PAW double counting = 582169.94367775 -578399.80715288
entropy T*S EENTRO = -0.08878470
eigenvalues EBANDS = -39645.47993981
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5353.71290531 eV
energy without entropy = -5353.62412061 energy(sigma->0) = -5353.68331041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 13568
total energy-change (2. order) : 0.6298205E+01 (-0.4492716E+00)
number of electron 4283.9999542 magnetization
augmentation part 578.1084300 magnetization
Broyden mixing:
rms(total) = 0.10469E+02 rms(broyden)= 0.10468E+02
rms(prec ) = 0.11181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
3.1389 3.1389 2.3060 1.3768 1.3768 0.9015 0.9015 0.6132 0.6132 0.5116
0.5116 0.4580 0.4580 0.4132 0.3510 0.3510 0.0670 0.0670 0.2540 0.2540
0.0251 0.2007 0.2007 0.1675 0.0552 0.0638 0.1484 0.1484 0.1119 0.1107
0.1107 0.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217279.30828844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17594.70016999
PAW double counting = 581469.97212158 -577698.89236142
entropy T*S EENTRO = -0.18354438
eigenvalues EBANDS = -39650.84255836
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5347.41470021 eV
energy without entropy = -5347.23115583 energy(sigma->0) = -5347.35351875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 13680
total energy-change (2. order) : 0.2701294E+01 (-0.1430110E+00)
number of electron 4283.9999522 magnetization
augmentation part 577.7732989 magnetization
Broyden mixing:
rms(total) = 0.10668E+02 rms(broyden)= 0.10667E+02
rms(prec ) = 0.11329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
3.0751 3.0751 2.3377 1.4539 1.4539 0.9314 0.9314 0.6045 0.6045 0.5490
0.5490 0.4526 0.4526 0.4344 0.3747 0.3747 0.0670 0.0670 0.2698 0.2698
0.0251 0.2131 0.2131 0.2020 0.1675 0.0552 0.0638 0.1485 0.1485 0.1105
0.1104 0.1104 0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217269.63366986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17594.58311766
PAW double counting = 581417.13762940 -577651.62263148
entropy T*S EENTRO = -0.07957955
eigenvalues EBANDS = -39652.23803280
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5344.71340582 eV
energy without entropy = -5344.63382627 energy(sigma->0) = -5344.68687930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 13960
total energy-change (2. order) :-0.3160035E+01 (-0.3713615E+00)
number of electron 4283.9999556 magnetization
augmentation part 578.0317673 magnetization
Broyden mixing:
rms(total) = 0.11129E+02 rms(broyden)= 0.11128E+02
rms(prec ) = 0.11967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
2.9515 2.9515 2.0795 1.6263 1.6263 0.9047 0.9047 0.6202 0.6202 0.6362
0.6362 0.4516 0.4516 0.4336 0.4336 0.4470 0.0670 0.0670 0.2880 0.2880
0.0251 0.2266 0.2266 0.0552 0.0638 0.2066 0.1675 0.1523 0.1523 0.1126
0.1126 0.1068 0.1068 0.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217218.23994359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17593.58781056
PAW double counting = 581695.20303492 -577926.22012901
entropy T*S EENTRO = -0.12681705
eigenvalues EBANDS = -39709.21715701
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5347.87344035 eV
energy without entropy = -5347.74662330 energy(sigma->0) = -5347.83116800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 13776
total energy-change (2. order) : 0.5238891E+01 (-0.3228603E+00)
number of electron 4283.9999557 magnetization
augmentation part 578.2075581 magnetization
Broyden mixing:
rms(total) = 0.11343E+02 rms(broyden)= 0.11343E+02
rms(prec ) = 0.11945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.8696 2.8696 2.2380 2.2380 1.3513 1.3513 0.8171 0.8171 0.6776 0.6776
0.4536 0.4536 0.4832 0.4832 0.4553 0.4553 0.3927 0.0670 0.0670 0.2830
0.0251 0.2388 0.2388 0.0552 0.0638 0.1675 0.2048 0.1952 0.1470 0.1470
0.1114 0.1114 0.1067 0.1067 0.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217200.75773944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17593.26886385
PAW double counting = 581688.70013919 -577920.34800047
entropy T*S EENTRO = -0.16695273
eigenvalues EBANDS = -39720.47062008
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5342.63454886 eV
energy without entropy = -5342.46759613 energy(sigma->0) = -5342.57889795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 13720
total energy-change (2. order) : 0.2302583E+01 (-0.1709719E+00)
number of electron 4283.9999556 magnetization
augmentation part 578.3207279 magnetization
Broyden mixing:
rms(total) = 0.12022E+02 rms(broyden)= 0.12022E+02
rms(prec ) = 0.12607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
3.0514 3.0514 2.5041 2.5041 1.3543 1.3543 0.8675 0.8675 0.6758 0.6758
0.5260 0.5260 0.4529 0.4529 0.4750 0.3877 0.3877 0.0670 0.0670 0.3488
0.0251 0.2578 0.2578 0.0552 0.0638 0.2057 0.2045 0.2045 0.1675 0.1476
0.1476 0.1123 0.1123 0.1064 0.1064 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217166.85748945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17592.70553188
PAW double counting = 583182.87950206 -579417.50979312
entropy T*S EENTRO = -0.18938746
eigenvalues EBANDS = -39748.50009012
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5340.33196539 eV
energy without entropy = -5340.14257794 energy(sigma->0) = -5340.26883624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 14016
total energy-change (2. order) : 0.4045178E+01 (-0.2711638E+00)
number of electron 4283.9999549 magnetization
augmentation part 577.6311883 magnetization
Broyden mixing:
rms(total) = 0.12561E+02 rms(broyden)= 0.12561E+02
rms(prec ) = 0.13069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
3.3926 2.7327 2.6043 2.6043 1.3855 1.3855 0.8949 0.8949 0.6727 0.6727
0.5546 0.5546 0.4526 0.4526 0.4272 0.4272 0.4091 0.4091 0.0670 0.0670
0.0251 0.2699 0.2699 0.0552 0.0638 0.2109 0.2109 0.2057 0.1675 0.1598
0.1489 0.1489 0.1118 0.1118 0.1062 0.1062 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217180.23845027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17593.34617119
PAW double counting = 585010.41592395 -581255.93388248
entropy T*S EENTRO = -0.01659321
eigenvalues EBANDS = -39720.99971785
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5336.28678786 eV
energy without entropy = -5336.27019465 energy(sigma->0) = -5336.28125679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 14064
total energy-change (2. order) : 0.9467181E+00 (-0.1048946E+00)
number of electron 4283.9999550 magnetization
augmentation part 577.6818362 magnetization
Broyden mixing:
rms(total) = 0.12954E+02 rms(broyden)= 0.12953E+02
rms(prec ) = 0.13440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
3.5437 2.6665 2.6665 2.6750 1.3881 1.3881 0.9155 0.9155 0.6762 0.6762
0.6096 0.6096 0.4529 0.4529 0.4475 0.4475 0.4054 0.4054 0.0670 0.0670
0.2866 0.2866 0.0251 0.2304 0.2304 0.0552 0.0638 0.2061 0.1675 0.1864
0.1864 0.1471 0.1471 0.1120 0.1120 0.1062 0.1062 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217164.61883024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17593.41448429
PAW double counting = 587216.11239228 -583467.76994015
entropy T*S EENTRO = -0.09139105
eigenvalues EBANDS = -39729.52654575
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5335.34006981 eV
energy without entropy = -5335.24867877 energy(sigma->0) = -5335.30960613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 13448
total energy-change (2. order) : 0.8109651E+00 (-0.7782160E-01)
number of electron 4283.9999547 magnetization
augmentation part 577.6492975 magnetization
Broyden mixing:
rms(total) = 0.13237E+02 rms(broyden)= 0.13237E+02
rms(prec ) = 0.13695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
3.4861 2.7459 2.7459 2.7440 1.4009 1.4009 0.9527 0.9527 0.7128 0.7128
0.6631 0.6631 0.4539 0.4539 0.4736 0.4736 0.4753 0.3626 0.0670 0.0670
0.3207 0.3207 0.0251 0.2481 0.2481 0.0552 0.0638 0.2059 0.1983 0.1983
0.1675 0.1489 0.1489 0.1505 0.1119 0.1119 0.1063 0.1063 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217161.28828061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17593.55658973
PAW double counting = 589038.88059004 -585292.57694042
entropy T*S EENTRO = -0.11372465
eigenvalues EBANDS = -39730.12709966
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5334.52910475 eV
energy without entropy = -5334.41538010 energy(sigma->0) = -5334.49119653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 14064
total energy-change (2. order) : 0.1019528E+01 (-0.3157657E-01)
number of electron 4283.9999547 magnetization
augmentation part 577.5210160 magnetization
Broyden mixing:
rms(total) = 0.13565E+02 rms(broyden)= 0.13565E+02
rms(prec ) = 0.14003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
3.1270 2.9546 2.8174 2.8174 1.4128 1.4128 0.9649 0.9649 0.8008 0.8008
0.6487 0.6487 0.5312 0.4904 0.4904 0.4537 0.4537 0.0670 0.0670 0.3684
0.3411 0.3411 0.0251 0.2584 0.2584 0.0552 0.0638 0.2100 0.2100 0.2058
0.1675 0.1685 0.1685 0.1468 0.1468 0.1120 0.1120 0.1062 0.1062 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217167.50048680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17593.87789377
PAW double counting = 591603.86708773 -587858.65049832
entropy T*S EENTRO = -0.12872141
eigenvalues EBANDS = -39722.11461210
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5333.50957631 eV
energy without entropy = -5333.38085490 energy(sigma->0) = -5333.46666917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 14016
total energy-change (2. order) : 0.2352351E+00 (-0.2936481E-01)
number of electron 4283.9999547 magnetization
augmentation part 577.4574952 magnetization
Broyden mixing:
rms(total) = 0.13852E+02 rms(broyden)= 0.13852E+02
rms(prec ) = 0.14289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
3.1019 3.1019 2.9961 2.9961 1.4681 1.4681 0.9667 0.9667 0.9090 0.9090
0.6544 0.6544 0.5076 0.5076 0.4534 0.4534 0.5225 0.3885 0.3885 0.3923
0.0670 0.0670 0.0251 0.2776 0.2776 0.0552 0.0638 0.2257 0.2257 0.2063
0.1675 0.1867 0.1867 0.1481 0.1481 0.1455 0.1120 0.1120 0.1062 0.1062
0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217171.88544327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17594.19006792
PAW double counting = 594022.01452557 -590276.70525656
entropy T*S EENTRO = -0.13601395
eigenvalues EBANDS = -39717.89198177
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5333.27434124 eV
energy without entropy = -5333.13832729 energy(sigma->0) = -5333.22900326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 13816
total energy-change (2. order) : 0.9498552E+00 (-0.3224076E-01)
number of electron 4283.9999552 magnetization
augmentation part 577.5217352 magnetization
Broyden mixing:
rms(total) = 0.14480E+02 rms(broyden)= 0.14480E+02
rms(prec ) = 0.14893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
3.6591 3.1368 3.1368 2.9623 1.5927 1.5927 0.9788 0.9788 0.8954 0.8954
0.6584 0.6584 0.5377 0.5377 0.4532 0.4532 0.4803 0.4353 0.4353 0.3615
0.0670 0.0670 0.3029 0.2946 0.0251 0.2399 0.2399 0.0552 0.0638 0.2062
0.1997 0.1997 0.1675 0.1772 0.1478 0.1478 0.1457 0.1120 0.1120 0.1062
0.1062 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217173.33153398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17594.69188246
PAW double counting = 599550.04356929 -595805.67706471
entropy T*S EENTRO = -0.17417643
eigenvalues EBANDS = -39715.01692344
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5332.32448600 eV
energy without entropy = -5332.15030957 energy(sigma->0) = -5332.26642719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 13712
total energy-change (2. order) : 0.1444163E+01 (-0.5053978E-01)
number of electron 4283.9999541 magnetization
augmentation part 577.5246516 magnetization
Broyden mixing:
rms(total) = 0.15184E+02 rms(broyden)= 0.15184E+02
rms(prec ) = 0.15569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
4.2603 3.2325 3.2325 2.8594 1.7290 1.7290 0.9891 0.9891 0.8881 0.8881
0.6596 0.6596 0.5765 0.5765 0.4532 0.4532 0.4614 0.4614 0.4748 0.0670
0.0670 0.3362 0.3362 0.3086 0.0251 0.2455 0.2455 0.0552 0.0638 0.2073
0.2073 0.2060 0.1675 0.1782 0.1561 0.1475 0.1475 0.1432 0.1120 0.1120
0.1062 0.1062 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217176.86539686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17595.28982129
PAW double counting = 606235.25809885 -602493.86871874
entropy T*S EENTRO = -0.17422722
eigenvalues EBANDS = -39707.65966158
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5330.88032344 eV
energy without entropy = -5330.70609622 energy(sigma->0) = -5330.82224770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 13720
total energy-change (2. order) : 0.1506367E+01 (-0.4165960E-01)
number of electron 4283.9999548 magnetization
augmentation part 577.4090403 magnetization
Broyden mixing:
rms(total) = 0.15974E+02 rms(broyden)= 0.15974E+02
rms(prec ) = 0.16337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
4.4971 3.3031 3.3031 2.9142 1.8072 1.8072 1.0412 1.0412 0.8740 0.8740
0.6611 0.6611 0.6038 0.6038 0.4534 0.4534 0.4710 0.4710 0.4564 0.0670
0.0670 0.3599 0.3462 0.3462 0.0251 0.2637 0.2637 0.0552 0.0638 0.2149
0.2149 0.2060 0.1675 0.1889 0.1889 0.1480 0.1480 0.1442 0.1412 0.1120
0.1120 0.1062 0.1062 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217182.91599466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17595.96669698
PAW double counting = 614692.18329158 -610954.46557450
entropy T*S EENTRO = -0.17698156
eigenvalues EBANDS = -39697.10515499
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5329.37395634 eV
energy without entropy = -5329.19697478 energy(sigma->0) = -5329.31496249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 13576
total energy-change (2. order) : 0.2053343E+01 (-0.4511564E-01)
number of electron 4283.9999542 magnetization
augmentation part 577.2132488 magnetization
Broyden mixing:
rms(total) = 0.16605E+02 rms(broyden)= 0.16605E+02
rms(prec ) = 0.16936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
2.4203 2.4203 2.4936 1.6576 1.6576 1.6534 1.1537 1.1537 0.8644 0.8644
0.5363 0.5363 0.5882 0.5882 0.5176 0.5176 0.5026 0.0252 0.3435 0.3435
0.3039 0.3039 0.0586 0.2638 0.0768 0.2400 0.2400 0.2146 0.2146 0.1895
0.1895 0.1905 0.0930 0.1059 0.1059 0.1483 0.1483 0.1413 0.1365 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217192.29572561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17596.53775256
PAW double counting = 622140.38977170 -618406.52181317
entropy T*S EENTRO = -0.16094795
eigenvalues EBANDS = -39682.40941198
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5327.32061364 eV
energy without entropy = -5327.15966569 energy(sigma->0) = -5327.26696432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 14928
total energy-change (2. order) :-0.4208607E+03 (-0.3260743E+02)
number of electron 4284.0000046 magnetization
augmentation part 603.4362298 magnetization
Broyden mixing:
rms(total) = 0.18706E+02 rms(broyden)= 0.18700E+02
rms(prec ) = 0.24207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
2.4682 2.4682 2.4945 1.8958 1.4767 1.4767 1.1688 1.1688 0.8695 0.8695
0.5397 0.5397 0.5843 0.5843 0.5521 0.5137 0.5137 0.3805 0.3360 0.3360
0.0251 0.2888 0.2888 0.0589 0.0673 0.2417 0.2417 0.2178 0.2178 0.1757
0.1757 0.1893 0.1893 0.0928 0.1052 0.1052 0.1449 0.1449 0.1253 0.1288
0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217052.36529805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17605.65157491
PAW double counting = 637303.07235957 -633435.33653237
entropy T*S EENTRO = 0.21869591
eigenvalues EBANDS = -40386.56192015
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5748.18135936 eV
energy without entropy = -5748.40005527 energy(sigma->0) = -5748.25425799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 13688
total energy-change (2. order) : 0.2821099E+03 (-0.1505937E+02)
number of electron 4283.9999866 magnetization
augmentation part 583.3678245 magnetization
Broyden mixing:
rms(total) = 0.11488E+02 rms(broyden)= 0.11485E+02
rms(prec ) = 0.14951E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
2.5433 2.5433 2.4950 2.0232 1.4464 1.4464 1.1354 1.1354 0.8765 0.8765
0.7077 0.5533 0.5533 0.5608 0.5608 0.5113 0.5113 0.3571 0.3571 0.3638
0.0250 0.2588 0.2588 0.2479 0.2479 0.0573 0.0704 0.1960 0.1960 0.2206
0.2128 0.1859 0.1859 0.0926 0.1063 0.1063 0.1107 0.1454 0.1454 0.1330
0.1330 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217446.70248378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17610.16903920
PAW double counting = 638704.04994111 -634880.44155672
entropy T*S EENTRO = 0.16741449
eigenvalues EBANDS = -39670.45361525
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5466.07150013 eV
energy without entropy = -5466.23891463 energy(sigma->0) = -5466.12730497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 14088
total energy-change (2. order) : 0.7372154E+02 (-0.5263411E+01)
number of electron 4283.9999766 magnetization
augmentation part 583.6026558 magnetization
Broyden mixing:
rms(total) = 0.88174E+01 rms(broyden)= 0.88128E+01
rms(prec ) = 0.10368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.6193 2.6193 2.4950 2.1573 1.5419 1.5419 1.0017 0.9048 0.9048 0.9539
0.9539 0.5519 0.5519 0.5306 0.5306 0.5332 0.5332 0.3902 0.3902 0.2596
0.2596 0.0251 0.2755 0.2727 0.2727 0.2403 0.2403 0.2105 0.2105 0.0575
0.0703 0.1863 0.1863 0.1731 0.1731 0.0927 0.1056 0.1056 0.1535 0.1185
0.1431 0.1350 0.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217443.89919674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17609.32450816
PAW double counting = 637005.56575587 -633224.75827818
entropy T*S EENTRO = 0.08303589
eigenvalues EBANDS = -39555.80554932
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5392.34996351 eV
energy without entropy = -5392.43299940 energy(sigma->0) = -5392.37764214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 14280
total energy-change (2. order) : 0.2344996E+02 (-0.5994639E+01)
number of electron 4283.9999552 magnetization
augmentation part 579.2112447 magnetization
Broyden mixing:
rms(total) = 0.72470E+01 rms(broyden)= 0.72432E+01
rms(prec ) = 0.82050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
2.6135 2.6135 2.4950 2.2100 1.6272 1.6272 1.1347 0.9419 0.9419 0.9037
0.9037 0.4636 0.4636 0.5466 0.5466 0.4653 0.4653 0.4935 0.4935 0.4167
0.3593 0.3593 0.0250 0.2809 0.2809 0.0576 0.0710 0.2353 0.2353 0.2026
0.2026 0.2182 0.2182 0.1850 0.1850 0.0922 0.1074 0.1074 0.1087 0.1476
0.1476 0.1264 0.1376 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217547.26450500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.61614600
PAW double counting = 634601.62927329 -630878.42109360
entropy T*S EENTRO = 0.09394650
eigenvalues EBANDS = -39370.69353629
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5368.90000829 eV
energy without entropy = -5368.99395478 energy(sigma->0) = -5368.93132378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 14720
total energy-change (2. order) :-0.1876109E+02 (-0.3677956E+01)
number of electron 4283.9999654 magnetization
augmentation part 578.8293884 magnetization
Broyden mixing:
rms(total) = 0.74411E+01 rms(broyden)= 0.74384E+01
rms(prec ) = 0.96690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
2.4916 2.1440 2.1440 2.2678 1.5580 1.5580 1.0774 1.0774 0.8950 0.8259
0.8259 0.5449 0.5449 0.5631 0.5631 0.4812 0.4812 0.4042 0.3662 0.3662
0.2679 0.2679 0.2415 0.2415 0.2166 0.2166 0.1992 0.1992 0.0831 0.1788
0.1735 0.0953 0.1006 0.1348 0.1348 0.1523 0.1136 0.1232 0.1331 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217570.81164515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.75597769
PAW double counting = 631031.41521599 -627298.50447639
entropy T*S EENTRO = 0.19404981
eigenvalues EBANDS = -39375.84997876
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5387.66109600 eV
energy without entropy = -5387.85514581 energy(sigma->0) = -5387.72577927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 15016
total energy-change (2. order) :-0.9554329E+02 (-0.3059416E+02)
number of electron 4283.9999691 magnetization
augmentation part 602.7038196 magnetization
Broyden mixing:
rms(total) = 0.15083E+02 rms(broyden)= 0.15075E+02
rms(prec ) = 0.26230E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
2.1967 2.1967 2.4922 2.2617 1.5744 1.5744 1.0947 1.0947 0.8281 0.8281
0.6846 0.6846 0.5750 0.5750 0.5660 0.5660 0.4804 0.4804 0.3498 0.3498
0.2638 0.2638 0.2209 0.2209 0.2287 0.2287 0.2116 0.2116 0.0719 0.1857
0.1857 0.0933 0.1247 0.1247 0.1037 0.1037 0.1393 0.1393 0.1186 0.1354
0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217277.74494052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17625.81713853
PAW double counting = 583547.34772232 -580082.76644704
entropy T*S EENTRO = -0.16807620
eigenvalues EBANDS = -39512.82954719
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5483.20438929 eV
energy without entropy = -5483.03631309 energy(sigma->0) = -5483.14836389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 15552
total energy-change (2. order) : 0.1508591E+03 (-0.2229069E+02)
number of electron 4283.9999445 magnetization
augmentation part 575.5948084 magnetization
Broyden mixing:
rms(total) = 0.62711E+01 rms(broyden)= 0.62587E+01
rms(prec ) = 0.70745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
2.4918 2.2364 2.0707 2.0707 1.7325 1.7325 1.1108 1.1108 1.1404 0.8573
0.8573 0.5737 0.5737 0.5765 0.5765 0.5511 0.5511 0.4325 0.4325 0.3289
0.3130 0.3130 0.2725 0.2086 0.2086 0.2275 0.2275 0.2163 0.2163 0.0733
0.1878 0.1878 0.1130 0.1130 0.0940 0.1081 0.1081 0.1225 0.1422 0.1422
0.1370 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217844.63319394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17618.46848027
PAW double counting = 590640.95995768 -587025.07574822
entropy T*S EENTRO = -0.06135597
eigenvalues EBANDS = -38939.14320409
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5332.34530344 eV
energy without entropy = -5332.28394747 energy(sigma->0) = -5332.32485145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 13480
total energy-change (2. order) :-0.9271109E+01 (-0.1582171E+02)
number of electron 4283.9999513 magnetization
augmentation part 579.0963614 magnetization
Broyden mixing:
rms(total) = 0.71410E+01 rms(broyden)= 0.71383E+01
rms(prec ) = 0.76485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.4921 2.2365 2.0488 2.0488 1.7761 1.7761 1.1133 1.1133 0.8692 0.8692
0.8680 0.7968 0.5759 0.5759 0.5811 0.5811 0.4813 0.4813 0.4056 0.4056
0.3456 0.3456 0.2725 0.2725 0.2064 0.2064 0.2263 0.2263 0.2105 0.2105
0.0710 0.1870 0.1870 0.1141 0.1141 0.0939 0.1081 0.1081 0.1224 0.1414
0.1414 0.1353 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217624.16094317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17614.54412425
PAW double counting = 587430.95882194 -583709.63771594
entropy T*S EENTRO = -0.07057329
eigenvalues EBANDS = -39270.38988741
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5341.61641280 eV
energy without entropy = -5341.54583951 energy(sigma->0) = -5341.59288837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 12656
total energy-change (2. order) :-0.2187982E+00 (-0.4838761E+01)
number of electron 4283.9999479 magnetization
augmentation part 576.5406532 magnetization
Broyden mixing:
rms(total) = 0.66205E+01 rms(broyden)= 0.66194E+01
rms(prec ) = 0.73708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6165
2.4927 2.1148 2.1148 2.2176 1.7327 1.7327 1.1019 1.1019 0.9120 0.9120
0.7994 0.7994 0.5763 0.5763 0.6226 0.6226 0.5663 0.5663 0.5328 0.4385
0.4385 0.3204 0.3204 0.2709 0.2709 0.2087 0.2087 0.0722 0.2278 0.2278
0.2133 0.2133 0.1867 0.1867 0.1133 0.1133 0.0940 0.1080 0.1080 0.1217
0.1427 0.1427 0.1374 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217705.62432843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17614.60322946
PAW double counting = 586611.41969964 -582837.51063088
entropy T*S EENTRO = -0.06058607
eigenvalues EBANDS = -39241.80235554
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5341.83521099 eV
energy without entropy = -5341.77462493 energy(sigma->0) = -5341.81501564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 15328
total energy-change (2. order) :-0.6727090E+01 (-0.2868574E+01)
number of electron 4283.9999478 magnetization
augmentation part 578.4316896 magnetization
Broyden mixing:
rms(total) = 0.69309E+01 rms(broyden)= 0.69287E+01
rms(prec ) = 0.75533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5813
2.4913 2.2279 1.6604 1.6604 1.5221 1.5221 1.0781 1.0781 0.9372 0.9372
0.6541 0.6541 0.5765 0.5765 0.5137 0.5031 0.3804 0.3804 0.3095 0.3095
0.2077 0.2077 0.2587 0.2587 0.2272 0.2272 0.0670 0.2141 0.1934 0.1934
0.1185 0.1185 0.0944 0.1413 0.1413 0.1449 0.1365 0.1107 0.1107 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217667.91065054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17615.13069041
PAW double counting = 584089.51419208 -580252.22265709
entropy T*S EENTRO = 0.08501893
eigenvalues EBANDS = -39350.29865536
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5348.56230076 eV
energy without entropy = -5348.64731969 energy(sigma->0) = -5348.59064040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 13920
total energy-change (2. order) : 0.3279277E+02 (-0.9285929E+01)
number of electron 4283.9999434 magnetization
augmentation part 576.8528087 magnetization
Broyden mixing:
rms(total) = 0.42860E+01 rms(broyden)= 0.42811E+01
rms(prec ) = 0.53319E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
2.4896 2.1405 2.1405 1.7160 1.7160 1.2772 1.1545 1.1545 0.9477 0.9477
0.7613 0.7613 0.6156 0.6156 0.5057 0.5057 0.4089 0.4089 0.3340 0.3147
0.3147 0.2085 0.2085 0.2526 0.2526 0.2226 0.2226 0.2316 0.0683 0.1908
0.1908 0.1174 0.1174 0.0945 0.1413 0.1413 0.1444 0.1369 0.1124 0.1124
0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217603.94762246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17612.27320041
PAW double counting = 581958.34345760 -578135.75436683
entropy T*S EENTRO = 0.15840313
eigenvalues EBANDS = -39363.98236472
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5315.76953207 eV
energy without entropy = -5315.92793520 energy(sigma->0) = -5315.82233311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 14104
total energy-change (2. order) : 0.1406097E+01 (-0.4049450E+01)
number of electron 4283.9999492 magnetization
augmentation part 577.5132714 magnetization
Broyden mixing:
rms(total) = 0.42477E+01 rms(broyden)= 0.42435E+01
rms(prec ) = 0.47370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5950
2.4868 2.2281 2.2281 1.7172 1.7172 1.2114 1.1773 1.1773 0.9925 0.9925
0.7512 0.7512 0.6117 0.6117 0.4993 0.4993 0.4264 0.4264 0.3396 0.3083
0.3083 0.2043 0.2043 0.2605 0.2605 0.2488 0.2275 0.2275 0.0684 0.2054
0.1956 0.1956 0.1176 0.1176 0.0945 0.1408 0.1408 0.1450 0.1365 0.1126
0.1126 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217590.89858815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17614.12420322
PAW double counting = 575731.46985057 -571914.56630859
entropy T*S EENTRO = -0.01606699
eigenvalues EBANDS = -39371.61628583
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5314.36343495 eV
energy without entropy = -5314.34736796 energy(sigma->0) = -5314.35807929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 12680
total energy-change (2. order) : 0.8159376E+01 (-0.3309129E+01)
number of electron 4283.9999492 magnetization
augmentation part 577.9198363 magnetization
Broyden mixing:
rms(total) = 0.37529E+01 rms(broyden)= 0.37496E+01
rms(prec ) = 0.44359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5921
2.4891 2.2200 2.2200 1.7138 1.7138 1.3648 1.3648 1.0091 1.0091 0.9358
0.7582 0.7582 0.6008 0.6008 0.5108 0.5108 0.4437 0.4437 0.3828 0.2926
0.2926 0.2911 0.2911 0.2113 0.2113 0.2513 0.2272 0.2272 0.2214 0.2214
0.0678 0.1890 0.1890 0.1180 0.1180 0.0944 0.1411 0.1411 0.1445 0.1366
0.1119 0.1119 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217516.01815606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17612.67717626
PAW double counting = 574837.53412248 -571028.21740782
entropy T*S EENTRO = 0.00911036
eigenvalues EBANDS = -39429.32866537
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5306.20405935 eV
energy without entropy = -5306.21316971 energy(sigma->0) = -5306.20709613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 14904
total energy-change (2. order) : 0.6051887E+01 (-0.1647491E+01)
number of electron 4283.9999483 magnetization
augmentation part 577.3416617 magnetization
Broyden mixing:
rms(total) = 0.32034E+01 rms(broyden)= 0.32013E+01
rms(prec ) = 0.36577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
2.4893 2.2283 2.2283 1.7217 1.7217 1.3454 1.3454 1.0420 1.0420 0.7949
0.7949 0.8725 0.5993 0.5993 0.5373 0.5373 0.4574 0.4574 0.3470 0.3470
0.3812 0.3127 0.3127 0.2056 0.2056 0.2726 0.2422 0.2422 0.2211 0.2211
0.0680 0.1935 0.1935 0.1852 0.1145 0.1145 0.0945 0.1419 0.1419 0.1445
0.1370 0.1128 0.1128 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217500.41269880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17612.61583884
PAW double counting = 574146.48843032 -570347.61427437
entropy T*S EENTRO = 0.09484240
eigenvalues EBANDS = -39428.46407204
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5300.15217283 eV
energy without entropy = -5300.24701523 energy(sigma->0) = -5300.18378696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 14016
total energy-change (2. order) : 0.6303343E+01 (-0.7734383E+00)
number of electron 4283.9999524 magnetization
augmentation part 577.7097269 magnetization
Broyden mixing:
rms(total) = 0.31275E+01 rms(broyden)= 0.31261E+01
rms(prec ) = 0.37892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
2.4890 2.3085 2.1183 1.5654 1.4698 1.4698 0.9672 0.8169 0.8169 0.7013
0.7013 0.5716 0.5716 0.5266 0.4609 0.4609 0.4503 0.4503 0.2826 0.2826
0.2711 0.2660 0.2660 0.0664 0.2185 0.2185 0.1428 0.1428 0.1996 0.1996
0.1888 0.1548 0.1548 0.0945 0.1106 0.1106 0.1554 0.1258 0.1345 0.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217432.45435333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17611.51584822
PAW double counting = 573733.83692567 -569949.52434840
entropy T*S EENTRO = 0.01104033
eigenvalues EBANDS = -39474.37370326
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5293.84882995 eV
energy without entropy = -5293.85987028 energy(sigma->0) = -5293.85251006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 14080
total energy-change (2. order) : 0.6576598E+01 (-0.1575580E+01)
number of electron 4283.9999467 magnetization
augmentation part 576.4398227 magnetization
Broyden mixing:
rms(total) = 0.27922E+01 rms(broyden)= 0.27901E+01
rms(prec ) = 0.33517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
2.4904 2.2978 2.1490 1.6844 1.4727 1.4727 0.9120 0.9120 0.7850 0.7850
0.6027 0.6027 0.6280 0.6280 0.5290 0.4444 0.4444 0.4358 0.2854 0.2854
0.0667 0.2830 0.2830 0.2672 0.2672 0.1368 0.1368 0.0946 0.1108 0.1108
0.2160 0.2160 0.1598 0.1598 0.1995 0.1995 0.1266 0.1357 0.1419 0.1602
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217481.65235667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17612.90913687
PAW double counting = 572980.12204346 -569259.29618304
entropy T*S EENTRO = 0.02569631
eigenvalues EBANDS = -39356.52033003
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5287.27223227 eV
energy without entropy = -5287.29792858 energy(sigma->0) = -5287.28079771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 14096
total energy-change (2. order) : 0.5569685E+01 (-0.1102078E+01)
number of electron 4283.9999506 magnetization
augmentation part 576.7485641 magnetization
Broyden mixing:
rms(total) = 0.25647E+01 rms(broyden)= 0.25613E+01
rms(prec ) = 0.30138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
2.4920 2.2737 1.9736 1.9736 1.4830 1.4830 1.0311 1.0311 0.8617 0.8617
0.6227 0.6227 0.5810 0.5810 0.5285 0.4423 0.4423 0.4262 0.3169 0.2788
0.2788 0.2707 0.2707 0.2757 0.0668 0.2572 0.1374 0.1374 0.2153 0.2153
0.1986 0.1986 0.1598 0.1598 0.1852 0.0945 0.1105 0.1105 0.1259 0.1525
0.1347 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217433.00351958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17612.42586217
PAW double counting = 572449.08760852 -568732.33498695
entropy T*S EENTRO = -0.06545517
eigenvalues EBANDS = -39394.95181744
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5281.70254762 eV
energy without entropy = -5281.63709246 energy(sigma->0) = -5281.68072924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) : 0.4474499E+01 (-0.8763708E+00)
number of electron 4283.9999489 magnetization
augmentation part 576.3698216 magnetization
Broyden mixing:
rms(total) = 0.23031E+01 rms(broyden)= 0.23003E+01
rms(prec ) = 0.28085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5764
2.4936 2.2484 2.0572 2.0572 1.5000 1.5000 1.0915 1.0915 0.8729 0.8729
0.6415 0.6415 0.5773 0.5773 0.5284 0.4380 0.4380 0.4277 0.3209 0.3209
0.2733 0.2733 0.2749 0.2749 0.2759 0.0667 0.1446 0.1446 0.2171 0.2171
0.1998 0.1998 0.1552 0.1552 0.0944 0.1105 0.1105 0.1892 0.1252 0.1300
0.1387 0.1518 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217415.07240177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17611.54948648
PAW double counting = 572466.16843629 -568753.89033884
entropy T*S EENTRO = -0.05676843
eigenvalues EBANDS = -39403.06622314
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5277.22804858 eV
energy without entropy = -5277.17128016 energy(sigma->0) = -5277.20912578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 13744
total energy-change (2. order) : 0.4731172E+01 (-0.5070454E+00)
number of electron 4283.9999475 magnetization
augmentation part 576.1005107 magnetization
Broyden mixing:
rms(total) = 0.21463E+01 rms(broyden)= 0.21452E+01
rms(prec ) = 0.27150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5729
2.4937 2.2471 2.0533 2.0533 1.4520 1.4520 1.1669 1.1669 0.8510 0.8510
0.6552 0.6552 0.5926 0.5926 0.5255 0.4205 0.4205 0.4242 0.3491 0.3491
0.3098 0.3098 0.3104 0.2847 0.2624 0.2624 0.0667 0.1380 0.1380 0.2142
0.2142 0.1943 0.1943 0.0945 0.1853 0.1115 0.1115 0.1638 0.1638 0.1483
0.1483 0.1256 0.1356 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217394.92637405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17610.84984754
PAW double counting = 572535.52734187 -568829.04494697
entropy T*S EENTRO = -0.01766188
eigenvalues EBANDS = -39412.02484383
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5272.49687651 eV
energy without entropy = -5272.47921463 energy(sigma->0) = -5272.49098921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 13312
total energy-change (2. order) : 0.1932597E+01 (-0.3300582E+00)
number of electron 4283.9999485 magnetization
augmentation part 575.7611406 magnetization
Broyden mixing:
rms(total) = 0.20524E+01 rms(broyden)= 0.20519E+01
rms(prec ) = 0.26747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
2.4932 2.0515 1.8677 1.8677 1.3629 1.3629 0.9187 0.9187 0.8917 0.6782
0.6782 0.5569 0.5569 0.4350 0.4350 0.4714 0.3590 0.3590 0.3316 0.3316
0.0676 0.2563 0.2563 0.2376 0.2376 0.1761 0.1761 0.0906 0.1043 0.1043
0.1089 0.1411 0.1411 0.1888 0.1888 0.1769 0.1769 0.1496 0.1427 0.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217393.04795420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17610.79391863
PAW double counting = 572566.10739779 -568862.03641593
entropy T*S EENTRO = -0.02061370
eigenvalues EBANDS = -39409.50037302
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5270.56427961 eV
energy without entropy = -5270.54366592 energy(sigma->0) = -5270.55740838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 16264
total energy-change (2. order) : 0.2500502E+01 (-0.8521292E+00)
number of electron 4283.9999477 magnetization
augmentation part 577.9601865 magnetization
Broyden mixing:
rms(total) = 0.29413E+01 rms(broyden)= 0.29378E+01
rms(prec ) = 0.37857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
2.4927 2.1948 1.8252 1.6662 1.4172 1.4172 0.9356 0.9356 0.8823 0.6647
0.6647 0.5580 0.5580 0.4255 0.4255 0.0675 0.4199 0.3951 0.3951 0.3173
0.3173 0.2592 0.2592 0.0679 0.1726 0.1726 0.0906 0.1037 0.1037 0.1442
0.1442 0.1115 0.2407 0.2342 0.1789 0.1789 0.1897 0.1897 0.1496 0.1428
0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217287.57863515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17609.94605286
PAW double counting = 572263.09272091 -568564.55963798
entropy T*S EENTRO = -0.00793474
eigenvalues EBANDS = -39506.09610387
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5268.06377714 eV
energy without entropy = -5268.05584240 energy(sigma->0) = -5268.06113223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.7317837E+00 (-0.2928810E+00)
number of electron 4283.9999475 magnetization
augmentation part 577.9052524 magnetization
Broyden mixing:
rms(total) = 0.31683E+01 rms(broyden)= 0.31682E+01
rms(prec ) = 0.40541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5319
2.4924 2.2117 1.9719 1.4422 1.4422 1.4388 0.9132 0.9132 0.7821 0.6560
0.6560 0.6312 0.6312 0.4455 0.4455 0.4747 0.3954 0.3954 0.0581 0.0581
0.2986 0.2810 0.2810 0.2624 0.2624 0.0674 0.1796 0.1796 0.0906 0.1045
0.1045 0.1112 0.1362 0.1362 0.2222 0.1788 0.1788 0.1888 0.1888 0.1502
0.1435 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217285.59050266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17609.97848411
PAW double counting = 572230.02151728 -568531.30931166
entropy T*S EENTRO = -0.00499831
eigenvalues EBANDS = -39509.03051039
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5268.79556082 eV
energy without entropy = -5268.79056251 energy(sigma->0) = -5268.79389471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 16240
total energy-change (2. order) : 0.2232932E+01 (-0.7951398E-01)
number of electron 4283.9999471 magnetization
augmentation part 577.7152621 magnetization
Broyden mixing:
rms(total) = 0.29214E+01 rms(broyden)= 0.29213E+01
rms(prec ) = 0.36834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
2.4933 2.2602 2.0175 1.4978 1.4978 1.2365 1.0034 1.0034 0.7876 0.6643
0.6643 0.5800 0.5800 0.5552 0.5552 0.4230 0.3783 0.3783 0.2007 0.2007
0.3160 0.3022 0.2601 0.2601 0.2536 0.2536 0.1562 0.1562 0.0670 0.0670
0.0905 0.1016 0.1016 0.1892 0.1892 0.1792 0.1792 0.1557 0.1557 0.1154
0.1372 0.1415 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217279.43273458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17609.79408871
PAW double counting = 572035.27204280 -568336.95698709
entropy T*S EENTRO = -0.02295276
eigenvalues EBANDS = -39512.35584672
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5266.56262882 eV
energy without entropy = -5266.53967606 energy(sigma->0) = -5266.55497790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 14416
total energy-change (2. order) : 0.6858470E+00 (-0.2630649E+00)
number of electron 4283.9999486 magnetization
augmentation part 578.4644319 magnetization
Broyden mixing:
rms(total) = 0.32924E+01 rms(broyden)= 0.32914E+01
rms(prec ) = 0.43185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
2.4937 2.2489 1.9978 1.5346 1.5346 1.1747 1.0382 1.0382 0.8026 0.6571
0.6571 0.5878 0.5878 0.5504 0.5504 0.3193 0.3193 0.4117 0.3648 0.3648
0.3205 0.3002 0.2640 0.2640 0.2456 0.2456 0.0685 0.0685 0.1219 0.1219
0.1684 0.1684 0.1888 0.1888 0.1777 0.1777 0.0982 0.0982 0.0905 0.1137
0.1137 0.1476 0.1416 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217236.42054526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.94103786
PAW double counting = 572022.74182368 -568325.16487902
entropy T*S EENTRO = -0.07640270
eigenvalues EBANDS = -39553.03757720
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5265.87678182 eV
energy without entropy = -5265.80037911 energy(sigma->0) = -5265.85131425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 13352
total energy-change (2. order) : 0.3491689E+01 (-0.2948149E+00)
number of electron 4283.9999482 magnetization
augmentation part 578.0617138 magnetization
Broyden mixing:
rms(total) = 0.27924E+01 rms(broyden)= 0.27914E+01
rms(prec ) = 0.34569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5286
2.4947 2.2636 2.1046 1.4422 1.4422 1.1432 1.1432 0.6249 0.6249 0.5688
0.5688 0.5673 0.5673 0.4834 0.4834 0.3713 0.3484 0.1084 0.1084 0.2908
0.2908 0.0668 0.0779 0.2611 0.0901 0.2170 0.2170 0.2425 0.1890 0.1890
0.1068 0.2137 0.1954 0.1954 0.1268 0.1287 0.1386 0.1498 0.1498 0.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217230.21540283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.27282266
PAW double counting = 572249.22749990 -568552.71836362
entropy T*S EENTRO = -0.14832452
eigenvalues EBANDS = -39553.94308497
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5262.38509256 eV
energy without entropy = -5262.23676804 energy(sigma->0) = -5262.33565105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 14672
total energy-change (2. order) : 0.2872062E+01 (-0.8656769E+00)
number of electron 4283.9999455 magnetization
augmentation part 578.4906836 magnetization
Broyden mixing:
rms(total) = 0.29549E+01 rms(broyden)= 0.29511E+01
rms(prec ) = 0.34378E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
2.4946 2.2506 2.1093 1.4391 1.4391 1.1689 1.1689 0.6948 0.6948 0.5785
0.5785 0.5458 0.5458 0.4812 0.4812 0.3709 0.3494 0.2929 0.2929 0.1135
0.1135 0.2575 0.2575 0.0667 0.2137 0.2137 0.1953 0.1953 0.0781 0.0909
0.2151 0.1976 0.1976 0.1692 0.1692 0.1054 0.1118 0.1496 0.1343 0.1456
0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217190.93819717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17606.89600558
PAW double counting = 572568.25876136 -568874.99552345
entropy T*S EENTRO = -0.03414871
eigenvalues EBANDS = -39585.83968878
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5259.51303034 eV
energy without entropy = -5259.47888163 energy(sigma->0) = -5259.50164744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 13256
total energy-change (2. order) : 0.1373401E+01 (-0.5648303E+00)
number of electron 4283.9999479 magnetization
augmentation part 578.4920331 magnetization
Broyden mixing:
rms(total) = 0.26207E+01 rms(broyden)= 0.26184E+01
rms(prec ) = 0.31800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5277
2.4942 2.2388 2.1094 1.5117 1.5117 1.1765 1.1765 0.7801 0.7801 0.5824
0.5824 0.5423 0.5423 0.5029 0.5029 0.3666 0.3666 0.1112 0.1112 0.3151
0.0663 0.0682 0.2573 0.2573 0.2230 0.2230 0.2613 0.2613 0.2569 0.0909
0.1871 0.1871 0.1091 0.1091 0.1932 0.1932 0.1897 0.1679 0.1286 0.1337
0.1478 0.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217186.71620996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17606.93218211
PAW double counting = 572533.51354871 -568838.58992980
entropy T*S EENTRO = -0.18693583
eigenvalues EBANDS = -39590.23204501
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5258.13962896 eV
energy without entropy = -5257.95269312 energy(sigma->0) = -5258.07731701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 13312
total energy-change (2. order) : 0.2295345E+01 (-0.2688208E+00)
number of electron 4283.9999473 magnetization
augmentation part 578.2321874 magnetization
Broyden mixing:
rms(total) = 0.24254E+01 rms(broyden)= 0.24247E+01
rms(prec ) = 0.27695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5307
2.4943 2.2587 2.1095 1.6591 1.6591 1.1681 1.1681 0.8057 0.8057 0.5852
0.5852 0.5100 0.5100 0.5385 0.5385 0.3587 0.3587 0.3519 0.2696 0.2696
0.1116 0.1116 0.2918 0.2643 0.2643 0.2307 0.2307 0.0671 0.0683 0.0900
0.1904 0.1904 0.1103 0.1103 0.2019 0.2019 0.1934 0.1646 0.1646 0.1290
0.1336 0.1494 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217177.88796119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17606.48304868
PAW double counting = 572705.29893538 -569008.52294874
entropy T*S EENTRO = -0.19263028
eigenvalues EBANDS = -39598.16248822
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5255.84428356 eV
energy without entropy = -5255.65165328 energy(sigma->0) = -5255.78007347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 14080
total energy-change (2. order) : 0.1725637E+01 (-0.1637461E+00)
number of electron 4283.9999468 magnetization
augmentation part 578.3036141 magnetization
Broyden mixing:
rms(total) = 0.24389E+01 rms(broyden)= 0.24381E+01
rms(prec ) = 0.27455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
2.4945 2.2302 2.1091 1.8195 1.8195 1.1379 1.1379 0.7899 0.7899 0.5522
0.5522 0.6098 0.6098 0.5527 0.4730 0.4730 0.3869 0.3869 0.3346 0.2876
0.2876 0.1100 0.1100 0.2619 0.2619 0.2328 0.2328 0.0677 0.0696 0.1912
0.1912 0.0892 0.2076 0.1969 0.1969 0.1673 0.1673 0.1078 0.1151 0.1316
0.1316 0.1527 0.1495 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217159.09608300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17606.04706149
PAW double counting = 572772.44340608 -569074.66254864
entropy T*S EENTRO = -0.22392422
eigenvalues EBANDS = -39615.76631907
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5254.11864654 eV
energy without entropy = -5253.89472233 energy(sigma->0) = -5254.04400514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 14096
total energy-change (2. order) : 0.1676171E+01 (-0.1201281E+00)
number of electron 4283.9999477 magnetization
augmentation part 578.1780250 magnetization
Broyden mixing:
rms(total) = 0.24156E+01 rms(broyden)= 0.24152E+01
rms(prec ) = 0.26637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.4929 2.0958 2.0032 2.0032 1.5196 0.8897 0.8897 0.7583 0.7583 0.5239
0.5239 0.5652 0.5013 0.5013 0.4500 0.4500 0.1014 0.1014 0.2862 0.2862
0.2642 0.2642 0.0653 0.1959 0.1959 0.2467 0.2054 0.2054 0.2014 0.2014
0.1621 0.1621 0.1082 0.1082 0.1595 0.1575 0.1575 0.1355 0.1355 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217148.89664058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17605.96655737
PAW double counting = 572821.90760929 -569124.72121499
entropy T*S EENTRO = -0.27718994
eigenvalues EBANDS = -39623.56135717
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5252.44247520 eV
energy without entropy = -5252.16528526 energy(sigma->0) = -5252.35007855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 16304
total energy-change (2. order) :-0.3032619E+01 (-0.1254535E+01)
number of electron 4283.9999445 magnetization
augmentation part 578.3122703 magnetization
Broyden mixing:
rms(total) = 0.36048E+01 rms(broyden)= 0.36005E+01
rms(prec ) = 0.40956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5190
2.4933 2.0988 1.9914 1.9914 1.5146 0.8885 0.8885 0.7645 0.7645 0.5256
0.5256 0.5661 0.5079 0.5079 0.4495 0.4495 0.2736 0.2736 0.2830 0.2830
0.0980 0.0980 0.2495 0.1954 0.1954 0.0643 0.2156 0.1970 0.1970 0.1697
0.1697 0.0972 0.1904 0.1124 0.1124 0.1541 0.1541 0.1574 0.1366 0.1366
0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217156.73848390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17606.56883292
PAW double counting = 573988.15778497 -570296.62643609
entropy T*S EENTRO = 0.09753840
eigenvalues EBANDS = -39614.07409163
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5255.47509452 eV
energy without entropy = -5255.57263292 energy(sigma->0) = -5255.50760732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 12888
total energy-change (2. order) : 0.4945783E+01 (-0.1321488E+01)
number of electron 4283.9999439 magnetization
augmentation part 576.3478651 magnetization
Broyden mixing:
rms(total) = 0.28204E+01 rms(broyden)= 0.28184E+01
rms(prec ) = 0.32903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5124
2.4937 2.0971 1.9882 1.9882 1.4243 0.7916 0.7916 0.8725 0.8725 0.5337
0.5337 0.5493 0.5122 0.5122 0.4681 0.4681 0.2937 0.2937 0.2918 0.0967
0.0967 0.0639 0.2708 0.1941 0.1941 0.1423 0.1423 0.2467 0.2132 0.2132
0.2161 0.1799 0.1799 0.1912 0.1107 0.1121 0.1705 0.1355 0.1355 0.1506
0.1506 0.1395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217205.53781251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17606.80211240
PAW double counting = 573930.10151281 -570237.79101346
entropy T*S EENTRO = 0.13654036
eigenvalues EBANDS = -39561.38041231
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5250.52931189 eV
energy without entropy = -5250.66585225 energy(sigma->0) = -5250.57482535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 12880
total energy-change (2. order) : 0.5870934E+00 (-0.5609577E+00)
number of electron 4283.9999456 magnetization
augmentation part 576.7287786 magnetization
Broyden mixing:
rms(total) = 0.25923E+01 rms(broyden)= 0.25905E+01
rms(prec ) = 0.29201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5093
2.4926 1.9949 1.9949 2.0868 1.4245 0.8025 0.8025 0.8897 0.8897 0.5213
0.5213 0.5129 0.5129 0.5289 0.4613 0.4613 0.3784 0.3784 0.0496 0.2588
0.2588 0.1076 0.1076 0.2666 0.2442 0.2442 0.1847 0.1847 0.1112 0.1112
0.2199 0.2138 0.1030 0.1759 0.1759 0.1914 0.1705 0.1705 0.1287 0.1287
0.1502 0.1502 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217194.22424579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17607.42233465
PAW double counting = 573782.13258070 -570092.38446172
entropy T*S EENTRO = -0.09028884
eigenvalues EBANDS = -39569.93789835
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5249.94221854 eV
energy without entropy = -5249.85192969 energy(sigma->0) = -5249.91212226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 12744
total energy-change (2. order) : 0.9257964E+00 (-0.1417974E+00)
number of electron 4283.9999458 magnetization
augmentation part 576.7600933 magnetization
Broyden mixing:
rms(total) = 0.25263E+01 rms(broyden)= 0.25261E+01
rms(prec ) = 0.27516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5124
2.4924 1.9916 1.9916 2.0808 1.4185 0.8709 0.8709 0.7972 0.7972 0.6369
0.6369 0.5200 0.5200 0.4983 0.4983 0.4417 0.4417 0.4659 0.2784 0.2784
0.0560 0.1046 0.1046 0.2084 0.2084 0.2733 0.2733 0.1291 0.1291 0.2358
0.2358 0.1070 0.2146 0.1175 0.1820 0.1820 0.1922 0.1264 0.1364 0.1423
0.1578 0.1578 0.1664 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217186.74675404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17607.66947339
PAW double counting = 573508.52130192 -569818.97430195
entropy T*S EENTRO = -0.21483874
eigenvalues EBANDS = -39576.41106350
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5249.01642209 eV
energy without entropy = -5248.80158336 energy(sigma->0) = -5248.94480918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 13688
total energy-change (2. order) : 0.6320462E+00 (-0.8109296E-01)
number of electron 4283.9999455 magnetization
augmentation part 576.7710320 magnetization
Broyden mixing:
rms(total) = 0.24733E+01 rms(broyden)= 0.24731E+01
rms(prec ) = 0.26800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5296
2.4830 1.7807 1.7807 1.9398 1.8557 0.9086 0.7376 0.7376 0.7403 0.7403
0.5540 0.5540 0.4957 0.4957 0.5201 0.4031 0.4031 0.3118 0.3118 0.0576
0.1118 0.1118 0.2568 0.2303 0.2303 0.2381 0.1972 0.1972 0.2243 0.1162
0.1162 0.1909 0.1065 0.1620 0.1620 0.1647 0.1567 0.1266 0.1307 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217185.06433005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17607.81788781
PAW double counting = 573272.10204664 -569582.11513991
entropy T*S EENTRO = -0.23860435
eigenvalues EBANDS = -39578.02599685
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5248.38437590 eV
energy without entropy = -5248.14577154 energy(sigma->0) = -5248.30484111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 15944
total energy-change (2. order) : 0.1951201E+01 (-0.4402687E+00)
number of electron 4283.9999454 magnetization
augmentation part 576.9603908 magnetization
Broyden mixing:
rms(total) = 0.25650E+01 rms(broyden)= 0.25637E+01
rms(prec ) = 0.29008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5286
2.4853 1.9315 1.9315 1.7952 1.7952 0.9172 0.7638 0.7638 0.7517 0.7517
0.5788 0.5788 0.5010 0.5010 0.5419 0.3929 0.3929 0.3093 0.3093 0.3010
0.1253 0.1253 0.0573 0.2485 0.2485 0.2431 0.1060 0.1060 0.2212 0.1770
0.1770 0.1982 0.1982 0.1033 0.1611 0.1611 0.1645 0.1568 0.1292 0.1289
0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217174.96596273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.24445469
PAW double counting = 572651.43632713 -568964.20427481
entropy T*S EENTRO = -0.13011265
eigenvalues EBANDS = -39583.95336688
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5246.43317444 eV
energy without entropy = -5246.30306178 energy(sigma->0) = -5246.38980355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 12528
total energy-change (2. order) : 0.1523607E+01 (-0.5477346E+00)
number of electron 4283.9999451 magnetization
augmentation part 576.7919220 magnetization
Broyden mixing:
rms(total) = 0.21868E+01 rms(broyden)= 0.21855E+01
rms(prec ) = 0.23014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
2.4862 1.9798 1.9798 1.8160 1.8160 0.9063 0.8216 0.8216 0.7410 0.7410
0.5913 0.5913 0.5102 0.5102 0.5199 0.4181 0.4181 0.3326 0.3326 0.3147
0.0572 0.2396 0.2396 0.1267 0.1267 0.2445 0.2445 0.1072 0.1072 0.1041
0.1945 0.1945 0.2099 0.1272 0.1303 0.1634 0.1634 0.1782 0.1782 0.1409
0.1660 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217174.08542861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.36934135
PAW double counting = 572622.72486638 -568935.07803212
entropy T*S EENTRO = -0.21044877
eigenvalues EBANDS = -39583.76962633
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5244.90956729 eV
energy without entropy = -5244.69911851 energy(sigma->0) = -5244.83941770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 12768
total energy-change (2. order) : 0.5137791E+00 (-0.2501839E+00)
number of electron 4283.9999471 magnetization
augmentation part 577.3518866 magnetization
Broyden mixing:
rms(total) = 0.21841E+01 rms(broyden)= 0.21830E+01
rms(prec ) = 0.23292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
2.4861 1.9740 1.9740 1.8447 1.8447 0.9403 0.9403 0.9067 0.7113 0.7113
0.6064 0.6064 0.5026 0.5026 0.4977 0.4565 0.4565 0.3739 0.3739 0.2654
0.2654 0.2939 0.0572 0.1166 0.1166 0.2480 0.2480 0.1094 0.1094 0.1053
0.2019 0.2019 0.2098 0.1660 0.1660 0.1253 0.1309 0.1554 0.1554 0.1702
0.1702 0.1615 0.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217153.47696298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.42012112
PAW double counting = 572490.87485506 -568801.44180872
entropy T*S EENTRO = -0.25101813
eigenvalues EBANDS = -39605.66073536
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5244.39578819 eV
energy without entropy = -5244.14477006 energy(sigma->0) = -5244.31211548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 13488
total energy-change (2. order) : 0.9247873E+00 (-0.1558036E+00)
number of electron 4283.9999462 magnetization
augmentation part 576.9798979 magnetization
Broyden mixing:
rms(total) = 0.19190E+01 rms(broyden)= 0.19184E+01
rms(prec ) = 0.19992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5317
2.4882 1.9805 1.9805 1.8222 1.8222 1.0521 1.0521 0.8763 0.7119 0.7119
0.6444 0.6444 0.4918 0.4918 0.4977 0.4896 0.4896 0.3730 0.3730 0.2758
0.2758 0.3063 0.1165 0.1165 0.0575 0.2643 0.2643 0.1047 0.1047 0.2355
0.1047 0.2028 0.2028 0.2031 0.1664 0.1664 0.1803 0.1803 0.1307 0.1300
0.1424 0.1424 0.1623 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217161.16528588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.34543890
PAW double counting = 572548.17507834 -568858.03488641
entropy T*S EENTRO = -0.23309876
eigenvalues EBANDS = -39597.69800789
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5243.47100090 eV
energy without entropy = -5243.23790214 energy(sigma->0) = -5243.39330131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 13536
total energy-change (2. order) : 0.2740125E+00 (-0.5496056E-01)
number of electron 4283.9999465 magnetization
augmentation part 577.1492865 magnetization
Broyden mixing:
rms(total) = 0.18369E+01 rms(broyden)= 0.18368E+01
rms(prec ) = 0.19576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5204
2.4496 1.9477 1.7294 1.7294 1.1250 1.1250 0.8368 0.7344 0.7344 0.6400
0.6400 0.5620 0.5620 0.4762 0.4762 0.3878 0.3878 0.4011 0.3035 0.3035
0.2564 0.2564 0.2550 0.1214 0.1214 0.0650 0.2294 0.2055 0.2055 0.1109
0.1109 0.1064 0.1064 0.1733 0.1733 0.1401 0.1401 0.1587 0.1587 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217155.03854819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.31126822
PAW double counting = 572472.91455269 -568781.88298016
entropy T*S EENTRO = -0.25236150
eigenvalues EBANDS = -39604.38868023
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5243.19698835 eV
energy without entropy = -5242.94462685 energy(sigma->0) = -5243.11286785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 15240
total energy-change (2. order) : 0.7563033E+00 (-0.1726857E+00)
number of electron 4283.9999472 magnetization
augmentation part 577.8056106 magnetization
Broyden mixing:
rms(total) = 0.18594E+01 rms(broyden)= 0.18588E+01
rms(prec ) = 0.20527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5169
2.4496 1.9717 1.7074 1.7074 1.1399 1.1399 0.7358 0.7358 0.8165 0.6403
0.6403 0.5794 0.5794 0.4752 0.4752 0.4355 0.4355 0.3871 0.3181 0.3181
0.2586 0.2586 0.1227 0.1227 0.0634 0.2562 0.2562 0.1026 0.1026 0.2065
0.2065 0.2064 0.1730 0.1730 0.1082 0.1165 0.1400 0.1400 0.1701 0.1599
0.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217120.49096534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17607.99612602
PAW double counting = 572414.57830393 -568720.40798039
entropy T*S EENTRO = -0.19562842
eigenvalues EBANDS = -39641.06030165
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5242.44068503 eV
energy without entropy = -5242.24505661 energy(sigma->0) = -5242.37547555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 12728
total energy-change (2. order) : 0.5295025E+00 (-0.1511445E+00)
number of electron 4283.9999473 magnetization
augmentation part 577.4555837 magnetization
Broyden mixing:
rms(total) = 0.16772E+01 rms(broyden)= 0.16768E+01
rms(prec ) = 0.17719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
2.4490 2.0116 1.6932 1.6932 1.1452 1.1452 0.7387 0.7387 0.7239 0.7239
0.6403 0.6403 0.6211 0.6211 0.4890 0.4890 0.4604 0.3533 0.3533 0.2844
0.2844 0.3088 0.1251 0.1251 0.0625 0.2637 0.2637 0.2085 0.2085 0.1022
0.1022 0.2086 0.2086 0.1725 0.1725 0.1083 0.1166 0.1398 0.1398 0.1598
0.1598 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217129.51817558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17607.95009846
PAW double counting = 572322.17913928 -568627.75833213
entropy T*S EENTRO = -0.21125632
eigenvalues EBANDS = -39631.69241701
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5241.91118249 eV
energy without entropy = -5241.69992617 energy(sigma->0) = -5241.84076371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 12920
total energy-change (2. order) : 0.4283550E+00 (-0.7065072E-01)
number of electron 4283.9999473 magnetization
augmentation part 577.3172902 magnetization
Broyden mixing:
rms(total) = 0.15386E+01 rms(broyden)= 0.15383E+01
rms(prec ) = 0.16194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5200
2.4488 2.0706 1.6576 1.6576 1.1589 1.1589 0.7443 0.7443 0.7926 0.7926
0.6645 0.6645 0.6140 0.6140 0.5039 0.5039 0.4442 0.4442 0.3310 0.3310
0.3012 0.3012 0.1248 0.1248 0.0628 0.2172 0.2172 0.2334 0.2334 0.2364
0.2364 0.1009 0.1009 0.1749 0.1749 0.1084 0.1182 0.1880 0.1407 0.1407
0.1618 0.1618 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217131.42316662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17607.96987684
PAW double counting = 572116.94453476 -568422.01723913
entropy T*S EENTRO = -0.18684821
eigenvalues EBANDS = -39629.90974597
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5241.48282750 eV
energy without entropy = -5241.29597929 energy(sigma->0) = -5241.42054476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 13520
total energy-change (2. order) : 0.2752446E+00 (-0.3874498E-01)
number of electron 4283.9999474 magnetization
augmentation part 577.3123166 magnetization
Broyden mixing:
rms(total) = 0.14092E+01 rms(broyden)= 0.14090E+01
rms(prec ) = 0.14747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
2.4491 2.1883 1.6175 1.6175 1.2565 1.2565 1.0027 1.0027 0.7443 0.7443
0.7092 0.6437 0.6437 0.5014 0.5014 0.5317 0.5317 0.4244 0.3621 0.3621
0.3183 0.3183 0.2470 0.2470 0.1220 0.1220 0.0646 0.2551 0.2390 0.0994
0.0994 0.2121 0.2121 0.1064 0.2084 0.1750 0.1750 0.1199 0.1803 0.1407
0.1407 0.1601 0.1601 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217129.92918204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.07821026
PAW double counting = 571944.43442993 -568249.06470950
entropy T*S EENTRO = -0.18809407
eigenvalues EBANDS = -39631.67799834
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5241.20758294 eV
energy without entropy = -5241.01948887 energy(sigma->0) = -5241.14488491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 13840
total energy-change (2. order) : 0.3509935E+00 (-0.2539517E-01)
number of electron 4283.9999473 magnetization
augmentation part 577.2782812 magnetization
Broyden mixing:
rms(total) = 0.12582E+01 rms(broyden)= 0.12581E+01
rms(prec ) = 0.13096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
2.0963 1.5876 1.5876 1.3265 1.3265 1.0336 1.0336 0.7343 0.7343 0.8009
0.6737 0.6737 0.4649 0.4649 0.4681 0.4222 0.4222 0.3642 0.3642 0.2926
0.2926 0.2742 0.2742 0.0863 0.0863 0.2300 0.2300 0.2074 0.2074 0.1655
0.1655 0.0925 0.1031 0.1235 0.1235 0.1969 0.1653 0.1408 0.1509 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217130.10317712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.30667378
PAW double counting = 571682.65034965 -567986.43569133
entropy T*S EENTRO = -0.17652773
eigenvalues EBANDS = -39632.23797751
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5240.85658945 eV
energy without entropy = -5240.68006172 energy(sigma->0) = -5240.79774687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 16160
total energy-change (2. order) :-0.1922983E+00 (-0.5510022E+00)
number of electron 4283.9999484 magnetization
augmentation part 576.9807309 magnetization
Broyden mixing:
rms(total) = 0.14336E+01 rms(broyden)= 0.14314E+01
rms(prec ) = 0.18090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5054
2.0929 1.5513 1.5513 1.4318 1.4318 1.0343 1.0343 0.8171 0.7304 0.7304
0.6731 0.6731 0.4674 0.4674 0.4376 0.4376 0.4206 0.4206 0.3129 0.3129
0.2878 0.2878 0.2803 0.1066 0.1066 0.0773 0.2391 0.2391 0.0951 0.2028
0.2028 0.1136 0.1579 0.1579 0.1242 0.2060 0.1972 0.1407 0.1630 0.1508
0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217110.62162810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17609.00315837
PAW double counting = 571820.42769583 -568121.79566594
entropy T*S EENTRO = 0.01326005
eigenvalues EBANDS = -39655.21546881
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5241.04888779 eV
energy without entropy = -5241.06214784 energy(sigma->0) = -5241.05330781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 13544
total energy-change (2. order) : 0.2625284E+00 (-0.3233564E+00)
number of electron 4283.9999471 magnetization
augmentation part 576.2865294 magnetization
Broyden mixing:
rms(total) = 0.12452E+01 rms(broyden)= 0.12444E+01
rms(prec ) = 0.18531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
2.1261 1.5773 1.5773 1.4462 1.4462 1.0272 1.0272 0.8107 0.7514 0.7514
0.6751 0.6751 0.4588 0.4588 0.4656 0.4656 0.4098 0.4098 0.2733 0.2733
0.3002 0.3002 0.3153 0.3153 0.0519 0.1098 0.1098 0.2630 0.0933 0.2208
0.2208 0.2035 0.2035 0.1203 0.1203 0.1573 0.1573 0.2015 0.1436 0.1478
0.1541 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217128.09947578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.88793919
PAW double counting = 571713.63645567 -568015.87718646
entropy T*S EENTRO = -0.00126369
eigenvalues EBANDS = -39636.47258911
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5240.78635936 eV
energy without entropy = -5240.78509567 energy(sigma->0) = -5240.78593813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 12432
total energy-change (2. order) : 0.6563033E+00 (-0.1173933E+00)
number of electron 4283.9999479 magnetization
augmentation part 576.5896085 magnetization
Broyden mixing:
rms(total) = 0.10528E+01 rms(broyden)= 0.10525E+01
rms(prec ) = 0.14729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5053
2.1427 1.5781 1.5781 1.5167 1.5167 1.0258 1.0258 0.8073 0.7581 0.7581
0.6790 0.6790 0.4199 0.4199 0.4465 0.4465 0.4290 0.4194 0.4194 0.3530
0.3530 0.2905 0.2905 0.2839 0.2839 0.0828 0.0828 0.0979 0.0979 0.2261
0.2261 0.2089 0.2089 0.1798 0.1798 0.1139 0.1977 0.1510 0.1510 0.1342
0.1453 0.1568 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217111.42106670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.88204740
PAW double counting = 571420.34176109 -567720.84053707
entropy T*S EENTRO = -0.01077334
eigenvalues EBANDS = -39654.22124828
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5240.13005607 eV
energy without entropy = -5240.11928274 energy(sigma->0) = -5240.12646496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 13984
total energy-change (2. order) : 0.3130022E+00 (-0.4849840E-01)
number of electron 4283.9999478 magnetization
augmentation part 576.7620292 magnetization
Broyden mixing:
rms(total) = 0.94084E+00 rms(broyden)= 0.94066E+00
rms(prec ) = 0.12443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
2.1502 1.5395 1.5395 1.5615 1.5615 1.0258 1.0258 0.8332 0.7640 0.7640
0.6795 0.6795 0.5161 0.5161 0.4457 0.4457 0.4388 0.4388 0.4150 0.3276
0.3276 0.3330 0.2864 0.2864 0.2937 0.2443 0.2443 0.0672 0.0992 0.0992
0.1035 0.1542 0.1542 0.1941 0.1941 0.2174 0.2031 0.2031 0.1271 0.1271
0.1665 0.1665 0.1434 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217099.56377122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.65175082
PAW double counting = 571217.11704124 -567516.15745147
entropy T*S EENTRO = -0.05283050
eigenvalues EBANDS = -39666.95155358
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5239.81705389 eV
energy without entropy = -5239.76422339 energy(sigma->0) = -5239.79944372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 13264
total energy-change (2. order) : 0.2324074E+00 (-0.2960925E-01)
number of electron 4283.9999482 magnetization
augmentation part 576.8241252 magnetization
Broyden mixing:
rms(total) = 0.85362E+00 rms(broyden)= 0.85338E+00
rms(prec ) = 0.11014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4706
1.5817 1.5817 1.6008 1.6008 0.9214 0.9214 0.8059 0.8059 0.6590 0.6590
0.6016 0.6016 0.5312 0.4465 0.4465 0.3681 0.3681 0.2982 0.2982 0.0568
0.2683 0.2683 0.1380 0.1380 0.2725 0.0963 0.0963 0.2328 0.2328 0.1975
0.1975 0.2185 0.2015 0.1580 0.1580 0.1420 0.1462 0.1619 0.1638 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217094.56859632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.58256974
PAW double counting = 570971.31749186 -567269.32646609
entropy T*S EENTRO = -0.05563444
eigenvalues EBANDS = -39672.67377208
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5239.58464651 eV
energy without entropy = -5239.52901207 energy(sigma->0) = -5239.56610170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 13924
total energy-change (2. order) : 0.1370214E+00 (-0.5120877E-01)
number of electron 4283.9999485 magnetization
augmentation part 576.9995013 magnetization
Broyden mixing:
rms(total) = 0.78209E+00 rms(broyden)= 0.78158E+00
rms(prec ) = 0.98198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4756
1.6215 1.6215 1.5839 1.5839 0.9342 0.9342 0.7998 0.7998 0.7389 0.7389
0.6094 0.6094 0.6471 0.4497 0.4497 0.3654 0.3488 0.3488 0.2937 0.2937
0.0488 0.3251 0.1528 0.1528 0.2054 0.2054 0.2538 0.2538 0.0995 0.0995
0.2084 0.2084 0.2076 0.2038 0.1591 0.1591 0.1681 0.1681 0.1424 0.1459
0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217087.20400980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.31720425
PAW double counting = 570788.20100508 -567086.15339015
entropy T*S EENTRO = -0.08555556
eigenvalues EBANDS = -39679.66263972
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5239.44762509 eV
energy without entropy = -5239.36206953 energy(sigma->0) = -5239.41910657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 14104
total energy-change (2. order) : 0.1400175E+00 (-0.7338859E-01)
number of electron 4283.9999478 magnetization
augmentation part 577.1085760 magnetization
Broyden mixing:
rms(total) = 0.75705E+00 rms(broyden)= 0.75645E+00
rms(prec ) = 0.91825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4869
1.6130 1.6130 1.5680 1.5680 1.0183 1.0183 0.9367 0.9367 0.9655 0.7770
0.6048 0.6048 0.6025 0.4522 0.4522 0.4169 0.4169 0.3491 0.2940 0.2940
0.0467 0.1341 0.1341 0.2975 0.2753 0.2753 0.2315 0.2315 0.0968 0.0968
0.2387 0.1982 0.1982 0.2035 0.2035 0.1572 0.1572 0.1416 0.1458 0.1576
0.1576 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217080.82804630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.36837612
PAW double counting = 570626.78753053 -566923.86198860
entropy T*S EENTRO = -0.06092616
eigenvalues EBANDS = -39686.85231396
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5239.30760756 eV
energy without entropy = -5239.24668140 energy(sigma->0) = -5239.28729884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 13918
total energy-change (2. order) : 0.2532198E+00 (-0.2579262E-01)
number of electron 4283.9999487 magnetization
augmentation part 577.2702192 magnetization
Broyden mixing:
rms(total) = 0.59910E+00 rms(broyden)= 0.59877E+00
rms(prec ) = 0.65469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4947
1.6180 1.6180 1.5105 1.5105 1.1060 1.1060 1.0620 1.0620 0.9598 0.9598
0.6120 0.6120 0.4469 0.4469 0.4761 0.4761 0.4320 0.4320 0.2944 0.2944
0.0492 0.3131 0.2831 0.2831 0.2796 0.1303 0.1303 0.2270 0.2270 0.1028
0.1028 0.2293 0.2005 0.2005 0.1988 0.1988 0.1575 0.1575 0.1576 0.1576
0.1423 0.1469 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217073.49008806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.36918841
PAW double counting = 570454.54436832 -566750.74768238
entropy T*S EENTRO = -0.07536386
eigenvalues EBANDS = -39694.79457099
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5239.05438775 eV
energy without entropy = -5238.97902389 energy(sigma->0) = -5239.02926646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 13744
total energy-change (2. order) : 0.1155743E+00 (-0.2119430E-01)
number of electron 4283.9999484 magnetization
augmentation part 577.2292987 magnetization
Broyden mixing:
rms(total) = 0.49518E+00 rms(broyden)= 0.49494E+00
rms(prec ) = 0.54722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
1.6589 1.6589 1.5081 1.5081 1.2763 1.2763 1.0421 1.0421 0.9311 0.9311
0.6147 0.6147 0.5293 0.5293 0.4492 0.4492 0.4168 0.4168 0.3110 0.3110
0.0501 0.2987 0.2987 0.3018 0.2317 0.2317 0.1248 0.1248 0.2621 0.2621
0.1039 0.1039 0.2358 0.1965 0.1965 0.1993 0.1993 0.1572 0.1572 0.1558
0.1558 0.1435 0.1473 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217074.45917699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.40259740
PAW double counting = 570394.46492381 -566690.27046901
entropy T*S EENTRO = -0.07741340
eigenvalues EBANDS = -39694.13903608
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.93881345 eV
energy without entropy = -5238.86140005 energy(sigma->0) = -5238.91300899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 13534
total energy-change (2. order) : 0.5586751E-01 (-0.1204329E-01)
number of electron 4283.9999485 magnetization
augmentation part 577.2485056 magnetization
Broyden mixing:
rms(total) = 0.42825E+00 rms(broyden)= 0.42809E+00
rms(prec ) = 0.47329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4704
1.6763 1.6763 1.3535 1.3535 0.9472 0.9472 0.9632 0.9632 0.6831 0.6831
0.6038 0.6038 0.4592 0.4592 0.4238 0.4238 0.0472 0.3114 0.3114 0.3075
0.2502 0.2502 0.1553 0.1553 0.2636 0.1068 0.1435 0.1435 0.2147 0.2147
0.2081 0.2081 0.1838 0.1838 0.1342 0.1437 0.1573 0.1573 0.1569 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217073.46874915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.40412126
PAW double counting = 570358.67716658 -566654.23400129
entropy T*S EENTRO = -0.07336074
eigenvalues EBANDS = -39695.32788342
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.88294594 eV
energy without entropy = -5238.80958521 energy(sigma->0) = -5238.85849236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 14104
total energy-change (2. order) : 0.1551757E-01 (-0.1296989E-01)
number of electron 4283.9999489 magnetization
augmentation part 577.4094930 magnetization
Broyden mixing:
rms(total) = 0.41713E+00 rms(broyden)= 0.41692E+00
rms(prec ) = 0.44166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4802
1.6177 1.6177 1.5637 1.5637 0.9119 0.9119 0.8277 0.8277 0.8535 0.8535
0.6995 0.6995 0.4865 0.4865 0.4555 0.4555 0.3375 0.3375 0.0473 0.2892
0.2892 0.2484 0.2484 0.1364 0.1364 0.2637 0.1136 0.1136 0.1512 0.1512
0.2095 0.2095 0.2147 0.1819 0.1819 0.2015 0.1903 0.1596 0.1494 0.1494
0.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217068.98335929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.42427950
PAW double counting = 570393.13593985 -566687.91282893
entropy T*S EENTRO = -0.09965754
eigenvalues EBANDS = -39700.57156278
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.86742837 eV
energy without entropy = -5238.76777084 energy(sigma->0) = -5238.83420919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 13488
total energy-change (2. order) : 0.2758476E-01 (-0.1229224E-01)
number of electron 4283.9999485 magnetization
augmentation part 577.2683929 magnetization
Broyden mixing:
rms(total) = 0.36788E+00 rms(broyden)= 0.36765E+00
rms(prec ) = 0.39762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
1.6380 1.6380 1.6650 1.6650 1.0380 1.0380 0.8595 0.8595 0.8748 0.8748
0.6498 0.6498 0.6087 0.6087 0.4362 0.4362 0.3648 0.3344 0.3344 0.0481
0.2984 0.2607 0.2607 0.1350 0.1350 0.2717 0.1050 0.1201 0.1427 0.1427
0.2126 0.2126 0.1871 0.1871 0.2181 0.2095 0.2030 0.1601 0.1441 0.1441
0.1436 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217073.22373433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.49813893
PAW double counting = 570339.43852127 -566633.65436492
entropy T*S EENTRO = -0.07613027
eigenvalues EBANDS = -39696.96203512
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.83984361 eV
energy without entropy = -5238.76371334 energy(sigma->0) = -5238.81446686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 13608
total energy-change (2. order) : 0.2437982E-01 (-0.7095159E-02)
number of electron 4283.9999486 magnetization
augmentation part 577.4068290 magnetization
Broyden mixing:
rms(total) = 0.31940E+00 rms(broyden)= 0.31928E+00
rms(prec ) = 0.32496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5048
1.9445 1.7186 1.7186 1.3640 1.3043 1.3043 0.8483 0.8483 0.8918 0.8918
0.6479 0.6479 0.5867 0.5867 0.4532 0.4532 0.4062 0.3406 0.3406 0.0482
0.3032 0.2612 0.2612 0.1371 0.1371 0.2715 0.2715 0.1060 0.1126 0.1442
0.1442 0.2138 0.2138 0.1472 0.1472 0.1425 0.1588 0.1887 0.1887 0.1767
0.2186 0.2074 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217069.33382142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.49073635
PAW double counting = 570317.32605634 -566611.07689735
entropy T*S EENTRO = -0.09635543
eigenvalues EBANDS = -39701.26494310
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.81546379 eV
energy without entropy = -5238.71910836 energy(sigma->0) = -5238.78334531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 13472
total energy-change (2. order) : 0.6762666E-03 (-0.3512164E-02)
number of electron 4283.9999486 magnetization
augmentation part 577.3520619 magnetization
Broyden mixing:
rms(total) = 0.30535E+00 rms(broyden)= 0.30527E+00
rms(prec ) = 0.31922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5115
2.0462 1.7304 1.7304 1.4142 1.4142 1.2976 0.8647 0.8647 0.8725 0.8725
0.7497 0.6583 0.6583 0.5218 0.5218 0.4436 0.4436 0.3559 0.3559 0.3457
0.0466 0.2630 0.2630 0.1310 0.1310 0.2815 0.2815 0.1039 0.1150 0.1442
0.1442 0.1453 0.1453 0.1425 0.1592 0.2156 0.2156 0.2269 0.2269 0.1775
0.1950 0.1950 0.1980 0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217070.98701215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.50941537
PAW double counting = 570325.87065609 -566619.29408336
entropy T*S EENTRO = -0.08944604
eigenvalues EBANDS = -39699.96407825
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.81478752 eV
energy without entropy = -5238.72534149 energy(sigma->0) = -5238.78497218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 13384
total energy-change (2. order) : 0.1210028E-01 (-0.1775858E-02)
number of electron 4283.9999486 magnetization
augmentation part 577.3814035 magnetization
Broyden mixing:
rms(total) = 0.27596E+00 rms(broyden)= 0.27591E+00
rms(prec ) = 0.27866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
2.1663 1.8009 1.8009 1.3603 1.3603 0.8417 0.8417 0.8186 0.8186 0.6324
0.6324 0.5223 0.5223 0.4575 0.4575 0.0441 0.3438 0.3438 0.1309 0.1309
0.2472 0.2472 0.2748 0.2748 0.2756 0.1822 0.1822 0.1026 0.1076 0.2466
0.2118 0.2118 0.1382 0.1799 0.1799 0.1542 0.1657 0.1657 0.2245 0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217070.13615572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.50221738
PAW double counting = 570318.55246051 -566611.82234564
entropy T*S EENTRO = -0.09283673
eigenvalues EBANDS = -39700.94578786
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.80268724 eV
energy without entropy = -5238.70985051 energy(sigma->0) = -5238.77174166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 13792
total energy-change (2. order) :-0.1101585E-03 (-0.1595043E-02)
number of electron 4283.9999486 magnetization
augmentation part 577.4396970 magnetization
Broyden mixing:
rms(total) = 0.26440E+00 rms(broyden)= 0.26436E+00
rms(prec ) = 0.27035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4978
2.1597 1.8217 1.8217 1.3584 1.3584 0.8412 0.8412 0.8187 0.8187 0.6501
0.6501 0.5529 0.5529 0.4713 0.4713 0.3403 0.3403 0.0441 0.2977 0.2977
0.1242 0.1242 0.2479 0.2479 0.2805 0.1042 0.1042 0.2575 0.1794 0.1794
0.2280 0.2280 0.1353 0.1863 0.1863 0.1523 0.1640 0.1640 0.2244 0.1859
0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217068.37770777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.49578071
PAW double counting = 570307.07556305 -566600.09367581
entropy T*S EENTRO = -0.10020837
eigenvalues EBANDS = -39702.94231004
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.80279740 eV
energy without entropy = -5238.70258903 energy(sigma->0) = -5238.76939461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) : 0.4171413E-02 (-0.5955532E-03)
number of electron 4283.9999486 magnetization
augmentation part 577.4212433 magnetization
Broyden mixing:
rms(total) = 0.25367E+00 rms(broyden)= 0.25364E+00
rms(prec ) = 0.25866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5034
1.9758 1.9758 1.8421 1.4061 1.4061 0.8590 0.8590 0.8386 0.8386 0.7242
0.7242 0.5868 0.5868 0.4745 0.4745 0.0441 0.3627 0.3408 0.3408 0.3313
0.1803 0.1803 0.2553 0.2553 0.2649 0.2649 0.1391 0.1391 0.1024 0.1075
0.2562 0.1378 0.1826 0.1826 0.1524 0.1639 0.1639 0.1734 0.2277 0.2059
0.2059 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217068.82886356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.49846465
PAW double counting = 570307.04331825 -566600.04075746
entropy T*S EENTRO = -0.09667659
eigenvalues EBANDS = -39702.51387210
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.79862599 eV
energy without entropy = -5238.70194939 energy(sigma->0) = -5238.76640046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 13592
total energy-change (2. order) : 0.1877438E-02 (-0.4126975E-03)
number of electron 4283.9999486 magnetization
augmentation part 577.4364637 magnetization
Broyden mixing:
rms(total) = 0.24128E+00 rms(broyden)= 0.24127E+00
rms(prec ) = 0.24647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5125
2.1488 2.1488 1.5305 1.4125 1.4125 0.8532 0.8532 0.8889 0.8889 0.8286
0.8286 0.6483 0.6483 0.4920 0.4920 0.4899 0.3619 0.3412 0.3412 0.0441
0.1958 0.1958 0.2696 0.2696 0.2493 0.2493 0.1300 0.1300 0.0991 0.1013
0.2599 0.2490 0.1326 0.1778 0.1778 0.1526 0.1635 0.1635 0.1772 0.2110
0.2110 0.2185 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217068.52832772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.50024577
PAW double counting = 570307.36598195 -566600.25502529
entropy T*S EENTRO = -0.10113485
eigenvalues EBANDS = -39702.91824922
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.79674855 eV
energy without entropy = -5238.69561370 energy(sigma->0) = -5238.76303693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) : 0.4311496E-02 (-0.4640926E-03)
number of electron 4283.9999486 magnetization
augmentation part 577.4121479 magnetization
Broyden mixing:
rms(total) = 0.22439E+00 rms(broyden)= 0.22438E+00
rms(prec ) = 0.22847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5241
2.1377 2.1377 1.7118 1.4538 1.4538 1.1211 1.1211 0.8325 0.8325 0.8199
0.8199 0.6518 0.6518 0.4992 0.4992 0.4835 0.4185 0.3481 0.3481 0.0440
0.2839 0.2839 0.2632 0.2632 0.1823 0.1823 0.2825 0.1319 0.1319 0.1023
0.1023 0.2456 0.2456 0.2155 0.2155 0.1360 0.2014 0.2014 0.1791 0.1791
0.1494 0.1660 0.1660 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217069.23749213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.51544691
PAW double counting = 570302.19505242 -566594.93256562
entropy T*S EENTRO = -0.09438400
eigenvalues EBANDS = -39702.37825545
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.79243705 eV
energy without entropy = -5238.69805305 energy(sigma->0) = -5238.76097572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 13376
total energy-change (2. order) : 0.1834532E-02 (-0.3288142E-03)
number of electron 4283.9999487 magnetization
augmentation part 577.4391972 magnetization
Broyden mixing:
rms(total) = 0.20898E+00 rms(broyden)= 0.20897E+00
rms(prec ) = 0.21481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
2.1211 1.7649 1.5773 1.5773 1.1997 1.1997 0.7598 0.7598 0.7063 0.7063
0.6601 0.6265 0.6265 0.5657 0.3972 0.3715 0.3715 0.3530 0.0747 0.0747
0.2750 0.2750 0.1109 0.2698 0.2520 0.2520 0.2548 0.1335 0.2099 0.2099
0.1467 0.1563 0.1711 0.1711 0.1903 0.1903 0.1860 0.2123 0.2123 0.2201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217068.60721252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.52175593
PAW double counting = 570296.81370007 -566589.36395528
entropy T*S EENTRO = -0.09848913
eigenvalues EBANDS = -39703.19616241
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.79060252 eV
energy without entropy = -5238.69211339 energy(sigma->0) = -5238.75777281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 12816
total energy-change (2. order) :-0.4372606E-02 (-0.9062328E-02)
number of electron 4283.9999489 magnetization
augmentation part 577.4942553 magnetization
Broyden mixing:
rms(total) = 0.15731E+00 rms(broyden)= 0.15707E+00
rms(prec ) = 0.22686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
2.0411 1.8219 1.7358 1.7358 1.2106 1.2106 0.7663 0.7663 0.7083 0.7083
0.6592 0.6592 0.6337 0.5792 0.3951 0.3951 0.0371 0.3670 0.3670 0.2739
0.2739 0.1042 0.1042 0.2849 0.2744 0.2408 0.2408 0.2515 0.1330 0.1382
0.2368 0.1990 0.1990 0.1531 0.1907 0.1907 0.2134 0.2053 0.1904 0.1625
0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217067.73349495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.62472794
PAW double counting = 570166.03054529 -566456.52060515
entropy T*S EENTRO = -0.09629797
eigenvalues EBANDS = -39706.23961110
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.79497513 eV
energy without entropy = -5238.69867716 energy(sigma->0) = -5238.76287580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 12624
total energy-change (2. order) : 0.1494341E-01 (-0.3150528E-02)
number of electron 4283.9999487 magnetization
augmentation part 577.4571905 magnetization
Broyden mixing:
rms(total) = 0.94367E-01 rms(broyden)= 0.94223E-01
rms(prec ) = 0.13058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5203
1.7747 1.7747 2.0252 1.8556 1.2642 1.2642 0.7401 0.7401 0.7185 0.7185
0.7280 0.6450 0.6450 0.5125 0.4846 0.4072 0.3854 0.3854 0.0660 0.0969
0.0969 0.2771 0.2771 0.3006 0.2335 0.2335 0.1326 0.2736 0.1491 0.2473
0.2473 0.1576 0.1757 0.1757 0.1708 0.1919 0.1919 0.2095 0.2095 0.2362
0.2126 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217068.88636320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.64815033
PAW double counting = 570174.51715314 -566465.09432160
entropy T*S EENTRO = -0.09113961
eigenvalues EBANDS = -39705.01327159
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.78003172 eV
energy without entropy = -5238.68889211 energy(sigma->0) = -5238.74965185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 13200
total energy-change (2. order) : 0.6193881E-03 (-0.1595289E-02)
number of electron 4283.9999487 magnetization
augmentation part 577.4110365 magnetization
Broyden mixing:
rms(total) = 0.89333E-01 rms(broyden)= 0.89240E-01
rms(prec ) = 0.12317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5217
1.7797 1.7797 2.0248 1.8595 1.2427 1.2427 0.7355 0.7355 0.7528 0.7528
0.7028 0.7028 0.6194 0.6194 0.5406 0.4133 0.4133 0.3903 0.0609 0.3108
0.3108 0.1073 0.1073 0.3011 0.2563 0.2563 0.2809 0.2622 0.2622 0.1315
0.1480 0.1480 0.2361 0.2337 0.1605 0.2034 0.2034 0.2160 0.1715 0.1825
0.1907 0.1907 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217070.78652707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.66788487
PAW double counting = 570195.22715435 -566485.84754045
entropy T*S EENTRO = -0.08470512
eigenvalues EBANDS = -39703.09543973
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77941233 eV
energy without entropy = -5238.69470721 energy(sigma->0) = -5238.75117729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 12782
total energy-change (2. order) : 0.2442424E-02 (-0.7395077E-03)
number of electron 4283.9999488 magnetization
augmentation part 577.4464976 magnetization
Broyden mixing:
rms(total) = 0.68864E-01 rms(broyden)= 0.68801E-01
rms(prec ) = 0.97712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
2.0159 1.9523 1.8012 1.8012 1.3416 1.3416 0.9253 0.9253 0.7688 0.7688
0.7538 0.7538 0.6405 0.6405 0.5254 0.5254 0.4158 0.4158 0.3903 0.0654
0.0903 0.0903 0.3173 0.2612 0.2612 0.2816 0.2816 0.2615 0.2615 0.1341
0.1494 0.1494 0.2359 0.2359 0.2079 0.2079 0.1612 0.1742 0.1742 0.1904
0.1904 0.1969 0.2149 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217070.14508081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.66217543
PAW double counting = 570204.88251265 -566495.56943354
entropy T*S EENTRO = -0.09138135
eigenvalues EBANDS = -39703.65552311
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77696991 eV
energy without entropy = -5238.68558856 energy(sigma->0) = -5238.74650946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 14240
total energy-change (2. order) : 0.2861625E-02 (-0.6768500E-03)
number of electron 4283.9999487 magnetization
augmentation part 577.3994917 magnetization
Broyden mixing:
rms(total) = 0.36954E-01 rms(broyden)= 0.36850E-01
rms(prec ) = 0.48013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
1.7872 1.5910 1.5910 1.6234 1.4018 1.0544 1.0544 0.9028 0.9028 0.7196
0.7196 0.5917 0.5917 0.5912 0.5912 0.4307 0.4307 0.4028 0.0652 0.3331
0.1042 0.1042 0.2627 0.2627 0.2973 0.2499 0.2499 0.2428 0.2428 0.2456
0.1483 0.2240 0.1551 0.1594 0.1723 0.1723 0.1902 0.1902 0.2058 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.83454449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.66965826
PAW double counting = 570227.16695977 -566517.97789806
entropy T*S EENTRO = -0.08680586
eigenvalues EBANDS = -39701.85123872
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77410828 eV
energy without entropy = -5238.68730242 energy(sigma->0) = -5238.74517300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 14340
total energy-change (2. order) :-0.4527025E-03 (-0.7711478E-03)
number of electron 4283.9999487 magnetization
augmentation part 577.4364916 magnetization
Broyden mixing:
rms(total) = 0.38437E-01 rms(broyden)= 0.38282E-01
rms(prec ) = 0.47089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5375
1.5687 1.5687 1.6849 1.6849 1.6099 1.1036 1.1036 0.8992 0.8992 0.7205
0.7205 0.6456 0.6456 0.5525 0.5525 0.4306 0.4306 0.4434 0.0650 0.3490
0.1059 0.1059 0.2659 0.2659 0.2972 0.2737 0.2526 0.2526 0.2446 0.2446
0.2352 0.1489 0.1536 0.1581 0.1724 0.1724 0.1907 0.1907 0.2156 0.2068
0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217070.61645709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.65897229
PAW double counting = 570226.12652635 -566516.83394922
entropy T*S EENTRO = -0.09482427
eigenvalues EBANDS = -39703.15458986
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77456098 eV
energy without entropy = -5238.67973671 energy(sigma->0) = -5238.74295289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 13504
total energy-change (2. order) : 0.1177480E-02 (-0.3714702E-03)
number of electron 4283.9999487 magnetization
augmentation part 577.4164714 magnetization
Broyden mixing:
rms(total) = 0.20908E-01 rms(broyden)= 0.20797E-01
rms(prec ) = 0.22568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5482
1.8714 1.8714 1.8541 1.5381 1.5381 1.0831 1.0831 0.9334 0.9334 0.7525
0.7525 0.6660 0.6660 0.5411 0.5411 0.4694 0.4220 0.4220 0.0650 0.3564
0.3461 0.1063 0.1063 0.2609 0.2609 0.2961 0.2548 0.2548 0.2498 0.2498
0.1440 0.2363 0.2363 0.1558 0.1582 0.1716 0.1716 0.1890 0.1890 0.2119
0.2119 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.29450247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.66873366
PAW double counting = 570224.35933882 -566515.10028490
entropy T*S EENTRO = -0.08932379
eigenvalues EBANDS = -39702.45710565
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77338350 eV
energy without entropy = -5238.68405972 energy(sigma->0) = -5238.74360891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 12640
total energy-change (2. order) : 0.1179681E-03 (-0.1129633E-03)
number of electron 4283.9999487 magnetization
augmentation part 577.4233465 magnetization
Broyden mixing:
rms(total) = 0.17105E-01 rms(broyden)= 0.17058E-01
rms(prec ) = 0.21737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5532
1.9388 1.9388 1.8462 1.5678 1.5678 1.0890 1.0890 0.9588 0.9588 0.7753
0.7753 0.6687 0.6687 0.5647 0.5647 0.4488 0.4488 0.4572 0.4572 0.0614
0.1045 0.1045 0.3462 0.2656 0.2656 0.2920 0.2920 0.2473 0.2473 0.2576
0.2576 0.1494 0.1494 0.1597 0.1713 0.1713 0.2407 0.1910 0.1910 0.1986
0.2138 0.2138 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.26690741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67543065
PAW double counting = 570218.78426281 -566509.50042235
entropy T*S EENTRO = -0.09197900
eigenvalues EBANDS = -39702.51341105
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77326554 eV
energy without entropy = -5238.68128653 energy(sigma->0) = -5238.74260587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 12512
total energy-change (2. order) : 0.4214671E-04 (-0.5245430E-04)
number of electron 4283.9999487 magnetization
augmentation part 577.4210682 magnetization
Broyden mixing:
rms(total) = 0.15626E-01 rms(broyden)= 0.15606E-01
rms(prec ) = 0.19807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
1.9969 1.9969 1.7627 1.5834 1.5834 1.0778 1.0778 1.0369 1.0369 0.7895
0.7895 0.7345 0.7345 0.5463 0.5463 0.5297 0.5297 0.4432 0.4432 0.0603
0.3473 0.1038 0.1038 0.2726 0.2726 0.3011 0.3011 0.2793 0.2432 0.2432
0.2499 0.2499 0.1494 0.1494 0.1589 0.1679 0.1679 0.1893 0.1893 0.2335
0.2233 0.2002 0.2113 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.38249619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67791633
PAW double counting = 570215.92329144 -566506.63483422
entropy T*S EENTRO = -0.09161491
eigenvalues EBANDS = -39702.40524666
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77322339 eV
energy without entropy = -5238.68160848 energy(sigma->0) = -5238.74268509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 11496
total energy-change (2. order) : 0.9362859E-04 (-0.2967031E-04)
number of electron 4283.9999487 magnetization
augmentation part 577.4203634 magnetization
Broyden mixing:
rms(total) = 0.11186E-01 rms(broyden)= 0.11163E-01
rms(prec ) = 0.14550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5319
1.9869 1.9869 1.4719 1.3405 1.3405 1.0551 1.0551 0.7814 0.7814 0.7457
0.6071 0.6071 0.6015 0.6015 0.0570 0.4418 0.4418 0.4325 0.3983 0.3983
0.1110 0.1110 0.3103 0.2797 0.2797 0.1576 0.1576 0.1662 0.1662 0.2356
0.2356 0.2477 0.1886 0.2023 0.2023 0.2187 0.2187 0.2253 0.2253 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.42915635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67883906
PAW double counting = 570213.39601080 -566504.10084352
entropy T*S EENTRO = -0.09141820
eigenvalues EBANDS = -39702.36632238
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77312976 eV
energy without entropy = -5238.68171156 energy(sigma->0) = -5238.74265703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 11856
total energy-change (2. order) :-0.1012988E-05 (-0.4744853E-04)
number of electron 4283.9999487 magnetization
augmentation part 577.4129096 magnetization
Broyden mixing:
rms(total) = 0.10648E-01 rms(broyden)= 0.10615E-01
rms(prec ) = 0.13527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5356
2.2217 1.9232 1.4017 1.4017 1.1509 1.1509 1.1598 0.9052 0.7786 0.7786
0.6170 0.6170 0.6055 0.6055 0.4539 0.4539 0.4210 0.4210 0.4064 0.0567
0.3235 0.3126 0.1094 0.1094 0.2800 0.2800 0.2451 0.2451 0.1494 0.1569
0.1625 0.1691 0.1805 0.1805 0.2125 0.2125 0.2282 0.2282 0.2245 0.2144
0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.67304405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67963084
PAW double counting = 570214.00922058 -566504.72340954
entropy T*S EENTRO = -0.09106106
eigenvalues EBANDS = -39702.11422836
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77313077 eV
energy without entropy = -5238.68206971 energy(sigma->0) = -5238.74277708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) : 0.7833098E-04 (-0.2122138E-04)
number of electron 4283.9999487 magnetization
augmentation part 577.4142875 magnetization
Broyden mixing:
rms(total) = 0.57345E-02 rms(broyden)= 0.56964E-02
rms(prec ) = 0.65298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
2.1811 1.9927 1.5663 1.5663 1.1989 1.1989 0.9555 0.9555 0.7800 0.7800
0.6106 0.6106 0.6567 0.6004 0.6004 0.4428 0.4428 0.4247 0.4247 0.0558
0.3542 0.0968 0.1115 0.3109 0.3039 0.2781 0.2781 0.1479 0.2447 0.2447
0.1577 0.1631 0.1687 0.1813 0.1813 0.2122 0.2122 0.2285 0.2285 0.2247
0.2105 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.61045505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67741328
PAW double counting = 570214.11864318 -566504.82805274
entropy T*S EENTRO = -0.09025610
eigenvalues EBANDS = -39702.18010583
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77305244 eV
energy without entropy = -5238.68279634 energy(sigma->0) = -5238.74296708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 9632
total energy-change (2. order) :-0.6063143E-05 (-0.1149130E-04)
number of electron 4283.9999487 magnetization
augmentation part 577.4177525 magnetization
Broyden mixing:
rms(total) = 0.52100E-02 rms(broyden)= 0.51942E-02
rms(prec ) = 0.74186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5472
2.3428 1.9208 1.5997 1.5997 1.2434 1.2434 0.9695 0.9695 0.7905 0.7905
0.7768 0.6141 0.6141 0.6006 0.6006 0.4533 0.4533 0.4250 0.4250 0.3912
0.0571 0.3350 0.0990 0.1062 0.3082 0.2781 0.2781 0.1454 0.2487 0.2487
0.1599 0.1621 0.1671 0.1804 0.1804 0.2126 0.2126 0.2317 0.2317 0.2038
0.2247 0.2162 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.46274531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67448949
PAW double counting = 570213.93259485 -566504.63720945
entropy T*S EENTRO = -0.09093812
eigenvalues EBANDS = -39702.32901078
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77305851 eV
energy without entropy = -5238.68212039 energy(sigma->0) = -5238.74274580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 6960
total energy-change (2. order) : 0.1855538E-04 (-0.9905505E-05)
number of electron 4283.9999487 magnetization
augmentation part 577.4120628 magnetization
Broyden mixing:
rms(total) = 0.35832E-02 rms(broyden)= 0.35679E-02
rms(prec ) = 0.47445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
2.3319 1.9331 1.7388 1.7388 1.2081 1.2081 0.9681 0.9681 0.8866 0.8201
0.8201 0.6110 0.6110 0.6427 0.6427 0.4718 0.4718 0.4218 0.4218 0.4226
0.0397 0.3777 0.3274 0.1115 0.1115 0.3080 0.2750 0.2750 0.1454 0.2497
0.2497 0.1582 0.1610 0.1665 0.1799 0.1799 0.2131 0.2131 0.2274 0.2274
0.2226 0.2226 0.2037 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.61650784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67418886
PAW double counting = 570212.91365128 -566503.61325267
entropy T*S EENTRO = -0.08999454
eigenvalues EBANDS = -39702.18088587
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77303995 eV
energy without entropy = -5238.68304541 energy(sigma->0) = -5238.74304177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 5960
total energy-change (2. order) : 0.7315713E-05 (-0.2089570E-05)
number of electron 4283.9999487 magnetization
augmentation part 577.4120628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 19566.97084572
Ewald energy TEWEN = -172609.06810723
-Hartree energ DENC = -217071.60407057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17608.67437902
PAW double counting = 570211.43430423 -566502.12992321
entropy T*S EENTRO = -0.09024903
eigenvalues EBANDS = -39702.19723390
atomic energy EATOM = 383259.23702233
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5238.77303263 eV
energy without entropy = -5238.68278361 energy(sigma->0) = -5238.74294963
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1707 1.0406 1.0638 0.7215 1.0397 0.7089
(the norm of the test charge is 1.0000)
1 -35.0258 2 -36.2932 3 -34.5746 4 -34.5721 5 -34.5727
6 -34.5643 7 -35.0353 8 -36.4099 9 -34.5786 10 -34.5720
11 -34.5727 12 -34.5639 13 -35.0213 14 -36.3903 15 -34.5821
16 -34.5716 17 -34.5726 18 -34.5649 19 -35.0209 20 -36.5056
21 -34.5848 22 -34.5717 23 -34.5726 24 -34.5652 25 -35.0152
26 -36.4071 27 -34.5825 28 -34.5721 29 -34.5728 30 -34.5644
31 -35.0295 32 -36.4804 33 -34.5841 34 -34.5720 35 -34.5728
36 -34.5643 37 -72.4806 38 -72.6895 39 -71.8364 40 -71.8393
41 -71.8406 42 -71.8218 43 -72.4752 44 -72.6280 45 -71.8372
46 -71.8394 47 -71.8406 48 -71.8220 49 -72.4695 50 -72.6809
51 -71.8404 52 -71.8391 53 -71.8405 54 -71.8225 55 -72.4583
56 -72.5951 57 -71.8403 58 -71.8390 59 -71.8405 60 -71.8225
61 -72.4617 62 -72.6771 63 -71.8372 64 -71.8392 65 -71.8405
66 -71.8227 67 -72.4493 68 -72.6063 69 -71.8376 70 -71.8394
71 -71.8406 72 -71.8228 73 -77.9733 74 -77.9378 75 -76.1489
76 -76.3299 77 -75.9320 78 -76.0524 79 -75.9351 80 -76.0588
81 -75.9342 82 -76.0565 83 -75.9289 84 -76.0750 85 -77.9640
86 -77.9521 87 -76.1270 88 -76.3426 89 -75.9317 90 -76.0524
91 -75.9352 92 -76.0588 93 -75.9344 94 -76.0565 95 -75.9305
96 -76.0754 97 -78.0107 98 -77.8111 99 -76.1587 100 -76.3639
101 -75.9325 102 -76.0534 103 -75.9350 104 -76.0585 105 -75.9341
106 -76.0566 107 -75.9282 108 -76.0775 109 -77.8945 110 -77.8192
111 -76.1514 112 -76.3817 113 -75.9321 114 -76.0531 115 -75.9350
116 -76.0585 117 -75.9338 118 -76.0566 119 -75.9285 120 -76.0782
121 -77.9528 122 -77.8692 123 -76.1532 124 -76.3701 125 -75.9319
126 -76.0531 127 -75.9350 128 -76.0586 129 -75.9342 130 -76.0566
131 -75.9248 132 -76.0754 133 -77.8172 134 -77.8486 135 -76.1377
136 -76.3874 137 -75.9320 138 -76.0527 139 -75.9350 140 -76.0588
141 -75.9342 142 -76.0567 143 -75.9244 144 -76.0755 145 -67.7695
146 -67.1812 147 -69.1451 148 -69.1033 149 -68.2391 150 -67.4338
151 -69.2527 152 -69.8135 153 -67.9289 154 -67.9184 155 -67.6860
156 -67.5320 157 -68.0574 158 -68.6179 159 -68.1804 160 -67.6897
161 -67.2948 162 -67.3223 163 -67.5355 164 -67.6019 165 -67.3644
166 -67.2684 167 -67.5794 168 -67.6932 169 -67.3266 170 -67.3711
171 -67.5481 172 -67.5940 173 -67.3639 174 -67.2467 175 -67.5793
176 -67.6941 177 -67.3226 178 -67.3753 179 -67.5521 180 -67.5905
181 -67.3645 182 -67.2496 183 -67.5786 184 -67.6988 185 -67.2969
186 -67.3865 187 -67.4767 188 -67.5373 189 -67.3597 190 -67.2356
191 -67.5656 192 -67.6374 193 -67.8106 194 -67.1863 195 -69.1790
196 -69.2728 197 -68.1903 198 -67.4330 199 -69.2754 200 -69.7532
201 -68.0324 202 -67.8738 203 -67.6709 204 -67.5402 205 -67.9817
206 -68.6181 207 -68.3139 208 -67.6885 209 -67.2924 210 -67.3177
211 -67.5355 212 -67.6020 213 -67.3643 214 -67.2793 215 -67.5806
216 -67.6928 217 -67.3263 218 -67.3720 219 -67.5481 220 -67.5938
221 -67.3639 222 -67.2467 223 -67.5795 224 -67.6943 225 -67.3225
226 -67.3757 227 -67.5522 228 -67.5900 229 -67.3645 230 -67.2496
231 -67.5789 232 -67.6989 233 -67.2960 234 -67.3874 235 -67.4786
236 -67.5399 237 -67.3601 238 -67.2355 239 -67.5642 240 -67.6379
241 -67.7765 242 -67.1966 243 -69.1352 244 -69.0019 245 -68.1710
246 -67.4353 247 -69.2513 248 -69.6315 249 -68.0217 250 -67.9464
251 -67.6800 252 -67.5435 253 -68.1716 254 -68.7314 255 -68.2088
256 -67.6968 257 -67.2934 258 -67.3319 259 -67.5367 260 -67.6002
261 -67.3659 262 -67.2782 263 -67.5816 264 -67.6931 265 -67.3262
266 -67.3704 267 -67.5482 268 -67.5941 269 -67.3638 270 -67.2464
271 -67.5796 272 -67.6939 273 -67.3224 274 -67.3755 275 -67.5515
276 -67.5899 277 -67.3642 278 -67.2494 279 -67.5790 280 -67.6991
281 -67.2975 282 -67.3864 283 -67.4822 284 -67.5460 285 -67.3610
286 -67.2365 287 -67.5663 288 -67.6389 289 -67.7340 290 -67.2065
291 -69.1031 292 -69.0455 293 -68.1254 294 -67.4357 295 -69.3018
296 -69.4981 297 -68.0920 298 -67.9697 299 -67.6935 300 -67.5399
301 -68.1085 302 -68.6150 303 -68.2867 304 -67.7011 305 -67.2904
306 -67.3233 307 -67.5356 308 -67.6008 309 -67.3662 310 -67.2857
311 -67.5814 312 -67.6928 313 -67.3258 314 -67.3707 315 -67.5483
316 -67.5938 317 -67.3641 318 -67.2457 319 -67.5793 320 -67.6941
321 -67.3221 322 -67.3753 323 -67.5516 324 -67.5897 325 -67.3642
326 -67.2493 327 -67.5791 328 -67.6991 329 -67.2989 330 -67.3859
331 -67.4826 332 -67.5486 333 -67.3624 334 -67.2369 335 -67.5666
336 -67.6417 337 -67.7920 338 -67.1966 339 -69.0383 340 -69.1043
341 -68.2804 342 -67.4285 343 -69.1948 344 -69.8271 345 -67.7775
346 -67.9756 347 -67.6947 348 -67.5200 349 -68.1205 350 -68.6197
351 -68.2089 352 -67.6895 353 -67.2925 354 -67.3197 355 -67.5350
356 -67.6015 357 -67.3629 358 -67.2770 359 -67.5805 360 -67.6934
361 -67.3261 362 -67.3711 363 -67.5480 364 -67.5940 365 -67.3641
366 -67.2462 367 -67.5790 368 -67.6942 369 -67.3226 370 -67.3749
371 -67.5518 372 -67.5900 373 -67.3643 374 -67.2495 375 -67.5792
376 -67.6986 377 -67.2971 378 -67.3862 379 -67.4797 380 -67.5413
381 -67.3610 382 -67.2362 383 -67.5631 384 -67.6406 385 -67.7694
386 -67.1962 387 -69.0073 388 -69.2778 389 -68.1262 390 -67.4300
391 -69.2520 392 -69.4528 393 -67.8537 394 -67.8591 395 -67.6563
396 -67.5261 397 -68.0957 398 -68.6147 399 -68.2866 400 -67.6927
401 -67.2905 402 -67.3152 403 -67.5361 404 -67.6019 405 -67.3632
406 -67.2836 407 -67.5802 408 -67.6932 409 -67.3264 410 -67.3725
411 -67.5482 412 -67.5941 413 -67.3640 414 -67.2461 415 -67.5791
416 -67.6945 417 -67.3224 418 -67.3757 419 -67.5521 420 -67.5897
421 -67.3644 422 -67.2497 423 -67.5792 424 -67.6991 425 -67.2969
426 -67.3860 427 -67.4799 428 -67.5399 429 -67.3617 430 -67.2362
431 -67.5633 432 -67.6406 433 -75.6448 434 -75.8168 435 -75.6516
436 -75.6314 437 -75.7762 438 -76.0025 439 -75.6824 440 -75.9177
441 -75.6552 442 -75.6502 443 -75.8852 444 -75.9224 445 -75.6671
446 -75.6363 447 -75.8321 448 -75.7052 449 -75.6178 450 -75.6202
451 -75.7074 452 -75.9028 453 -75.6468 454 -75.8932 455 -75.6401
456 -75.6001 457 -75.7786 458 -75.8109 459 -75.6012 460 -75.6276
461 -75.7038 462 -75.9372 463 -75.6478 464 -75.6582 465 -75.7920
466 -75.8492 467 -75.6340 468 -75.7286 469 -75.6360 470 -75.7653
471 -75.6661 472 -75.6405 473 -75.8096 474 -75.9636 475 -75.6269
476 -75.6146 477 -75.9065 478 -75.7831 479 -75.6060 480 -75.6557
481 -75.7933 482 -75.9147 483 -75.6529 484 -75.8208 485 -75.6350
486 -75.6479 487 -75.8875 488 -75.7079 489 -75.6280 490 -75.6420
491 -75.7136 492 -75.9068 493 -75.6659 494 -75.6872 495 -75.8825
496 -75.8557 497 -75.6510 498 -75.9462 499 -75.6582 500 -75.6705
501 -75.8867 502 -75.7690 503 -75.6209 504 -75.7855 505 -63.2796
506 -63.6711 507 -63.1454 508 -63.2391 509 -63.6773 510 -63.7406
511 -63.3455 512 -63.7324 513 -63.3256 514 -63.1411 515 -63.6922
516 -63.7387 517 -63.0654 518 -63.1356 519 -63.7494 520 -63.7510
521 -62.9905 522 -63.2680 523 -63.7709 524 -63.6842 525 -63.1716
526 -63.7331 527 -63.1982 528 -63.2766 529 -63.7604 530 -63.7187
531 -63.1316 532 -63.1945 533 -63.7294 534 -63.7230 535 -63.1628
536 -63.1287 537 -63.7240 538 -63.7311 539 -63.0666 540 -63.6729
541 -63.2092 542 -63.6555 543 -63.0617 544 -63.2373 545 -63.7418
546 -63.7264 547 -63.1620 548 -63.1555 549 -63.7286 550 -63.7308
551 -63.2918 552 -63.1847 553 -63.7250 554 -63.7391 555 -63.0264
556 -63.7481 557 -63.0776 558 -62.9945 559 -63.7111 560 -63.7691
561 -63.0206 562 -63.2427 563 -63.7369 564 -63.6875 565 -63.0419
566 -63.3896 567 -63.7636 568 -63.7096 569 -63.3719 570 -63.7107
571 -63.0771 572 -63.1981 573 -63.7456 574 -63.6907 575 -63.2294
576 -63.6351
E-fermi : 5.9828 XC(G=0): -11.5158 alpha+bet :-14.7128
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -51.9073 2.00000
2 -51.8721 2.00000
3 -51.8664 2.00000
4 -51.8649 2.00000
5 -51.8529 2.00000
6 -51.8394 2.00000
7 -51.8385 2.00000
8 -51.8229 2.00000
9 -51.8213 2.00000
10 -51.8158 2.00000
11 -51.8147 2.00000
12 -51.8128 2.00000
13 -51.8116 2.00000
14 -51.8102 2.00000
15 -51.8058 2.00000
16 -51.7740 2.00000
17 -51.7701 2.00000
18 -51.7602 2.00000
19 -51.7574 2.00000
20 -51.7506 2.00000
21 -51.7377 2.00000
22 -51.7332 2.00000
23 -51.7256 2.00000
24 -51.7251 2.00000
25 -51.7202 2.00000
26 -51.7151 2.00000
27 -51.7130 2.00000
28 -51.7022 2.00000
29 -51.6972 2.00000
30 -51.6894 2.00000
31 -51.6772 2.00000
32 -51.6758 2.00000
33 -51.6682 2.00000
34 -51.6665 2.00000
35 -51.6625 2.00000
36 -51.6599 2.00000
37 -51.6593 2.00000
38 -51.6519 2.00000
39 -51.6486 2.00000
40 -51.6471 2.00000
41 -51.6454 2.00000
42 -51.6441 2.00000
43 -51.6422 2.00000
44 -51.6354 2.00000
45 -51.6323 2.00000
46 -51.6293 2.00000
47 -51.6254 2.00000
48 -51.6227 2.00000
49 -51.6206 2.00000
50 -51.6166 2.00000
51 -51.6113 2.00000
52 -51.6103 2.00000
53 -51.6072 2.00000
54 -51.6062 2.00000
55 -51.6023 2.00000
56 -51.5977 2.00000
57 -51.5965 2.00000
58 -51.5935 2.00000
59 -51.5909 2.00000
60 -51.5895 2.00000
61 -51.5849 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 19566.97085 19566.97085 19566.97085
Ewald 38391.44390 37081.31736************ 231.94101 -6829.19199 1932.17098
Hartree164317.36272164005.30089************ -27.86575 -4352.49828 346.72971
E(xc) -20331.33566-20335.94064-20361.25837 -1.43134 -8.43798 -0.08142
Local ************************285614.77912 -187.48363 11172.06499 -2228.27898
n-local-11986.57616-11908.35282-11745.10285 51.84586 -24.25189 32.44954
augment 7291.87437 7255.14901 7157.29502 -0.98667 -1.77248 -3.64409
Kinetic 79310.93460 79206.59255 79084.19583 -37.09414 33.63321 -85.26871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -64.0500181 -44.1242150 -26.1169259 28.9253362 -10.4544366 -5.9229664
in kB -16.1983288 -11.1590686 -6.6050029 7.3152533 -2.6439399 -1.4979255
external PRESSURE = -11.3208001 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6335.19
direct lattice vectors reciprocal lattice vectors
10.342193460 0.192354530 -0.036918530 0.096675167 0.000932015 0.000340083
-0.143938480 14.960649100 -0.083137030 -0.001241689 0.066832132 0.000370513
-0.141801490 -0.229597700 40.939040240 0.000084659 0.000136560 0.024427621
length of vectors
10.344047989 14.961572496 40.939929635 0.096680257 0.066844693 0.024428149
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.170E+01 0.125E+00 0.163E+03 -.168E+01 -.607E-01 -.163E+03 -.456E-02 0.667E-02 -.717E+00 0.305E-02 0.424E-02 0.939E-02
-.116E+01 -.212E+01 -.332E+03 0.115E+01 0.214E+01 0.332E+03 -.672E-02 -.135E+00 0.702E+00 -.124E-03 0.737E-02 0.409E-02
0.769E+01 -.919E+01 -.811E+03 -.740E+01 0.871E+01 0.816E+03 -.133E+01 0.119E+01 -.722E+01 -.105E-02 -.273E-02 0.625E-02
0.242E+02 0.200E+01 0.667E+03 -.237E+02 -.199E+01 -.673E+03 -.172E+01 0.231E+00 0.678E+01 -.187E-02 0.623E-04 0.136E-01
-.760E+00 0.136E+01 0.164E+03 0.794E+00 -.128E+01 -.164E+03 0.543E-01 -.105E+00 -.650E+00 -.108E-02 -.219E-02 0.956E-02
-.168E+01 -.234E+01 -.332E+03 0.182E+01 0.240E+01 0.332E+03 -.564E-01 -.227E-01 0.667E+00 -.266E-02 -.100E-02 0.338E-02
-.511E+01 -.302E+00 -.851E+03 0.496E+01 0.410E+00 0.859E+03 -.127E-01 0.202E-01 -.816E+01 -.169E-02 -.103E-01 0.561E-02
0.188E+01 0.135E+01 0.165E+03 -.193E+01 -.145E+01 -.165E+03 0.784E-01 0.920E-01 -.789E+00 -.868E-03 -.965E-02 0.101E-01
-.597E+01 -.886E+01 -.860E+03 0.552E+01 0.883E+01 0.867E+03 0.743E+00 0.227E+00 -.648E+01 0.447E-02 0.992E-02 0.134E-02
-.541E+01 -.993E+00 0.665E+03 0.547E+01 0.934E+00 -.673E+03 -.132E-02 0.245E+00 0.896E+01 0.229E-02 0.274E-02 0.206E-01
0.173E+01 0.459E+00 0.163E+03 -.187E+01 -.412E+00 -.163E+03 0.576E-01 -.657E-01 -.535E+00 0.213E-02 0.882E-02 0.118E-01
-.509E+00 -.253E+01 -.332E+03 0.474E+00 0.248E+01 0.332E+03 0.102E-01 -.417E-01 0.795E+00 0.657E-03 0.872E-02 0.816E-02
0.153E+02 0.684E+01 -.833E+03 -.152E+02 -.725E+01 0.840E+03 -.106E+01 0.179E+00 -.852E+01 0.438E-03 0.136E-01 0.350E-02
0.164E+02 0.160E+02 0.693E+03 -.160E+02 -.159E+02 -.698E+03 -.944E+00 -.183E+00 0.433E+01 -.376E-02 0.878E-02 0.188E-01
-.657E+00 0.153E+01 0.163E+03 0.782E+00 -.142E+01 -.163E+03 -.476E-01 -.153E+00 -.730E+00 0.114E-02 0.103E-01 0.862E-02
-.200E+01 -.182E+01 -.331E+03 0.227E+01 0.178E+01 0.331E+03 -.214E+00 0.351E-01 0.285E+00 -.285E-02 0.118E-01 0.507E-02
-.381E+01 0.227E+01 -.859E+03 0.372E+01 -.200E+01 0.866E+03 -.243E+00 -.364E+00 -.733E+01 -.284E-02 0.912E-02 0.632E-02
0.826E+01 0.848E+01 0.669E+03 -.805E+01 -.929E+01 -.673E+03 -.457E+00 0.920E+00 0.257E+01 -.271E-02 0.762E-02 0.150E-01
0.126E+01 0.409E+00 0.165E+03 -.120E+01 -.496E+00 -.165E+03 0.224E-01 0.834E-01 -.816E+00 -.347E-02 0.838E-02 0.904E-02
-.269E+00 -.156E+01 -.332E+03 0.430E+00 0.159E+01 0.332E+03 -.909E-01 -.104E+00 0.306E+00 -.249E-02 0.102E-01 0.443E-02
0.120E+02 -.660E+01 -.840E+03 -.121E+02 0.621E+01 0.843E+03 0.354E-01 0.444E+00 -.242E+01 -.116E-02 0.537E-03 0.866E-02
0.136E+00 0.599E+00 0.162E+03 -.334E-01 -.497E+00 -.162E+03 -.516E-01 -.756E-01 -.494E+00 -.101E-02 -.260E-04 0.889E-02
-.119E+02 -.124E+02 -.858E+03 0.121E+02 0.124E+02 0.865E+03 -.232E+00 0.356E+00 -.665E+01 -.399E-02 0.539E-02 0.578E-04
0.146E+02 -.500E+01 0.681E+03 -.146E+02 0.383E+01 -.686E+03 -.263E+00 0.143E+01 0.531E+01 -.148E-02 0.496E-02 0.212E-01
0.533E+00 0.190E+00 0.165E+03 -.450E+00 -.265E+00 -.165E+03 0.546E-02 0.236E-01 -.624E+00 -.407E-03 0.540E-02 0.113E-01
-.446E+00 -.198E+01 -.333E+03 0.486E+00 0.198E+01 0.333E+03 0.400E-02 -.476E-01 0.337E+00 -.115E-02 0.627E-02 0.481E-02
0.103E+02 -.299E+01 -.854E+03 -.107E+02 0.193E+01 0.859E+03 0.305E+00 0.115E+01 -.449E+01 -.186E-02 0.113E-01 0.324E-02
0.966E+00 0.117E+01 0.161E+03 -.840E+00 -.114E+01 -.162E+03 -.826E-01 -.545E-01 0.118E+00 -.273E-02 0.118E-01 0.105E-01
-----------------------------------------------------------------------------------------------
0.205E+02 -.178E+02 -.199E+03 0.274E-11 -.292E-11 0.502E-10 -.206E+02 0.178E+02 0.198E+03 -.263E-02 -.156E-01 0.484E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-0.00882 12.71185 31.99051 -0.567039 0.544047 -1.648983
0.07349 13.68921 5.91414 0.282721 0.911906 3.711149
0.04743 14.49112 11.12387 -0.133649 0.013187 0.197822
0.06936 10.30614 16.36132 -0.155565 -0.095270 0.179946
0.04330 11.10804 21.57105 -0.145578 -0.086661 0.180171
0.01724 11.90994 26.78078 -0.116325 -0.080059 0.204751
5.16228 12.80802 31.97205 -0.575299 0.536130 -1.701390
5.24459 13.78539 5.89568 0.494010 0.606051 4.894027
5.21853 14.58729 11.10541 -0.137815 0.016617 0.208311
5.24045 10.40231 16.34286 -0.155718 -0.094869 0.179643
5.21440 11.20422 21.55259 -0.145427 -0.087434 0.180136
5.18834 12.00612 26.76232 -0.113778 -0.080638 0.206322
0.03916 7.72496 32.01823 -0.593659 0.498542 -1.601121
0.12147 8.70233 5.94185 0.113556 0.749210 3.153487
0.09541 9.50423 11.15158 -0.134047 0.016399 0.212018
0.11734 5.31925 16.38903 -0.154505 -0.093306 0.179028
0.09128 6.12116 21.59876 -0.148166 -0.088103 0.179584
0.06522 6.92306 26.80849 -0.116723 -0.079442 0.201506
5.21026 7.82114 31.99977 -0.556093 0.565305 -1.626172
5.29257 8.79851 5.92339 0.224327 0.568583 4.110577
5.26651 9.60041 11.13312 -0.138660 0.014087 0.221569
5.28843 5.41543 16.37057 -0.155007 -0.092467 0.179244
5.26238 6.21733 21.58030 -0.148435 -0.088031 0.179795
5.23632 7.01924 26.79003 -0.118073 -0.081305 0.201050
0.08714 2.73808 32.04594 -0.601628 0.469548 -1.575807
0.16945 3.71545 5.96956 0.484131 0.921601 3.265346
0.14339 4.51735 11.17930 -0.139678 0.002792 0.220871
0.16532 0.33237 16.41674 -0.154606 -0.092151 0.180138
0.13926 1.13427 21.62647 -0.146977 -0.087804 0.179688
0.11320 1.93618 26.83621 -0.115307 -0.080417 0.204693
5.25824 2.83426 32.02748 -0.502796 0.542747 -1.676521
5.34055 3.81162 5.95110 0.750020 1.090623 4.293961
5.31449 4.61353 11.16084 -0.139994 0.003591 0.223044
5.33641 0.42855 16.39828 -0.154123 -0.092244 0.180043
5.31035 1.23045 21.60801 -0.146459 -0.088388 0.179878
5.28430 2.03236 26.81775 -0.114256 -0.080249 0.205169
2.50750 10.50714 32.51890 0.152288 -0.282125 -1.496506
2.58981 11.48451 6.44252 0.172477 -0.271138 1.024101
2.56375 12.28641 11.65225 -0.055900 0.060674 -0.047409
2.53770 13.08832 16.86199 -0.071571 0.100612 -0.052241
2.51164 13.89022 22.07172 -0.074978 0.097590 -0.050356
2.48558 14.69212 27.28145 -0.066410 0.080220 -0.011302
7.67860 10.60332 32.50044 0.139164 -0.277331 -1.507081
7.76091 11.58069 6.42406 0.348858 -0.248419 0.916309
7.73485 12.38259 11.63379 -0.048673 0.053497 -0.043861
7.70879 13.18449 16.84353 -0.071936 0.100658 -0.052066
7.68273 13.98640 22.05326 -0.073591 0.097550 -0.050278
7.65668 14.78830 27.26299 -0.065571 0.079643 -0.012874
2.55548 5.52026 32.54661 0.180574 -0.238615 -1.485140
2.63779 6.49763 6.47023 0.273816 -0.379282 1.121193
2.61173 7.29953 11.67997 -0.051448 0.053753 -0.036806
2.58568 8.10143 16.88970 -0.071094 0.104163 -0.057103
2.55962 8.90334 22.09943 -0.074537 0.100851 -0.051559
2.53356 9.70524 27.30916 -0.072088 0.084618 -0.020333
7.72658 5.61644 32.52815 0.208464 -0.252634 -1.469276
7.80889 6.59380 6.45177 0.239794 -0.243313 0.881312
7.78283 7.39571 11.66151 -0.046301 0.048738 -0.034679
7.75677 8.19761 16.87124 -0.072610 0.105517 -0.056906
7.73071 8.99951 22.08097 -0.073955 0.101538 -0.051476
7.70466 9.80142 27.29070 -0.070504 0.085043 -0.020313
2.60346 0.53338 32.57432 0.159076 -0.323287 -1.418482
2.68577 1.51074 6.49794 0.029017 -0.448613 1.060123
2.65971 2.31265 11.70768 -0.051265 0.052156 -0.038391
2.63365 3.11455 16.91741 -0.068816 0.103291 -0.050143
2.60760 3.91645 22.12714 -0.076596 0.101485 -0.050773
2.58154 4.71836 27.33688 -0.067713 0.076295 -0.009672
7.77456 0.62956 32.55586 0.244045 -0.243955 -1.401978
7.85687 1.60692 6.47949 0.170331 -0.498785 0.918670
7.83081 2.40882 11.68922 -0.049207 0.047330 -0.035631
7.80475 3.21073 16.89895 -0.068151 0.102955 -0.050383
7.77869 4.01263 22.10868 -0.075383 0.100799 -0.051262
7.75264 4.81454 27.31842 -0.067228 0.074494 -0.009579
4.67310 10.99969 34.95443 -0.296326 -0.914082 -4.466364
2.15250 13.12923 34.58424 0.043659 1.330651 -3.444443
4.75541 11.97706 8.87805 0.047434 -0.324620 0.536632
2.23481 14.10659 8.50787 -0.023731 0.215951 0.986652
4.72936 12.77896 14.08779 0.321075 0.045420 -0.312554
2.20875 14.90850 13.71760 -0.052573 -0.111786 0.097221
4.70330 13.58086 19.29752 0.336335 0.062797 -0.307608
2.23067 10.72352 18.95505 -0.043956 -0.147105 0.121401
4.67724 14.38277 24.50725 0.351524 0.050567 -0.305000
2.20461 11.52542 24.16478 -0.063372 -0.159875 0.128358
4.69916 10.19779 29.74470 0.195878 -0.042977 -0.277702
2.17856 12.32732 29.37451 0.029524 0.011681 -0.008385
9.84420 11.09587 34.93597 0.048938 -0.962732 -3.348523
7.32360 13.22541 34.56579 0.074438 1.260870 -3.495004
9.92651 12.07323 8.85960 0.131392 -0.280661 0.432319
7.40590 14.20277 8.48941 0.133921 0.277095 1.024037
9.90045 12.87514 14.06933 0.321773 0.047042 -0.313700
7.37985 15.00467 13.69914 -0.052184 -0.111473 0.095274
9.87439 13.67704 19.27906 0.336137 0.062746 -0.306982
7.40177 10.81969 18.93659 -0.043927 -0.147232 0.121199
9.84834 14.47894 24.48879 0.350368 0.050631 -0.304007
7.37571 11.62160 24.14632 -0.062833 -0.159464 0.129149
9.87026 10.29396 29.72624 0.202344 -0.039849 -0.286372
7.34965 12.42350 29.35605 0.030632 0.006948 -0.009688
4.72108 6.01281 34.98214 0.084858 0.228017 -4.365324
2.20048 8.14235 34.61196 0.188162 1.312507 -3.215103
4.80339 6.99017 8.90577 0.091956 -0.363613 0.591358
2.28279 9.11971 8.53558 -0.003711 0.239385 1.139018
4.77733 7.79208 14.11550 0.324020 0.044193 -0.309171
2.25673 9.92161 13.74531 -0.052975 -0.120399 0.098390
4.75128 8.59398 19.32523 0.335706 0.053424 -0.310161
2.27865 5.73663 18.98276 -0.045390 -0.148884 0.118754
4.72522 9.39588 24.53496 0.352354 0.055625 -0.303696
2.25259 6.53854 24.19249 -0.060874 -0.149666 0.126421
4.74714 5.21090 29.77241 0.198597 -0.053583 -0.280638
2.22654 7.34044 29.40222 0.030520 -0.001097 -0.013229
9.89218 6.10898 34.96368 0.473193 -0.171973 -3.241705
7.37158 8.23852 34.59350 0.098755 1.293610 -3.137153
9.97449 7.08635 8.88731 0.153642 -0.310461 0.526884
7.45388 9.21589 8.51712 0.118225 0.240730 1.189803
9.94843 7.88825 14.09704 0.323634 0.042816 -0.310742
7.42783 10.01779 13.72685 -0.054270 -0.120379 0.096191
9.92237 8.69016 19.30677 0.335970 0.053391 -0.309595
7.44975 5.83281 18.96430 -0.044526 -0.149405 0.119123
9.89632 9.49206 24.51651 0.351317 0.055467 -0.302553
7.42369 6.63472 24.17403 -0.060311 -0.149598 0.126029
9.91824 5.30708 29.75395 0.198721 -0.051096 -0.280014
7.39763 7.43662 29.38377 0.030967 0.000797 -0.010392
4.76906 1.02592 35.00985 -0.384097 -0.420930 -5.597212
2.24846 3.15546 34.63967 0.062713 1.368305 -3.586862
4.85137 2.00329 8.93348 0.115786 -0.362724 0.572705
2.33077 4.13283 8.56329 0.073818 0.205246 1.183916
4.82531 2.80519 14.14321 0.322850 0.048963 -0.312980
2.30471 4.93473 13.77303 -0.053674 -0.118262 0.099027
4.79926 3.60710 19.35294 0.337703 0.056758 -0.308951
2.32663 0.74975 19.01047 -0.045961 -0.147843 0.122249
4.77320 4.40900 24.56268 0.350007 0.056565 -0.307507
2.30057 1.55165 24.22020 -0.058273 -0.147668 0.129879
4.79512 0.22402 29.80012 0.196428 -0.060746 -0.271180
2.27452 2.35356 29.42994 0.020777 -0.002167 -0.008625
9.94016 1.12210 34.99140 -0.031112 -0.527325 -4.082029
7.41955 3.25164 34.62121 0.430834 1.236093 -3.541007
10.02247 2.09947 8.91502 0.146176 -0.371601 0.492117
7.50186 4.22900 8.54483 0.136776 0.202322 1.238305
9.99641 2.90137 14.12475 0.322612 0.050213 -0.311437
7.47581 5.03091 13.75457 -0.053613 -0.117074 0.097664
9.97035 3.70327 19.33449 0.337160 0.056721 -0.308234
7.49773 0.84593 18.99201 -0.045507 -0.147664 0.122233
9.94430 4.50518 24.54422 0.349870 0.056656 -0.306711
7.47167 1.64783 24.20174 -0.057898 -0.147764 0.130142
9.96622 0.32020 29.78166 0.199669 -0.061377 -0.272049
7.44561 2.44974 29.41148 0.021935 0.001585 -0.004047
1.33907 14.03819 32.73337 0.571719 -0.164665 1.296764
3.88317 14.55818 31.65044 0.068009 -0.065563 0.366005
3.20931 9.88095 34.20753 0.333389 0.185078 1.446352
0.68788 14.34083 35.37775 0.402861 1.093554 2.174662
3.51974 12.03807 33.12297 -0.117394 0.071373 1.118850
1.40768 11.29983 31.17225 0.008394 -0.185714 0.553175
0.92099 11.70669 33.66902 -0.162866 -0.550172 2.094578
3.90055 12.71496 35.68299 -1.197892 -0.219601 1.243904
1.46936 10.02867 6.68470 -1.046777 -0.917656 -1.544034
4.01346 10.54866 5.60177 0.381908 -0.300721 -1.678505
3.29161 10.85832 8.13115 -0.321485 0.006552 -0.446236
0.81817 10.33131 9.32909 0.198510 -0.061683 -0.094670
3.60204 13.01544 7.04660 0.965281 0.459816 -1.565412
1.48999 12.27720 5.09587 -0.711624 2.566006 -0.663589
1.00330 12.68406 7.59264 -0.136137 -0.037464 -1.032225
3.98286 13.69232 9.60662 -0.263025 0.263798 -0.096719
1.44330 10.83057 11.89444 0.064445 0.157479 0.071492
3.98740 11.35056 10.81151 0.007316 -0.046541 -0.063695
3.26556 11.66022 13.34088 -0.056728 0.006794 -0.052270
0.79211 11.13322 14.53882 0.114948 -0.031222 0.149607
3.57599 13.81734 12.25633 0.013854 0.125546 -0.089226
1.46393 13.07910 10.30561 0.063295 -0.227416 -0.254785
0.97724 13.48596 12.80238 -0.013691 -0.335378 -0.119672
3.95680 14.49423 14.81635 -0.178240 0.397058 0.213995
1.41724 11.63248 17.10417 0.063521 0.186157 -0.008022
3.96134 12.15247 16.02124 -0.049916 -0.033158 0.035563
3.23950 12.46212 18.55062 -0.072461 -0.004118 -0.064486
0.76606 11.93512 19.74855 0.116350 -0.034198 0.118621
3.54993 14.61925 17.46606 0.018784 0.132542 -0.109362
1.43788 13.88101 15.51534 0.053898 -0.243243 -0.049570
0.95118 14.28787 18.01211 -0.019457 -0.319806 -0.090357
3.97873 10.30925 20.05380 -0.182929 0.395499 0.220890
1.39119 12.43438 22.31390 0.060936 0.185088 0.008158
3.93528 12.95437 21.23097 -0.052715 -0.035055 0.049531
3.21344 13.26403 23.76035 -0.069254 -0.001582 -0.057839
0.74000 12.73703 24.95829 0.114436 -0.032390 0.124910
3.57185 10.43427 22.70351 0.022072 0.133601 -0.090976
1.41182 14.68291 20.72507 0.056473 -0.243876 -0.070638
0.97311 10.10289 23.24955 -0.018125 -0.319683 -0.110940
3.95267 11.11115 25.26353 -0.184643 0.396338 0.210011
1.36513 13.23628 27.52363 0.059859 0.172262 -0.014333
3.90923 13.75627 26.44070 -0.044248 -0.045064 0.003193
3.18738 14.06593 28.97008 -0.074884 -0.004296 -0.135017
0.71394 13.53893 30.16802 0.052929 -0.095542 0.348867
3.54579 11.23617 27.91324 0.007274 0.138055 -0.129134
1.43374 10.49793 25.96252 0.056491 -0.245523 -0.066446
0.94705 10.90479 28.45929 -0.016844 -0.303135 -0.052545
3.92661 11.91306 30.47326 -0.072274 0.445003 0.414667
6.51017 14.13436 32.71491 0.564551 -0.158471 1.263173
9.05426 14.65435 31.63198 0.051858 -0.065355 0.361205
8.38040 9.97713 34.18907 0.280020 0.137696 1.489625
5.85898 14.43701 35.35929 1.266001 0.267236 1.518350
8.69083 12.13425 33.10452 -0.147257 0.098258 1.167282
6.57878 11.39601 31.15379 0.001015 -0.178306 0.553016
6.09209 11.80287 33.65056 -0.209793 -0.569673 2.142395
9.07165 12.81114 35.66453 -0.245068 -0.902893 1.248215
6.64046 10.12485 6.66624 -1.216872 -0.986925 -1.609303
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8.46271 10.95449 8.11269 -0.386974 -0.040097 -0.470030
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6.09896 7.79706 0.99201 -0.188898 0.105001 0.259333
7.97146 8.03229 39.80800 -0.198957 0.016026 -0.050615
5.97180 7.59117 37.70392 -0.527507 0.640070 0.926842
8.09862 8.23819 3.09609 -0.938861 -0.494472 0.298009
8.41322 6.17751 0.99304 0.033026 0.020203 0.174917
8.28606 5.97162 37.70495 -0.464711 0.074434 1.304047
3.17015 13.56166 0.96994 0.088596 -0.014126 0.023718
5.04265 13.79689 39.78592 0.005055 0.012609 -0.172915
3.04299 13.35577 37.68184 1.060226 -0.407451 0.028642
5.16981 14.00278 3.07401 -0.134648 0.449734 -2.643384
5.48441 11.94211 0.97097 -0.150078 0.024717 0.212247
7.35691 12.17734 39.78696 -0.111233 0.013280 -0.039769
5.35725 11.73622 37.68288 -0.340698 0.832770 1.910752
7.48407 12.38323 3.07505 -0.874155 -0.154025 2.223447
7.79867 10.32256 0.97200 0.043754 -0.080373 -0.038117
9.67117 10.55780 39.78799 -0.081265 0.079754 -0.080727
7.67151 10.11667 37.68391 -0.856452 -0.418434 1.097834
9.79833 10.76369 3.07608 -0.376923 0.346414 1.480959
10.11293 8.70301 0.97304 -0.064189 0.047123 0.195005
9.98577 8.49712 37.68494 -0.203660 -0.282478 -1.639905
7.18412 14.46761 0.95096 0.014205 -0.014892 -0.176994
9.05662 14.70284 39.76695 0.024174 0.132818 -0.093015
7.05696 14.26172 37.66287 -0.971495 0.335653 0.452645
9.18378 14.90874 3.05504 -0.251256 1.033365 1.109995
9.49838 12.84806 0.95199 0.011934 0.136545 -0.031347
9.37122 12.64217 37.66390 -0.132596 0.588100 -0.784808
0.56540 2.08720 37.75343 0.354809 -0.207268 -0.483149
0.69256 2.29309 1.04152 -0.097482 0.025749 0.359547
0.99251 0.20871 3.16560 0.150779 -0.230464 0.157516
2.87966 0.46765 37.75446 0.124573 -0.120039 -0.911077
0.86535 0.00282 39.87751 -0.035177 0.055292 -0.308808
3.00682 0.67354 1.04255 -0.066243 -0.010786 0.679500
-0.04915 6.23224 37.73238 0.135737 -0.359035 -0.756888
0.07801 6.43814 1.02047 -0.022489 0.015587 0.518124
0.37796 4.35376 3.14456 0.194570 0.012137 1.072450
2.26511 4.61270 37.73342 0.507229 -0.024994 -0.182073
0.25080 4.14787 39.85647 -0.049767 0.045264 -0.400548
2.39227 4.81859 1.02151 -0.066486 -0.035953 0.618693
2.69222 2.73421 3.14560 1.254544 0.551671 -1.254175
4.57936 2.99315 37.73445 0.923928 0.400482 2.639775
2.56506 2.52832 39.85750 -0.155168 0.004454 -0.518526
4.70652 3.19904 1.02254 0.003945 0.095725 0.637200
5.00648 1.11466 3.14663 0.147365 0.099208 -0.647577
6.89362 1.37360 37.73548 -0.022453 0.028312 -1.047728
4.87932 0.90877 39.85854 0.001482 0.031321 -0.787691
7.02078 1.57949 1.02357 0.003650 -0.027053 0.481578
1.65056 8.75775 37.71237 0.518439 -0.403867 0.262567
1.77772 8.96364 1.00047 -0.030842 -0.010658 0.561153
2.07767 6.87926 3.12455 0.959100 -0.642941 -2.245741
3.96482 7.13820 37.71341 -0.003409 -1.209957 2.565325
1.95051 6.67337 39.83646 -0.045791 0.015109 -0.629804
4.09198 7.34409 1.00150 0.004190 0.087268 0.525474
4.39193 5.25971 3.12559 0.269841 -0.021508 -0.471932
6.27907 5.51865 37.71444 0.091404 0.434891 0.135567
4.26477 5.05382 39.83749 -0.032834 0.072582 -0.696676
6.40623 5.72454 1.00253 -0.014880 -0.082191 0.579266
6.70619 3.64016 3.12662 -0.042061 1.200843 -0.913735
8.59333 3.89910 37.71547 -0.607020 0.907148 1.044051
6.57903 3.43427 39.83853 0.051539 -0.060865 -0.511823
8.72049 4.10499 1.00357 0.016984 -0.013570 0.569421
9.02045 2.02061 3.12765 0.100955 0.348478 -0.189832
8.89329 1.81472 39.83956 0.018481 -0.077934 -0.338678
1.03601 12.90279 37.69133 0.242419 -0.364118 -0.271803
1.16317 13.10869 0.97942 -0.048447 0.015096 0.332617
1.46312 11.02431 3.10351 0.016536 -1.136648 -1.330902
3.35027 11.28325 37.69237 -0.314095 -0.861470 0.011991
1.33596 10.81842 39.81542 0.021406 0.095603 -0.558313
3.47743 11.48914 0.98046 -0.018871 0.038679 0.620680
3.77738 9.40476 3.10454 -0.045733 -0.344765 0.130750
5.66452 9.66370 37.69340 -0.252724 0.136315 1.184136
3.65022 9.19887 39.81645 0.013184 0.075357 -0.624079
5.79168 9.86959 0.98149 -0.015473 -0.109233 0.637083
6.09164 7.78521 3.10558 -1.044977 0.713705 -1.983801
7.97878 8.04415 37.69443 -1.207783 0.242712 1.014874
5.96448 7.57932 39.81749 0.087279 -0.029316 -0.582776
8.10594 8.25004 0.98252 0.085750 0.032997 0.583103
8.40590 6.16566 3.10661 -0.163140 0.118312 -0.762857
8.27874 5.95977 39.81852 0.024078 -0.017549 -0.665010
3.16283 13.54981 3.08350 0.290497 0.211338 0.069097
5.04998 13.80875 37.67236 0.067504 0.187748 1.562901
3.03567 13.34392 39.79541 -0.081115 -0.009676 -0.564835
5.17714 14.01464 0.96045 -0.024226 -0.084611 0.749153
5.47709 11.93026 3.08453 -0.935224 -0.216221 -1.324096
7.36423 12.18920 37.67339 -0.583525 -0.132327 -0.651146
5.34993 11.72437 39.79644 0.078660 -0.032777 -0.654588
7.49139 12.39509 0.96148 0.057053 0.005053 0.444677
7.79135 10.31071 3.08557 -0.328532 -0.081168 -0.237424
9.67849 10.56965 37.67442 -0.254996 0.112143 -1.032441
7.66419 10.10482 39.79748 0.079796 0.004032 -0.660672
9.80565 10.77554 0.96251 0.067222 -0.061286 0.376603
10.10561 8.69116 3.08660 0.016626 0.059878 1.326993
9.97845 8.48527 39.79851 0.050261 0.026628 -0.515210
7.17680 14.45576 3.06453 -0.055577 0.349001 0.054758
9.06394 14.71470 37.65338 -0.286577 0.254081 -0.179288
7.04964 14.24987 39.77643 0.088381 -0.045835 -0.579457
9.19110 14.92059 0.94147 0.043082 -0.040949 0.344327
9.49106 12.83621 3.06556 -0.070343 0.095536 0.740752
9.36390 12.63032 39.77747 0.041153 -0.020159 -0.158179
-----------------------------------------------------------------------------------
total drift: -0.100798 -0.025697 0.093572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5238.7730326342 eV
energy without entropy= -5238.6827836071 energy(sigma->0) = -5238.74294963
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 10952
total energy-change (2. order) : 0.2902652E+02 (-0.7065570E+03)
number of electron 4283.9997737 magnetization
augmentation part 574.8241145 magnetization
free energy = -0.520974651966E+04 energy without entropy= -0.520990667381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.1836307E+03 (-0.5425158E+02)
number of electron 4283.9998022 magnetization
augmentation part 613.0994834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2488
0.2488
free energy = -0.539337719676E+04 energy without entropy= -0.539337862956E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 13584
total energy-change (2. order) :-0.1205928E+02 (-0.2161034E+02)
number of electron 4283.9997649 magnetization
augmentation part 572.9688084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
1.3066 0.0614
free energy = -0.540543648042E+04 energy without entropy= -0.540544192494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 14864
total energy-change (2. order) : 0.6405262E+02 (-0.2481739E+02)
number of electron 4283.9997598 magnetization
augmentation part 579.0018857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7701
1.6804 0.0586 0.5712
free energy = -0.534138386406E+04 energy without entropy= -0.534134608495E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 14320
total energy-change (2. order) :-0.2736155E+02 (-0.8380725E+01)
number of electron 4283.9997636 magnetization
augmentation part 573.9966333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
1.8914 0.0584 0.6890 0.5064
free energy = -0.536874541649E+04 energy without entropy= -0.536861414654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 16128
total energy-change (2. order) : 0.2583764E+02 (-0.9877591E+01)
number of electron 4283.9997654 magnetization
augmentation part 577.0486311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7848
2.0019 0.0584 0.7361 0.7361 0.3914
free energy = -0.534290777255E+04 energy without entropy= -0.534303044083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 14208
total energy-change (2. order) :-0.2668283E+01 (-0.3728088E+01)
number of electron 4283.9997648 magnetization
augmentation part 576.9781982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.0297 0.7751 0.7751 0.0584 0.3876 0.3876
free energy = -0.534557605543E+04 energy without entropy= -0.534565180074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 15040
total energy-change (2. order) : 0.1183131E+02 (-0.3197071E+01)
number of electron 4283.9997657 magnetization
augmentation part 575.8659944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
2.0421 0.0584 0.7490 0.7490 0.5517 0.5517 0.2375
free energy = -0.533374474928E+04 energy without entropy= -0.533387074249E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 14760
total energy-change (2. order) : 0.1147823E+02 (-0.8024088E+00)
number of electron 4283.9997659 magnetization
augmentation part 574.5498326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.0139 0.7961 0.7961 0.0584 0.7037 0.7037 0.4106 0.2580
free energy = -0.532226651921E+04 energy without entropy= -0.532233777685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 15536
total energy-change (2. order) : 0.1008219E+02 (-0.2285012E+00)
number of electron 4283.9997662 magnetization
augmentation part 574.0474110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
1.9060 1.1487 1.1487 0.0584 0.7529 0.7529 0.4683 0.4683 0.2562
free energy = -0.531218433097E+04 energy without entropy= -0.531223696137E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 15920
total energy-change (2. order) : 0.1835652E+02 (-0.1613447E+00)
number of electron 4283.9997661 magnetization
augmentation part 574.0928415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
1.5007 1.5007 1.5372 1.0619 0.0584 0.6583 0.6583 0.5050 0.3886 0.2575
free energy = -0.529382780616E+04 energy without entropy= -0.529402543132E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 16240
total energy-change (2. order) : 0.1927526E+02 (-0.1157218E+01)
number of electron 4283.9997696 magnetization
augmentation part 576.8737784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
1.5151 1.5151 1.5169 1.0276 0.0584 0.6712 0.6712 0.5091 0.3895 0.2576
0.0204
free energy = -0.527455254735E+04 energy without entropy= -0.527462136760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) : 0.1843349E+01 (-0.7966446E+00)
number of electron 4283.9997698 magnetization
augmentation part 575.8434372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.6391 1.4860 1.4860 0.9630 0.6887 0.6887 0.0584 0.4828 0.3950 0.2577
0.0515 0.0515
free energy = -0.527270919841E+04 energy without entropy= -0.527287717004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 14768
total energy-change (2. order) :-0.4619261E-01 (-0.7453231E-01)
number of electron 4283.9997701 magnetization
augmentation part 575.8131490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6433
1.6397 1.4980 1.4980 0.9373 0.6930 0.6930 0.4831 0.3953 0.0584 0.2578
0.0715 0.0715 0.0661
free energy = -0.527275539102E+04 energy without entropy= -0.527288796222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 14592
total energy-change (2. order) :-0.1883073E+00 (-0.6310625E-02)
number of electron 4283.9997703 magnetization
augmentation part 575.7811792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6177
1.5945 1.5005 1.5005 0.9755 0.6871 0.6871 0.4890 0.3922 0.2578 0.0584
0.1614 0.1614 0.0910 0.0910
free energy = -0.527294369833E+04 energy without entropy= -0.527305739902E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 14536
total energy-change (2. order) : 0.6461676E+00 (-0.1455072E-02)
number of electron 4283.9997704 magnetization
augmentation part 575.7961594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
1.6540 1.6540 1.3160 0.8192 0.8192 0.4450 0.4450 0.6690 0.5193 0.3911
0.0584 0.2588 0.1867 0.1867 0.0827
free energy = -0.527229753071E+04 energy without entropy= -0.527241403903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 15816
total energy-change (2. order) : 0.3918169E+01 (-0.1024373E+00)
number of electron 4283.9997709 magnetization
augmentation part 576.3851203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
1.6913 1.6913 1.2603 0.5465 0.5465 0.8053 0.8053 0.7150 0.4975 0.3920
0.0584 0.2586 0.2008 0.2008 0.0890 0.0890
free energy = -0.526837936185E+04 energy without entropy= -0.526841511544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 14488
total energy-change (2. order) : 0.2476371E+01 (-0.5457450E-01)
number of electron 4283.9997713 magnetization
augmentation part 576.6597564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5851
1.6698 1.6698 1.2625 0.8390 0.7477 0.7477 0.5573 0.5573 0.5051 0.3920
0.2585 0.0584 0.1789 0.1789 0.1206 0.1206 0.0831
free energy = -0.526590299051E+04 energy without entropy= -0.526589840227E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 12288
total energy-change (2. order) :-0.2683689E-01 (-0.3135873E-01)
number of electron 4283.9997712 magnetization
augmentation part 576.5028582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5912
1.6094 1.6094 1.4031 0.7201 0.7201 0.8218 0.8218 0.5650 0.5650 0.3980
0.0584 0.2470 0.2470 0.2580 0.1939 0.1939 0.1254 0.0840
free energy = -0.526592982740E+04 energy without entropy= -0.526596402034E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 14696
total energy-change (2. order) : 0.2708850E+01 (-0.1642248E+00)
number of electron 4283.9997710 magnetization
augmentation part 576.5579295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
1.5567 1.5567 1.5884 0.8045 0.8045 0.9165 0.9165 0.5216 0.5216 0.3416
0.3416 0.3847 0.0584 0.2613 0.2420 0.2420 0.1405 0.0839 0.1147
free energy = -0.526322097704E+04 energy without entropy= -0.526327855768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 15544
total energy-change (2. order) :-0.3057320E+00 (-0.3047080E+00)
number of electron 4283.9997727 magnetization
augmentation part 577.4364595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
1.6553 1.5327 1.5327 0.8537 0.8537 0.9083 0.9083 0.5212 0.5212 0.3675
0.3675 0.3821 0.2606 0.2513 0.2513 0.0584 0.1305 0.1305 0.0838 0.0655
free energy = -0.526352670902E+04 energy without entropy= -0.526334284982E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 12112
total energy-change (2. order) : 0.8843045E+00 (-0.4091481E-01)
number of electron 4283.9997723 magnetization
augmentation part 577.2649618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5778
1.7737 1.4955 1.4955 0.9508 0.9508 0.8696 0.8696 0.5324 0.5324 0.4052
0.4052 0.3855 0.0584 0.2602 0.2151 0.2151 0.1938 0.1938 0.1419 0.0840
0.1044
free energy = -0.526264240452E+04 energy without entropy= -0.526250146606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 14904
total energy-change (2. order) : 0.1229519E+01 (-0.1553398E-01)
number of electron 4283.9997722 magnetization
augmentation part 577.2954539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5648
1.7826 1.5095 1.5095 0.9792 0.9792 0.8488 0.8488 0.5344 0.5344 0.4215
0.4215 0.3883 0.2317 0.2317 0.0584 0.2605 0.2264 0.2264 0.1396 0.1188
0.0842 0.0905
free energy = -0.526141288544E+04 energy without entropy= -0.526128287854E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 13416
total energy-change (2. order) : 0.8389761E+00 (-0.3325113E-01)
number of electron 4283.9997723 magnetization
augmentation part 577.4219877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5411
1.7848 1.5070 1.5070 0.9792 0.9792 0.8496 0.8496 0.5344 0.5344 0.4213
0.4213 0.3883 0.2605 0.2316 0.2316 0.2255 0.2255 0.0584 0.0201 0.1400
0.1193 0.0842 0.0918
free energy = -0.526057390939E+04 energy without entropy= -0.526042060407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 12024
total energy-change (2. order) :-0.2371102E-01 (-0.6971498E-02)
number of electron 4283.9997723 magnetization
augmentation part 577.3854550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
1.7697 1.5082 1.5082 1.0149 1.0149 0.8102 0.8102 0.5150 0.5150 0.5377
0.5377 0.3994 0.2936 0.2936 0.2603 0.2384 0.2384 0.0584 0.1707 0.1707
0.1338 0.1338 0.0841 0.0987
free energy = -0.526059762041E+04 energy without entropy= -0.526044558227E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 14856
total energy-change (2. order) : 0.4478066E+00 (-0.4057036E-01)
number of electron 4283.9997724 magnetization
augmentation part 577.5761677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5369
1.7663 1.5040 1.5040 1.0368 1.0368 0.7909 0.7909 0.5579 0.5579 0.5495
0.5495 0.4006 0.3084 0.3084 0.2601 0.2226 0.2226 0.2248 0.2248 0.0584
0.1340 0.1340 0.0841 0.0982 0.0982
free energy = -0.526014981379E+04 energy without entropy= -0.526001889609E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 12936
total energy-change (2. order) :-0.1949488E-01 (-0.1341768E-01)
number of electron 4283.9997722 magnetization
augmentation part 577.3938566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
1.8702 1.3419 1.3419 1.3577 1.3577 0.8854 0.8854 0.6934 0.6934 0.5284
0.5284 0.3814 0.3814 0.3775 0.2779 0.2779 0.2708 0.2708 0.2611 0.0584
0.1446 0.1446 0.1335 0.1335 0.0841 0.0985
free energy = -0.526016930867E+04 energy without entropy= -0.526004674148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 14392
total energy-change (2. order) : 0.5987673E+00 (-0.1434193E+00)
number of electron 4283.9997714 magnetization
augmentation part 576.7494083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
1.9781 1.5560 1.5560 1.2320 1.2320 0.9636 0.9636 0.7740 0.7740 0.4976
0.4976 0.4215 0.4215 0.3623 0.2867 0.2867 0.3107 0.3107 0.2588 0.0584
0.1876 0.1744 0.1403 0.1352 0.1352 0.0841 0.0985
free energy = -0.525957054140E+04 energy without entropy= -0.525956247859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 13432
total energy-change (2. order) : 0.1659589E+01 (-0.1572769E+00)
number of electron 4283.9997710 magnetization
augmentation part 576.8318463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
2.1352 1.6395 1.6395 1.1787 1.1787 0.8174 0.8174 0.9192 0.9192 0.4559
0.4559 0.4890 0.4890 0.3799 0.3630 0.3630 0.2854 0.2854 0.2520 0.2520
0.0584 0.1823 0.1420 0.1420 0.1369 0.1369 0.0841 0.0985
free energy = -0.525791095223E+04 energy without entropy= -0.525790780823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 13896
total energy-change (2. order) : 0.7254046E+00 (-0.1229323E+00)
number of electron 4283.9997714 magnetization
augmentation part 576.9832721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5642
2.1321 1.6404 1.6404 1.2000 1.2000 0.8110 0.8110 0.9068 0.9068 0.4529
0.4529 0.4964 0.4964 0.3755 0.3581 0.3581 0.2812 0.2812 0.2559 0.2422
0.0584 0.1824 0.1385 0.1385 0.1366 0.1366 0.0841 0.0985 0.0884
free energy = -0.525718554758E+04 energy without entropy= -0.525719929356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 11864
total energy-change (2. order) :-0.2219964E-01 (-0.3589950E-01)
number of electron 4283.9997712 magnetization
augmentation part 576.8856242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5635
2.1097 1.6845 1.6845 1.1854 1.1854 1.1177 0.8138 0.8138 0.6358 0.6358
0.4559 0.4559 0.4695 0.3815 0.3492 0.3492 0.2916 0.2916 0.2584 0.2584
0.2540 0.2444 0.0584 0.1813 0.1425 0.1425 0.1363 0.1363 0.0841 0.0985
free energy = -0.525720774722E+04 energy without entropy= -0.525723020343E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 15072
total energy-change (2. order) :-0.6431353E-01 (-0.3368534E-01)
number of electron 4283.9997708 magnetization
augmentation part 576.6246002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5646
2.1298 1.6866 1.6866 1.1707 1.1707 1.0561 0.8358 0.8358 0.6622 0.6622
0.5211 0.5211 0.3508 0.3508 0.4320 0.3986 0.3182 0.3182 0.3454 0.3454
0.0584 0.2599 0.2358 0.2358 0.1703 0.1454 0.1454 0.1355 0.1355 0.0841
0.0985
free energy = -0.525727206075E+04 energy without entropy= -0.525732050485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 13440
total energy-change (2. order) : 0.2300928E+00 (-0.3326651E-01)
number of electron 4283.9997714 magnetization
augmentation part 576.8259984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5758
2.1306 1.6767 1.6767 1.3047 1.3047 0.8236 0.8236 0.8699 0.8699 0.8925
0.5655 0.5655 0.5312 0.4188 0.4188 0.3007 0.3007 0.3387 0.3387 0.3599
0.0584 0.2724 0.2491 0.2491 0.1893 0.0841 0.1505 0.1458 0.1458 0.1356
0.1356 0.0985
free energy = -0.525704196798E+04 energy without entropy= -0.525708064925E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 14672
total energy-change (2. order) : 0.3796063E-01 (-0.4375998E-01)
number of electron 4283.9997712 magnetization
augmentation part 577.1324059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5863
2.1135 1.7540 1.7540 1.5164 1.5164 0.8348 0.8348 0.9592 0.8157 0.8157
0.7557 0.4269 0.4269 0.5033 0.5033 0.2961 0.2961 0.3689 0.3689 0.3180
0.2540 0.2540 0.2729 0.2653 0.0584 0.1753 0.0841 0.1506 0.1423 0.1423
0.1362 0.1362 0.0985
free energy = -0.525700400735E+04 energy without entropy= -0.525700573850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 13808
total energy-change (2. order) : 0.1831458E+00 (-0.3536185E-01)
number of electron 4283.9997712 magnetization
augmentation part 576.9411788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
2.1115 1.7804 1.7804 1.7651 1.7651 1.0689 0.8410 0.8410 0.8223 0.8223
0.8151 0.4870 0.4870 0.4270 0.4270 0.4306 0.2966 0.2966 0.3687 0.3687
0.2716 0.2716 0.0584 0.2783 0.2614 0.2192 0.0841 0.1706 0.0985 0.1358
0.1358 0.1444 0.1444 0.1431
free energy = -0.525682086158E+04 energy without entropy= -0.525684702021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 13512
total energy-change (2. order) : 0.1974513E-01 (-0.2312366E-01)
number of electron 4283.9997712 magnetization
augmentation part 576.8511928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
2.1347 1.9592 1.9592 1.7751 1.7751 1.1225 0.8435 0.8435 0.8399 0.8399
0.7305 0.4272 0.4272 0.5336 0.4889 0.4889 0.2969 0.2969 0.3637 0.3637
0.3028 0.2696 0.2696 0.0584 0.2485 0.2396 0.2029 0.0841 0.1776 0.0985
0.1364 0.1364 0.1417 0.1417 0.1459
free energy = -0.525680111645E+04 energy without entropy= -0.525683733868E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 13368
total energy-change (2. order) : 0.4949641E-01 (-0.8927991E-02)
number of electron 4283.9997711 magnetization
augmentation part 576.9411674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
2.1708 2.1470 2.1470 1.7783 1.7783 1.1158 0.8432 0.8432 0.8724 0.8724
0.6380 0.6380 0.4276 0.4276 0.4787 0.4787 0.3969 0.3969 0.2969 0.2969
0.3768 0.2613 0.2613 0.0584 0.2569 0.2567 0.2567 0.0841 0.1806 0.0985
0.1642 0.1358 0.1358 0.1444 0.1444 0.1423
free energy = -0.525675162004E+04 energy without entropy= -0.525677628679E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 13952
total energy-change (2. order) : 0.3330592E-02 (-0.6675885E-02)
number of electron 4283.9997713 magnetization
augmentation part 577.0736283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
2.2769 2.2769 2.2358 1.7838 1.7838 1.0967 0.9126 0.9126 0.8435 0.8435
0.6449 0.6449 0.4282 0.4282 0.4347 0.4347 0.5126 0.4858 0.2967 0.2967
0.3926 0.2660 0.2660 0.0584 0.2882 0.2882 0.2599 0.2182 0.0841 0.0985
0.1704 0.1704 0.1361 0.1361 0.1427 0.1427 0.1448
free energy = -0.525674828945E+04 energy without entropy= -0.525675316858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 12864
total energy-change (2. order) :-0.6533733E-02 (-0.3818652E-02)
number of electron 4283.9997712 magnetization
augmentation part 577.1125038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
2.3560 2.3566 2.3566 1.7902 1.7902 1.1443 0.9740 0.9740 0.8430 0.8430
0.7275 0.7275 0.5950 0.4282 0.4282 0.4807 0.4807 0.4370 0.2966 0.2966
0.3664 0.3664 0.2679 0.2679 0.0584 0.2742 0.2524 0.2524 0.0841 0.1888
0.1762 0.0985 0.1572 0.1359 0.1359 0.1436 0.1436 0.1425
free energy = -0.525675482318E+04 energy without entropy= -0.525674707006E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 13696
total energy-change (2. order) : 0.1488302E-01 (-0.2554370E-02)
number of electron 4283.9997712 magnetization
augmentation part 577.0959234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
2.4094 2.3743 2.3743 1.7918 1.7918 1.2414 0.9962 0.9962 0.8408 0.8408
0.8317 0.8317 0.5912 0.4280 0.4280 0.5015 0.5015 0.2967 0.2967 0.4331
0.3934 0.3934 0.3371 0.2661 0.2661 0.0584 0.2606 0.2606 0.2494 0.0841
0.1828 0.0985 0.1682 0.1360 0.1360 0.1563 0.1434 0.1434 0.1433
free energy = -0.525673994016E+04 energy without entropy= -0.525673028933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 13696
total energy-change (2. order) : 0.1063643E-01 (-0.4435593E-02)
number of electron 4283.9997712 magnetization
augmentation part 577.0211958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.3213 2.3213 2.3318 1.7873 1.7873 1.2499 0.8408 0.8408 1.0072 1.0072
0.8973 0.8973 0.7415 0.4278 0.4278 0.5067 0.5067 0.2967 0.2967 0.3866
0.3866 0.3981 0.3981 0.2654 0.2654 0.0584 0.2742 0.2742 0.2652 0.2255
0.0841 0.0985 0.1775 0.1775 0.1360 0.1360 0.1435 0.1435 0.1542 0.1427
free energy = -0.525672930373E+04 energy without entropy= -0.525673499525E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 14240
total energy-change (2. order) :-0.5457160E-02 (-0.2894628E-02)
number of electron 4283.9997710 magnetization
augmentation part 576.9478363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.2171 2.2171 2.2633 1.7810 1.7810 1.8074 1.0248 1.0248 0.8416 0.8416
0.8892 0.8892 0.6118 0.6118 0.4280 0.4280 0.5031 0.5031 0.4290 0.4290
0.2967 0.2967 0.3754 0.3754 0.2683 0.2683 0.0584 0.2678 0.2678 0.2590
0.2177 0.0841 0.0985 0.1835 0.1701 0.1360 0.1360 0.1434 0.1434 0.1553
0.1429
free energy = -0.525673476089E+04 energy without entropy= -0.525675202559E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 13240
total energy-change (2. order) :-0.2096020E-01 (-0.2376969E-02)
number of electron 4283.9997710 magnetization
augmentation part 576.9031135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
2.2212 2.2212 2.3398 1.7808 1.7808 1.8425 1.0549 1.0549 0.9134 0.9134
0.8425 0.8425 0.5857 0.5857 0.5501 0.5501 0.4282 0.4282 0.4409 0.4409
0.2967 0.2967 0.3903 0.3903 0.2667 0.2667 0.0584 0.2829 0.2829 0.2681
0.2396 0.2116 0.0841 0.0985 0.1767 0.1767 0.1360 0.1360 0.1434 0.1434
0.1546 0.1429
free energy = -0.525675572109E+04 energy without entropy= -0.525678568126E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 13512
total energy-change (2. order) : 0.1355146E-01 (-0.6945169E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.9081554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.3490 2.2371 2.2371 1.7806 1.7806 1.8131 1.0651 1.0651 0.9139 0.9139
0.8427 0.8427 0.5835 0.5835 0.5517 0.5517 0.4283 0.4283 0.4380 0.4380
0.2966 0.2966 0.3892 0.3892 0.2664 0.2664 0.2857 0.2857 0.0584 0.2659
0.2360 0.2150 0.0690 0.0841 0.0985 0.1766 0.1766 0.1360 0.1360 0.1544
0.1434 0.1434 0.1428
free energy = -0.525674216963E+04 energy without entropy= -0.525677425622E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 11848
total energy-change (2. order) :-0.3130570E-03 (-0.1593278E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.9009143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
2.3454 2.2758 2.2758 1.7804 1.7804 1.7449 1.0829 1.0829 0.9078 0.9078
0.8430 0.8430 0.5807 0.5807 0.5310 0.5310 0.4284 0.4284 0.4344 0.4344
0.2966 0.2966 0.3904 0.3904 0.2671 0.2671 0.0584 0.2060 0.2060 0.2830
0.2830 0.2634 0.2310 0.2146 0.0841 0.0985 0.1766 0.1766 0.1360 0.1360
0.1434 0.1434 0.1546 0.1429
free energy = -0.525674248268E+04 energy without entropy= -0.525677656783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 13288
total energy-change (2. order) : 0.2593407E-02 (-0.3652751E-04)
number of electron 4283.9997709 magnetization
augmentation part 576.8949934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
1.9525 1.9525 1.8881 1.2053 1.2053 1.1639 1.1639 1.0752 1.0752 0.5774
0.5774 0.6648 0.5535 0.5535 0.5452 0.5452 0.4477 0.3644 0.3644 0.2675
0.2675 0.2392 0.2392 0.2980 0.2980 0.0509 0.2704 0.2657 0.2657 0.2213
0.1163 0.1163 0.1775 0.1775 0.1691 0.1309 0.1309 0.1549 0.1483 0.1416
free energy = -0.525673988928E+04 energy without entropy= -0.525677487120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 14758
total energy-change (2. order) : 0.1779629E-01 (-0.3311806E-03)
number of electron 4283.9997710 magnetization
augmentation part 576.9274580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5700
2.0316 2.0316 1.9168 1.3482 1.3482 1.1809 1.1809 1.0845 1.0845 0.8054
0.8054 0.7318 0.5425 0.5425 0.5687 0.5687 0.4220 0.3961 0.3961 0.2318
0.2318 0.2670 0.2670 0.2856 0.2856 0.0507 0.2910 0.2910 0.2723 0.2289
0.2176 0.1173 0.1173 0.1773 0.1773 0.1698 0.1313 0.1313 0.1548 0.1426
0.1454
free energy = -0.525672209299E+04 energy without entropy= -0.525675010933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 12744
total energy-change (2. order) : 0.8684086E-02 (-0.5766746E-03)
number of electron 4283.9997710 magnetization
augmentation part 576.9179937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5724
2.1108 2.1108 1.7729 1.4344 1.4344 1.1856 1.1856 1.0652 1.0652 0.8495
0.8495 0.9057 0.5459 0.5459 0.5716 0.5716 0.4320 0.3980 0.3980 0.2662
0.2662 0.2709 0.2709 0.3057 0.3057 0.0528 0.2699 0.2565 0.2565 0.2108
0.2108 0.2082 0.1094 0.1365 0.1365 0.1307 0.1307 0.1416 0.1794 0.1676
0.1676 0.1547
free energy = -0.525671340890E+04 energy without entropy= -0.525674339083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 12396
total energy-change (2. order) : 0.7065446E-02 (-0.3852213E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.9003591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5767
2.1890 2.1890 1.5024 1.5024 1.4779 1.1881 1.1881 1.2252 1.0423 1.0423
0.8717 0.8717 0.5631 0.5631 0.5830 0.5830 0.4527 0.3897 0.3897 0.3029
0.3029 0.3672 0.3672 0.2947 0.2947 0.0562 0.2677 0.2623 0.2623 0.1151
0.1151 0.2123 0.2123 0.1095 0.2047 0.1303 0.1303 0.1417 0.1789 0.1742
0.1637 0.1637 0.1547
free energy = -0.525670634345E+04 energy without entropy= -0.525673873842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) : 0.1212739E-01 (-0.2612454E-03)
number of electron 4283.9997710 magnetization
augmentation part 576.9209702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
2.2988 2.2988 1.5360 1.5360 1.4585 1.4585 1.1746 1.1746 0.8776 0.8776
0.9619 0.9619 0.5789 0.5789 0.5027 0.5027 0.5276 0.5276 0.4531 0.2955
0.2955 0.3654 0.3654 0.3010 0.3010 0.0522 0.1825 0.1825 0.2891 0.2891
0.2710 0.2300 0.2241 0.1168 0.1199 0.1199 0.1416 0.1437 0.1437 0.1877
0.1547 0.1792 0.1765 0.1670
free energy = -0.525669421606E+04 energy without entropy= -0.525672269466E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 11854
total energy-change (2. order) : 0.6199456E-02 (-0.2780977E-03)
number of electron 4283.9997710 magnetization
augmentation part 576.9254672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5572
2.3792 2.3792 1.5928 1.2090 1.2090 1.2598 1.2598 0.9730 0.9730 0.7210
0.7210 0.5436 0.5436 0.5888 0.5888 0.4286 0.3509 0.3509 0.2644 0.2644
0.3092 0.3092 0.1879 0.1879 0.0568 0.2759 0.2759 0.2431 0.0919 0.2213
0.1307 0.1307 0.1345 0.1345 0.1413 0.1548 0.1797 0.1797 0.1692 0.1725
free energy = -0.525668801660E+04 energy without entropy= -0.525671403731E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 15384
total energy-change (2. order) : 0.1406414E-02 (-0.4403201E-02)
number of electron 4283.9997708 magnetization
augmentation part 576.8091282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5560
2.3730 2.3730 1.6785 1.2243 1.2243 1.2965 1.2965 0.9647 0.9647 0.7331
0.7331 0.5622 0.5622 0.5942 0.5942 0.4237 0.2688 0.2688 0.3458 0.3458
0.3134 0.3134 0.2562 0.2562 0.2852 0.2852 0.0599 0.2452 0.1014 0.1014
0.1256 0.1256 0.2154 0.1377 0.1377 0.1812 0.1812 0.1737 0.1687 0.1546
0.1501
free energy = -0.525668661019E+04 energy without entropy= -0.525672418494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 53) ---------------------------------------
eigenvalue-minimisations : 13758
total energy-change (2. order) : 0.1061297E-01 (-0.5034109E-03)
number of electron 4283.9997708 magnetization
augmentation part 576.8394657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5601
2.3876 2.3876 1.8348 1.3965 1.3965 1.1972 1.1972 1.0000 1.0000 0.7516
0.7516 0.6271 0.6271 0.5466 0.5466 0.3822 0.3822 0.3075 0.3075 0.3348
0.3348 0.1702 0.1702 0.2979 0.2979 0.2460 0.2460 0.0706 0.0706 0.2657
0.2515 0.1198 0.1198 0.2156 0.1376 0.1376 0.1491 0.1549 0.1811 0.1811
0.1743 0.1688
free energy = -0.525667599722E+04 energy without entropy= -0.525670778620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 54) ---------------------------------------
eigenvalue-minimisations : 12000
total energy-change (2. order) : 0.5839378E-02 (-0.3367964E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.8564719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5606
2.4268 2.4268 1.7979 1.4265 1.4265 1.2054 1.2054 1.0218 1.0218 0.7731
0.7731 0.5615 0.5615 0.6296 0.6296 0.3020 0.3020 0.3960 0.3215 0.3215
0.3437 0.3285 0.3285 0.2503 0.2503 0.2780 0.2780 0.0621 0.2661 0.2463
0.0840 0.1211 0.1211 0.1139 0.2159 0.1383 0.1383 0.1831 0.1831 0.1740
0.1688 0.1543 0.1490
free energy = -0.525667015784E+04 energy without entropy= -0.525669780826E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 55) ---------------------------------------
eigenvalue-minimisations : 11632
total energy-change (2. order) : 0.1115505E-02 (-0.1719089E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.8467606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
2.6442 2.6442 1.7919 1.6045 1.6045 1.1910 1.1910 1.0586 1.0586 0.8223
0.8223 0.5184 0.5184 0.6069 0.6069 0.5965 0.5965 0.3892 0.3892 0.3045
0.3045 0.3437 0.3437 0.2701 0.2701 0.0578 0.1831 0.1831 0.0804 0.2527
0.2527 0.2393 0.2393 0.1235 0.1235 0.2125 0.1373 0.1373 0.1422 0.1547
0.1809 0.1809 0.1688 0.1733
free energy = -0.525666904234E+04 energy without entropy= -0.525669756852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 56) ---------------------------------------
eigenvalue-minimisations : 15296
total energy-change (2. order) : 0.3445084E-02 (-0.1397503E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.8596606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5576
2.6075 2.6075 1.4054 1.4054 1.4626 0.9979 0.9979 0.9405 0.9405 0.6081
0.6081 0.5886 0.5886 0.5476 0.5476 0.2353 0.2353 0.3721 0.3721 0.3857
0.0371 0.0413 0.3170 0.3170 0.2911 0.2911 0.1016 0.2654 0.2654 0.2197
0.2197 0.1263 0.2065 0.1398 0.1532 0.1546 0.1826 0.1809 0.1669 0.1722
free energy = -0.525666559725E+04 energy without entropy= -0.525669158896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 57) ---------------------------------------
eigenvalue-minimisations : 13856
total energy-change (2. order) :-0.9708984E-03 (-0.1375803E-02)
number of electron 4283.9997709 magnetization
augmentation part 576.7872637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5573
2.5858 2.5858 1.3973 1.3973 1.2587 1.0280 1.0280 0.9293 0.9293 0.8138
0.6026 0.6026 0.6122 0.6122 0.5659 0.5659 0.3812 0.3812 0.2312 0.2312
0.4040 0.0346 0.0382 0.2768 0.2768 0.3062 0.1035 0.2249 0.2249 0.2568
0.2568 0.1244 0.2219 0.2077 0.1399 0.1541 0.1562 0.1816 0.1816 0.1666
0.1722
free energy = -0.525666656815E+04 energy without entropy= -0.525668745452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 58) ---------------------------------------
eigenvalue-minimisations : 12320
total energy-change (2. order) : 0.3194563E-02 (-0.7745115E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.8060670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5589
2.5776 2.5776 1.3899 1.3899 1.3914 1.3914 1.0363 1.0363 0.6782 0.6782
0.7194 0.7194 0.5572 0.5572 0.5426 0.5426 0.2593 0.2593 0.4072 0.4072
0.4080 0.0360 0.0399 0.3121 0.2266 0.2266 0.2690 0.2690 0.2840 0.2521
0.2521 0.1063 0.1234 0.2017 0.2017 0.1398 0.1561 0.1541 0.1666 0.1799
0.1790 0.1724
free energy = -0.525666337359E+04 energy without entropy= -0.525668410545E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 59) ---------------------------------------
eigenvalue-minimisations : 14256
total energy-change (2. order) : 0.4320106E-02 (-0.2734419E-03)
number of electron 4283.9997709 magnetization
augmentation part 576.8256663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5625
2.6256 2.6256 1.3665 1.3665 1.4594 1.4594 1.0480 1.0480 0.6730 0.6730
0.7132 0.7132 0.5455 0.5455 0.5425 0.5425 0.3202 0.3202 0.4474 0.4474
0.4334 0.0368 0.0477 0.3229 0.3112 0.3112 0.2554 0.2554 0.2672 0.2672
0.1988 0.1988 0.1095 0.1230 0.2212 0.1398 0.1966 0.1541 0.1560 0.1806
0.1806 0.1666 0.1724
free energy = -0.525665905348E+04 energy without entropy= -0.525667626743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 60) ---------------------------------------
eigenvalue-minimisations : 12816
total energy-change (2. order) : 0.3131190E-02 (-0.4030589E-03)
number of electron 4283.9997710 magnetization
augmentation part 576.8500763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
2.6637 2.6637 1.3501 1.3501 1.4540 1.4540 1.1091 1.1091 0.9482 0.7134
0.7134 0.5447 0.5447 0.5840 0.5540 0.5540 0.5261 0.5261 0.3129 0.3129
0.4127 0.3783 0.3783 0.0367 0.0477 0.3070 0.2024 0.2024 0.2577 0.2577
0.2607 0.2607 0.1105 0.1232 0.2272 0.2163 0.1399 0.1542 0.1559 0.1666
0.1874 0.1801 0.1801 0.1722
free energy = -0.525665592229E+04 energy without entropy= -0.525666834083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 61) ---------------------------------------
eigenvalue-minimisations : 13000
total energy-change (2. order) : 0.9287589E-03 (-0.3079608E-03)
number of electron 4283.9997710 magnetization
augmentation part 576.8635432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
1.9652 1.9652 1.4043 1.4043 1.2065 1.2065 1.0353 1.0353 0.5780 0.5780
0.6732 0.6732 0.5118 0.5118 0.4440 0.4440 0.4813 0.0337 0.0493 0.3682
0.3418 0.3418 0.3135 0.2552 0.2552 0.1862 0.1862 0.2589 0.2473 0.1257
0.2190 0.1460 0.1504 0.1504 0.2007 0.1614 0.1807 0.1807 0.1745 0.1745
free energy = -0.525665499353E+04 energy without entropy= -0.525666454459E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 62) ---------------------------------------
eigenvalue-minimisations : 12704
total energy-change (2. order) : 0.9169221E-03 (-0.2202719E-03)
number of electron 4283.9997710 magnetization
augmentation part 576.8519687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5285
2.0012 2.0012 1.6388 1.6388 1.1928 1.1928 0.9577 0.9577 0.7326 0.7326
0.5486 0.5486 0.5492 0.5492 0.4842 0.4842 0.4158 0.4158 0.0336 0.0492
0.3645 0.3370 0.3070 0.2590 0.2590 0.2763 0.2535 0.2535 0.1869 0.1869
0.1259 0.2205 0.1458 0.1512 0.1512 0.1997 0.1628 0.1761 0.1761 0.1790
0.1732
free energy = -0.525665407661E+04 energy without entropy= -0.525666606827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 63) ---------------------------------------
eigenvalue-minimisations : 12744
total energy-change (2. order) : 0.3404455E-03 (-0.9440657E-04)
number of electron 4283.9997710 magnetization
augmentation part 576.8465971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
2.0168 2.0168 1.8866 1.6533 1.1932 1.1932 0.9281 0.9281 0.8046 0.8046
0.5996 0.5996 0.5078 0.5078 0.5117 0.5117 0.4277 0.4277 0.0334 0.0486
0.3711 0.3252 0.2633 0.2633 0.3068 0.2784 0.2784 0.2529 0.2529 0.1790
0.1790 0.1256 0.2232 0.1442 0.1570 0.1570 0.1592 0.1951 0.1766 0.1766
0.1790 0.1734
free energy = -0.525665373616E+04 energy without entropy= -0.525666589397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 64) ---------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) : 0.2104492E-03 (-0.4001380E-04)
number of electron 4283.9997710 magnetization
augmentation part 576.8464976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5387
2.0725 1.9846 1.9846 1.6101 1.2526 1.2526 0.9248 0.9248 0.8158 0.8158
0.6940 0.6940 0.5044 0.5044 0.5055 0.5055 0.4438 0.4438 0.0333 0.0478
0.3579 0.3381 0.3381 0.3256 0.3068 0.2729 0.2729 0.2587 0.1252 0.1669
0.1669 0.2427 0.2220 0.2220 0.1431 0.1982 0.1572 0.1682 0.1682 0.1677
0.1753 0.1753 0.1797
free energy = -0.525665352572E+04 energy without entropy= -0.525666574897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 65) ---------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) : 0.1511467E-03 (-0.2118193E-04)
number of electron 4283.9997710 magnetization
augmentation part 576.8485854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5420
1.9801 1.9801 2.0281 1.5558 1.3366 1.3366 0.9306 0.9306 0.8273 0.8273
0.7601 0.7601 0.5566 0.5566 0.4719 0.4719 0.5059 0.5059 0.0290 0.0477
0.3551 0.3551 0.3471 0.3471 0.2965 0.2965 0.1758 0.1758 0.2797 0.2463
0.2463 0.2485 0.1250 0.2219 0.2158 0.1438 0.1556 0.1556 0.1942 0.1690
0.1690 0.1759 0.1759 0.1795
free energy = -0.525665337457E+04 energy without entropy= -0.525666546234E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 66) ---------------------------------------
eigenvalue-minimisations : 9568
total energy-change (2. order) : 0.1128821E-03 (-0.1310948E-04)
number of electron 4283.9997710 magnetization
augmentation part 576.8493451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
2.0187 1.7444 1.7444 1.7012 1.2310 1.2310 0.9533 0.8234 0.8234 0.6708
0.6708 0.6231 0.5456 0.5456 0.4813 0.4813 0.4118 0.4118 0.0233 0.0483
0.3404 0.3404 0.3042 0.3042 0.1343 0.1343 0.2526 0.2526 0.2455 0.2298
0.2206 0.1432 0.2115 0.1571 0.1571 0.1744 0.1801 0.1801 0.1812 0.1841
free energy = -0.525665326169E+04 energy without entropy= -0.525666518702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 67) ---------------------------------------
eigenvalue-minimisations : 10944
total energy-change (2. order) : 0.7228734E-04 (-0.8629128E-04)
number of electron 4283.9997710 magnetization
augmentation part 576.8524797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
2.0610 1.7584 1.7584 1.6892 1.2486 1.2486 0.8581 0.8581 0.9521 0.7337
0.6419 0.6419 0.5336 0.5336 0.5004 0.5004 0.4111 0.4111 0.0210 0.0383
0.3596 0.3596 0.3248 0.3038 0.3038 0.1310 0.1310 0.2551 0.2551 0.2442
0.2195 0.2195 0.1428 0.1565 0.1565 0.2101 0.1744 0.1800 0.1800 0.1811
0.1842
free energy = -0.525665318940E+04 energy without entropy= -0.525666530582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 68) ---------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) : 0.7487123E-04 (-0.2330927E-04)
number of electron 4283.9997710 magnetization
augmentation part 576.8497228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5414
2.0652 1.7602 1.7602 1.6870 1.2235 1.2235 1.1248 0.8536 0.8536 0.9441
0.5385 0.5385 0.5878 0.5878 0.5039 0.5039 0.4798 0.4193 0.4193 0.0236
0.0406 0.3327 0.3327 0.2934 0.2934 0.3155 0.2588 0.2588 0.1499 0.1499
0.2464 0.1425 0.2154 0.2047 0.2047 0.1523 0.1556 0.1769 0.1769 0.1833
0.1823 0.1740
free energy = -0.525665311453E+04 energy without entropy= -0.525666567101E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 69) ---------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.1267402E-04 (-0.6365162E-05)
number of electron 4283.9997710 magnetization
augmentation part 576.8507706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
2.0655 1.8334 1.8334 1.5351 1.5351 1.2779 1.2779 0.9383 0.8496 0.8496
0.5734 0.5734 0.5738 0.5738 0.5303 0.5303 0.4369 0.4369 0.4280 0.4280
0.0247 0.0413 0.3437 0.3437 0.3087 0.3087 0.1394 0.1394 0.2774 0.2599
0.2599 0.2486 0.1427 0.2113 0.2070 0.2070 0.1553 0.1553 0.1744 0.1795
0.1795 0.1821 0.1840
free energy = -0.525665310185E+04 energy without entropy= -0.525666564738E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 70) ---------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) : 0.5531765E-05 (-0.2548074E-05)
number of electron 4283.9997710 magnetization
augmentation part 576.8507706 magnetization
free energy = -0.525665309632E+04 energy without entropy= -0.525666553066E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1707 1.0406 1.0638 0.7215 1.0397 0.7089
(the norm of the test charge is 1.0000)
1 -35.1417 2 -35.1391 3 -34.4959 4 -34.3677 5 -34.3712
6 -34.3682 7 -35.1697 8 -35.3568 9 -34.5033 10 -34.3678
11 -34.3711 12 -34.3685 13 -35.1258 14 -35.0259 15 -34.4906
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26 -35.1409 27 -34.5006 28 -34.3666 29 -34.3715 30 -34.3657
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 19788.89870 19788.89870 19788.89870
Ewald 37317.88280 35057.90927************ 911.71787 -7912.60650 1637.77890
Hartree163047.68474162311.58316************ 271.31856 -4944.26751 116.15471
E(xc) -20365.13318-20371.25852-20397.01335 0.23134 -9.89454 -0.71054
Local ************************283446.02790 -1175.53573 12854.93619 -1692.63032
n-local-12062.25187-11965.67361-11821.02632 41.73064 -4.43518 37.02836
augment 7266.07550 7222.69440 7125.29979 4.39927 -9.12180 -5.45930
Kinetic 79569.82233 79421.75105 79308.27914 1.15895 -14.06604 -87.17647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 154.5077764 115.1574675 98.6492163 55.0209050 -39.4553946 4.9853398
in kB 39.5183974 29.4537833 25.2314739 14.0726767 -10.0914918 1.2750985
external PRESSURE = 31.4012182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6264.14
direct lattice vectors reciprocal lattice vectors
10.287197245 0.216731301 -0.042136712 0.097195067 0.000699474 0.000389764
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.737E+01 -.821E+01 0.687E+03 -.729E+01 0.797E+01 -.694E+03 0.129E-01 0.593E+00 0.750E+01 -.104E-02 0.928E-03 -.270E-01
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0.109E+02 -.285E+01 -.335E+03 -.110E+02 0.301E+01 0.335E+03 0.488E-01 -.243E+00 0.747E-01 -.246E-02 -.117E-02 -.103E-01
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0.200E+01 -.190E+02 0.700E+03 -.212E+01 0.193E+02 -.708E+03 -.234E+00 -.119E+00 0.789E+01 -.182E-04 0.172E-02 -.292E-01
0.808E+01 -.417E+01 0.156E+03 -.819E+01 0.431E+01 -.155E+03 0.131E+00 -.283E+00 -.579E+00 -.234E-02 -.510E-03 -.199E-01
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0.581E+00 0.730E+01 0.688E+03 0.384E-01 -.755E+01 -.695E+03 -.904E+00 0.334E+00 0.710E+01 0.296E-04 0.110E-02 -.274E-01
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0.188E+01 -.745E+01 -.341E+03 -.167E+01 0.753E+01 0.342E+03 -.302E+00 -.424E-01 -.197E+00 0.999E-03 0.759E-03 -.110E-01
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0.106E+02 -.189E+02 -.832E+03 -.110E+02 0.187E+02 0.837E+03 0.243E+00 0.306E+00 -.504E+01 0.279E-03 0.346E-03 -.697E-02
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-----------------------------------------------------------------------------------------------
0.751E+01 -.340E+01 -.220E+03 -.359E-11 0.448E-11 0.400E-10 -.758E+01 0.339E+01 0.221E+03 -.763E-02 -.805E-02 -.990E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-0.02095 12.66299 31.83002 -0.625204 -0.082183 -0.139103
0.11691 13.67733 6.06778 -1.580038 -0.957608 -1.784099
0.07035 14.42855 11.09635 -0.170802 0.134682 0.409593
0.07836 10.24929 16.32514 -0.042404 0.109536 0.015364
0.05228 11.04402 21.52280 -0.046013 0.102650 0.028710
0.02712 11.83865 26.72163 -0.066926 0.165105 -0.034419
5.12225 12.77098 31.80643 -0.348577 0.047432 -0.233920
5.27059 13.77097 6.10366 -1.912142 -1.125988 -2.776787
5.21375 14.53708 11.07579 -0.185353 0.114005 0.403322
5.22195 10.35767 16.30405 -0.042654 0.110658 0.016063
5.19588 11.15235 21.50173 -0.046361 0.103251 0.029095
5.17084 11.94699 26.70063 -0.070213 0.164360 -0.038861
0.01340 7.69244 31.86432 -0.536019 0.101079 -0.213315
0.14442 8.70115 6.07294 -1.162633 -1.083988 -1.440705
0.10596 9.46034 11.12903 -0.183534 0.134910 0.327392
0.11403 5.28102 16.35709 -0.044217 0.107385 0.017585
0.08778 6.07559 21.55476 -0.046512 0.101366 0.029269
0.06273 6.87032 26.75346 -0.067717 0.152525 -0.023542
5.15880 7.80402 31.84205 -0.351912 0.139059 -0.400099
5.29329 8.80081 6.09795 -1.165614 -1.294469 -2.022797
5.24934 9.56859 11.10842 -0.192511 0.123724 0.329170
5.25761 5.38943 16.33603 -0.043725 0.108373 0.016955
5.23137 6.18395 21.53370 -0.044928 0.102020 0.030165
5.20626 6.97860 26.73237 -0.067298 0.157457 -0.026203
0.04864 2.72268 31.89754 -0.444751 0.151280 -0.247199
0.19784 3.74111 6.11030 -1.661778 -0.774586 -1.643727
0.14132 4.49132 11.16145 -0.162937 0.153103 0.331081
0.14966 0.31271 16.38914 -0.043116 0.107462 0.014540
0.12346 1.10724 21.58676 -0.047304 0.103458 0.032945
0.09842 1.90191 26.78561 -0.069033 0.158264 -0.026394
5.19699 2.83458 31.87162 -0.390799 0.196357 -0.239592
5.35419 3.85759 6.13873 -2.414789 -1.636449 -2.360908
5.28490 4.59973 11.14049 -0.195089 0.139864 0.373195
5.29328 0.42107 16.36806 -0.043637 0.109793 0.014271
5.26709 1.21558 21.56570 -0.045179 0.101639 0.033549
5.24207 2.01029 26.76457 -0.072218 0.158778 -0.027463
2.51068 10.43244 32.36529 0.174053 -0.027259 -0.816989
2.60876 11.42965 6.46639 0.038569 -0.228858 -0.089398
2.57131 12.23993 11.61245 0.028420 -0.060877 0.162620
2.54400 13.03616 16.80986 -0.015093 0.043198 -0.001712
2.51728 13.83033 22.00760 -0.034446 0.052390 0.008879
2.49113 14.62381 27.20713 0.036132 0.008989 -0.032749
7.65365 10.54103 32.34371 0.412363 -0.001832 -0.673122
7.76083 11.53913 6.44013 0.347913 -0.309602 -0.234572
7.71526 12.34795 11.59155 0.035490 -0.063053 0.156594
7.68759 13.14453 16.78881 -0.015732 0.043665 -0.002161
7.66095 13.93869 21.98654 -0.035511 0.052346 0.008955
7.63477 14.73215 27.18599 0.037830 0.004182 -0.032595
2.54767 5.46617 32.39783 0.328769 -0.088316 -0.774828
2.64924 6.45609 6.50306 -0.134097 0.020478 -0.293674
2.60715 7.27123 11.64496 0.016140 -0.047908 0.143731
2.57965 8.06797 16.84163 -0.015517 0.046283 0.001581
2.55293 8.86213 22.03954 -0.025779 0.047853 0.005996
2.52648 9.65566 27.23869 0.037801 -0.000628 -0.028679
7.69261 5.57386 32.37752 0.461894 -0.044749 -0.686427
7.79123 6.57100 6.47044 0.461862 -0.139270 -0.218049
7.75100 7.37936 11.62399 0.030040 -0.057024 0.145178
7.72318 8.17640 16.82057 -0.016074 0.046086 0.001981
7.69656 8.97052 22.01848 -0.027123 0.047642 0.005892
7.67016 9.76405 27.21762 0.034676 -0.004048 -0.026596
2.58226 0.49373 32.43304 0.227577 0.082599 -0.821644
2.67311 1.48437 6.53213 0.076452 -0.124614 -0.116511
2.64279 2.30280 11.67687 0.026601 -0.066213 0.163304
2.61539 3.09957 16.87395 -0.012257 0.047101 -0.002069
2.58846 3.89379 22.07157 -0.031845 0.046350 0.009435
2.56232 4.68690 27.27120 0.034032 0.004108 -0.027403
7.72994 0.60592 32.41276 0.346175 -0.021494 -0.683612
7.82349 1.59035 6.50425 0.269893 -0.221612 -0.233398
7.78648 2.41093 11.65594 0.045610 -0.074089 0.176220
7.75902 3.20792 16.85287 -0.014972 0.048170 -0.000915
7.73211 4.00213 22.05048 -0.029148 0.044524 0.007846
7.70594 4.79518 27.25014 0.034279 0.003325 -0.028772
4.64312 10.89597 34.65107 0.900633 1.187339 1.499322
2.15794 13.11975 34.33017 -0.019415 -0.155265 0.447723
4.75674 11.92092 8.87163 -0.217525 -0.071217 0.771415
2.25164 14.06276 8.52328 0.095868 -0.351983 0.442421
4.74337 12.73309 14.02838 -0.098189 0.034024 0.027738
2.22368 14.84136 13.67813 0.045701 0.049507 -0.025775
4.71755 13.52824 19.22627 -0.074096 0.064080 0.051677
2.23315 10.66561 18.90894 0.070802 0.014508 0.005209
4.69172 14.32197 24.42404 -0.085703 0.034808 0.067469
2.20566 11.45931 24.10692 0.049809 0.020440 0.006820
4.69330 10.14341 29.65500 -0.309945 0.229626 -0.389195
2.18358 12.26189 29.29798 0.317872 0.011334 -0.424164
9.80326 11.00199 34.68380 0.308923 0.968060 0.917035
7.30300 13.22477 34.30667 0.079290 -0.130270 0.443352
9.90437 12.03141 8.84554 -0.110876 0.012583 0.590745
7.40281 14.17408 8.50401 0.228527 -0.410416 0.581878
9.88701 12.84153 14.00726 -0.095836 0.034077 0.028285
7.36729 14.94974 13.65697 0.046248 0.047165 -0.022515
9.86114 13.63660 19.20523 -0.073609 0.064266 0.051092
7.37675 10.77397 18.88786 0.070683 0.014753 0.005235
9.83526 14.43034 24.40302 -0.085045 0.035430 0.067690
7.34928 11.56770 24.08589 0.048543 0.020400 0.004956
9.83721 10.25193 29.63352 -0.339823 0.215875 -0.294702
7.32723 12.37003 29.27685 0.360508 0.017275 -0.397168
4.69717 5.98255 34.68787 -0.325196 0.123077 1.345355
2.20049 8.15052 34.37320 -0.195048 -0.053476 0.112378
4.79450 6.95069 8.90626 -0.172833 0.133771 0.571758
2.28822 9.09552 8.56261 -0.093543 -0.500520 0.136947
4.77914 7.76467 14.06054 -0.090926 0.031964 0.026656
2.25928 9.87258 13.71018 0.045380 0.049484 -0.028234
4.75314 8.55943 19.25814 -0.071403 0.066316 0.049875
2.26871 5.69717 18.94081 0.070095 0.014231 0.006873
4.72738 9.35385 24.45610 -0.090206 0.035282 0.064047
2.24141 6.49144 24.13882 0.048487 0.014247 0.006884
4.72906 5.17454 29.68686 -0.335828 0.257525 -0.329024
2.21925 7.29291 29.32974 0.310368 0.023561 -0.379629
9.85933 6.07169 34.72090 -0.276506 0.175600 0.636703
7.33979 8.25797 34.35589 0.447383 -0.132211 -0.001821
9.94106 7.06162 8.88209 -0.037121 0.169183 0.335883
7.43767 9.20396 8.54399 0.099896 -0.497379 0.238051
9.92272 7.87297 14.03939 -0.085640 0.037803 0.025834
7.40282 9.98095 13.68901 0.047806 0.048649 -0.025971
9.89676 8.66779 19.23710 -0.070992 0.066194 0.049549
7.41235 5.80551 18.91976 0.070598 0.013894 0.006696
9.87093 9.46221 24.43508 -0.087179 0.036047 0.060750
7.38503 6.59981 24.11774 0.046145 0.013575 0.006778
9.87266 5.28302 29.66582 -0.330436 0.224068 -0.286169
7.36287 7.40137 29.30881 0.345215 0.017068 -0.375376
4.71025 0.98299 34.66060 0.473542 0.876574 2.148054
2.23011 3.18484 34.38730 -0.011400 -0.338153 0.540986
4.83127 1.98237 8.93736 -0.229817 0.140265 0.625362
2.32757 4.12553 8.59677 0.005168 -0.358405 0.192371
4.81471 2.79654 14.09235 -0.098885 0.029535 0.036887
2.29488 4.90432 13.74221 0.046910 0.051470 -0.023551
4.78887 3.59123 19.29019 -0.072032 0.067382 0.047296
2.30431 0.72885 18.97297 0.069845 0.012804 0.008657
4.76290 4.38554 24.48791 -0.079506 0.034231 0.069047
2.27716 1.52318 24.17098 0.041223 0.011342 0.006231
4.76458 0.20583 29.71931 -0.329818 0.318937 -0.394853
2.25441 2.32450 29.36196 0.329117 0.029117 -0.366398
9.87074 1.08622 34.71247 0.266812 0.349133 0.857495
7.39136 3.28689 34.36843 -0.084049 -0.312502 0.421044
9.97633 2.09032 8.91241 -0.017090 0.261395 0.535501
7.47418 4.23376 8.57832 0.261258 -0.332078 0.370175
9.95830 2.90496 14.07136 -0.094525 0.029615 0.031988
7.43848 5.01275 13.72107 0.044537 0.052386 -0.019521
9.93244 3.69959 19.26916 -0.073482 0.067452 0.049783
7.44793 0.83723 18.95190 0.069708 0.012899 0.008205
9.90649 4.49391 24.46688 -0.079531 0.033775 0.067225
7.42078 1.63154 24.14993 0.041405 0.012344 0.006329
9.90834 0.31417 29.69820 -0.345541 0.277454 -0.348353
7.39807 2.43305 29.34111 0.350168 0.017402 -0.385316
1.37704 13.95299 32.71123 -0.278963 0.422709 -0.429408
3.88515 14.48291 31.58415 0.244772 -0.097497 0.417727
3.21504 9.83113 34.19207 -1.600192 -0.474019 -0.784421
0.72079 14.31104 35.39209 0.454589 0.800094 1.698347
3.50793 11.97648 33.09209 0.100188 -0.157003 -0.370907
1.41241 11.22524 31.12011 -0.122780 -0.043075 0.227807
0.91978 11.60963 33.68552 0.813862 0.459499 -0.730816
3.83520 12.63543 35.65179 -0.701903 -0.954314 0.524531
1.43216 9.94515 6.58631 1.942865 2.378925 0.295836
4.03303 10.50016 5.49750 -0.639372 0.803019 -1.258150
3.28081 10.81934 8.08075 -0.023714 0.235954 -0.327237
0.84370 10.28401 9.29467 0.088521 0.144883 -0.128851
3.65717 12.99217 6.94261 -1.347720 -0.447914 0.533255
1.47538 12.35425 5.04120 -0.152061 1.483187 -0.925223
1.01837 12.63119 7.51475 0.957531 -0.892301 1.154640
3.97731 13.65561 9.56698 0.016894 0.054787 -0.357380
1.45901 10.79120 11.86165 -0.179482 -0.131158 -0.001827
3.98849 11.30658 10.77288 0.141875 -0.050420 -0.288537
3.26695 11.61368 13.29736 0.079704 0.067681 0.042916
0.81313 11.07977 14.50408 0.044338 -0.016044 0.177190
3.58488 13.77025 12.21135 0.028220 0.098063 -0.042430
1.48567 13.01438 10.25863 -0.136732 -0.160073 -0.358312
0.99763 13.41117 12.75633 0.186604 -0.180700 -0.293678
3.95483 14.45633 14.77958 0.002129 0.062581 0.058526
1.43241 11.58690 17.05547 -0.134516 -0.069227 0.013573
3.95918 12.10152 15.97530 -0.005358 0.046108 -0.021986
3.23963 12.40747 18.49442 0.087634 0.091596 0.058265
0.78664 11.87394 19.70023 0.054987 -0.012329 0.109992
3.55856 14.56490 17.40803 -0.047043 0.067313 0.030331
1.45865 13.80792 15.46615 -0.070500 -0.201413 -0.135862
0.97079 14.20623 17.95539 0.186070 -0.185638 -0.180638
3.96367 10.28221 20.00955 0.005152 0.048047 0.057412
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2.09448 6.86857 1.00157 -0.106047 -0.092313 -0.674355
3.93194 7.06579 39.72609 0.049506 0.098006 0.718375
1.97020 6.62631 37.70678 -0.092958 -0.174024 0.186614
4.07499 7.27428 3.06573 0.107417 -0.138458 0.006548
4.39159 5.25750 1.01929 0.060501 0.117279 -0.317929
6.23345 5.47031 39.71739 0.215363 0.052228 0.145287
4.24849 4.97875 37.73067 0.045088 0.080426 -0.145184
6.38374 5.75077 3.12280 0.007518 0.579472 0.730130
6.68134 3.66132 1.00498 0.322143 -0.007563 -0.294324
8.52688 3.86017 39.72557 0.145234 0.054076 0.614129
6.49722 3.45669 37.66598 0.143366 0.235222 -0.744288
8.65729 4.12114 3.08989 0.443523 0.298619 0.282736
8.98593 2.04566 1.00961 -0.073198 0.002215 -0.224347
8.83855 1.86458 37.64293 -0.190056 0.345611 -1.207624
1.03689 12.80613 39.69840 -0.028252 -0.038492 0.092954
1.22402 13.00062 3.13618 0.092645 -0.249035 1.984797
1.48480 10.99415 0.97992 0.029242 -0.057161 -0.574583
3.33077 11.19553 39.70357 -0.177273 -0.061476 0.114434
1.35194 10.72153 37.64662 -0.070459 -0.453735 -0.128187
3.49489 11.42268 3.13047 0.268352 -0.610294 1.222220
3.78912 9.38514 0.98779 -0.295936 0.079086 0.032995
5.62855 9.60050 39.69609 -0.081093 -0.039465 0.526735
3.65667 9.10426 37.62664 -0.145766 -0.292744 -0.508066
5.77595 9.87505 3.00843 -0.329641 0.075880 -0.082340
6.07558 7.78717 0.99247 0.099159 -0.086102 -0.420899
7.91887 7.98782 39.70750 0.148673 0.087883 0.447398
5.91419 7.57524 37.65644 -0.093305 -0.100586 0.065845
8.02848 8.20076 3.09247 -0.166349 -0.208753 0.834439
8.38414 6.17516 0.98971 -0.041531 0.090753 -0.408830
8.21505 5.94008 37.67592 -0.040901 0.215896 0.140686
3.18977 13.51770 0.95551 -0.424900 -0.173123 -0.155320
5.02954 13.72390 39.67599 -0.010590 -0.181190 1.134227
3.09116 13.26133 37.58758 -0.004926 -0.283213 -1.201829
5.16813 13.98258 2.92520 -0.022377 0.290102 0.310500
5.47623 11.91158 0.96589 0.018186 -0.101178 -0.629322
7.32188 12.11595 39.68370 0.205281 0.076304 -0.063047
5.32195 11.71274 37.67947 -0.131265 -0.279071 -0.243052
7.43038 12.34531 3.16082 -0.495677 0.233536 2.337512
7.78345 10.29860 0.95514 0.127374 0.125783 -0.353778
9.62124 10.51120 39.68303 0.028789 0.005597 0.027989
7.59500 10.04462 37.64170 -0.286219 0.153949 -0.067325
9.75224 10.76150 3.12635 -0.486205 -0.227325 1.946563
10.07620 8.69675 0.96766 -0.005283 0.020061 0.286964
9.92432 8.44338 37.51119 -0.222823 -0.167083 -2.052955
7.18084 14.43001 0.92413 0.307879 0.106139 -0.183667
9.02511 14.64202 39.65811 0.075272 0.084541 0.281336
6.98838 14.20914 37.58629 -0.311993 0.180025 -0.965478
9.15716 14.92280 3.08414 0.037172 0.249107 1.608968
9.47867 12.82933 0.93243 -0.069386 0.060590 0.132338
9.32661 12.61346 37.52800 -0.411752 -0.090758 -1.588427
0.56570 2.03789 37.64548 0.348044 -0.122060 -0.018688
0.68920 2.28659 1.05420 0.107136 -0.044897 0.427241
0.99333 0.19650 3.16559 0.219807 -0.248795 0.013027
2.85260 0.43412 37.62618 0.280229 -0.275413 0.068699
0.83926 -0.02735 39.77499 0.072693 -0.098071 -0.236786
2.98860 0.67686 1.07090 -0.015096 -0.012679 0.419553
-0.04602 6.15885 37.60799 0.040068 -0.182878 -0.016823
0.09159 6.41436 1.03751 -0.009420 -0.015433 0.483733
0.39423 4.33639 3.18530 0.238308 -0.086621 0.277965
2.26975 4.56696 37.63694 0.301587 -0.196920 0.213262
0.23736 4.10043 39.74625 0.017651 -0.067291 -0.366656
2.38739 4.80392 1.04365 0.029898 -0.007923 0.172868
2.74313 2.75459 3.07456 0.127981 0.044149 -0.434289
4.58765 2.97938 37.77405 -0.074853 -0.152350 0.726487
2.53022 2.49051 39.74188 0.123711 -0.050741 0.016293
4.68870 3.20230 1.04584 -0.011451 -0.115960 -0.328471
4.98786 1.12473 3.10511 0.285762 0.153203 -0.490475
6.84020 1.35358 37.59788 -0.099171 0.416076 -0.128234
4.83567 0.88387 39.73022 -0.009898 -0.002625 0.838275
6.98660 1.58844 1.03965 0.012943 0.074484 0.466989
1.66903 8.67700 37.63404 -0.018251 -0.471833 0.340658
1.78791 8.93340 1.01656 0.004718 -0.095874 0.194202
2.12764 6.82544 3.00256 -0.000440 -0.274945 -0.711697
3.94176 7.03013 37.74623 0.066530 -0.361254 0.597957
1.93427 6.61930 39.71220 -0.023489 -0.061584 0.174428
4.08752 7.33016 1.01614 -0.025658 -0.125745 0.019573
4.39252 5.24719 3.08924 0.307116 -0.080688 -0.348846
6.24448 5.50135 37.63050 -0.158770 0.488242 0.232637
4.23282 5.01411 39.71027 0.001216 -0.164834 0.433289
6.38450 5.71405 1.02004 0.023019 0.174850 0.262419
6.67562 3.69797 3.06923 -0.046453 0.654660 -0.422832
8.50892 3.91597 37.67553 0.092453 0.353522 0.485147
6.53477 3.39974 39.72048 0.015288 0.139644 0.114979
8.68396 4.10939 1.02086 -0.019704 0.038434 0.184855
8.98029 2.04903 3.10541 0.118609 0.419572 -0.045649
8.83110 1.79095 39.73012 0.001861 0.155221 -0.122387
1.05461 12.80716 37.58400 0.092149 -0.484394 0.139929
1.18587 13.06291 0.98124 0.060920 -0.055840 0.347523
1.48113 10.92982 3.02232 -0.017471 -0.449882 -0.467247
3.32576 11.17522 37.59900 -0.076108 -0.857695 0.426972
1.33630 10.75143 39.69131 -0.020861 -0.129576 -0.039521
3.48520 11.45607 0.99640 -0.075090 -0.081447 0.306078
3.77612 9.35985 3.09395 0.026859 -0.270072 -0.049846
5.62671 9.61517 37.65668 -0.349884 0.148008 0.644526
3.63383 9.14250 39.68945 0.011221 -0.145483 -0.108188
5.78327 9.84101 0.99850 0.032594 0.145370 -0.121517
6.02627 7.80274 2.99345 -0.125966 0.210432 -0.586394
7.87882 8.01223 37.64985 -0.284433 0.086267 0.498309
5.93529 7.52952 39.69274 -0.084769 0.086206 0.099810
8.08606 8.23990 0.99719 -0.077257 -0.043749 0.314275
8.36640 6.16622 3.05352 0.004464 0.286283 -0.345055
8.23018 5.92212 39.69008 -0.006109 0.084053 0.117951
3.19112 13.51488 3.06663 0.190050 -0.026965 -0.066367
5.04087 13.74593 37.65058 -0.072330 0.128324 1.046906
3.02809 13.26666 39.66798 0.058027 -0.047648 -0.145536
5.18165 13.97044 0.97957 0.053218 0.066476 -0.521731
5.43021 11.88629 3.00092 -0.092972 0.132861 -0.561862
7.30757 12.12260 37.54533 -0.510669 -0.021646 0.142586
5.33368 11.65762 39.66496 -0.066649 0.149220 0.336308
7.48349 12.36682 0.96621 -0.026633 0.020658 0.453643
7.75723 10.28485 3.05451 -0.251989 0.179347 -0.215331
9.62129 10.52645 37.52826 -0.267939 -0.111690 0.029528
7.63166 10.05143 39.66597 -0.038160 0.030934 0.036676
9.78189 10.75568 0.96424 -0.096985 0.035831 0.389664
10.07169 8.68365 3.13110 -0.228892 -0.004801 0.399564
9.92816 8.44455 39.67427 -0.039440 -0.013484 -0.614607
7.16917 14.43381 3.04423 -0.061941 0.429304 -0.198738
9.01857 14.66149 37.54500 -0.039869 0.393248 0.258607
7.03086 14.17729 39.64556 -0.011226 0.096896 -0.071510
9.17953 14.88491 0.93836 -0.052162 0.026763 0.310857
9.46634 12.81363 3.07856 -0.099450 0.147303 0.335786
9.32651 12.57054 39.66714 -0.016325 0.069959 -0.274289
-----------------------------------------------------------------------------------
total drift: -0.072287 -0.010408 0.018917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5256.6530963223 eV
energy without entropy= -5256.6655306650 energy(sigma->0) = -5256.65724110
d Force = 0.1657709E+02[-0.289E+01, 0.360E+02] d Energy = 0.1788006E+02-0.130E+01
d Force = 0.2184609E+04[ 0.183E+04, 0.254E+04] d Ewald = 0.2401543E+04-0.217E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -17.880064 1 .order -16.416900 -36.872209 4.038410
(g-gl).g = 0.369E+02 g.g = 0.369E+02 gl.gl = 0.000E+00
g(Force) = 0.361E+02 g(Stress)= 0.728E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.91753 (harmonic = 0.90129) maximal distance =0.21662854
next E = -5256.818808 (d E = -18.04578)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) : 0.5961414E-01 (-0.5016349E+01)
number of electron 4283.9997732 magnetization
augmentation part 577.4923099 magnetization
free energy = -0.525659348772E+04 energy without entropy= -0.525659923019E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 11280
total energy-change (2. order) :-0.2800447E+00 (-0.2883414E+00)
number of electron 4283.9997734 magnetization
augmentation part 576.6407227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
1.3529
free energy = -0.525687353245E+04 energy without entropy= -0.525693199934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 15016
total energy-change (2. order) :-0.3707696E+02 (-0.1010474E+01)
number of electron 4283.9997824 magnetization
augmentation part 586.1662040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
1.5208 0.0347
free energy = -0.529395049388E+04 energy without entropy= -0.529386526629E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 15400
total energy-change (2. order) : 0.3094330E+02 (-0.2213355E+01)
number of electron 4283.9997710 magnetization
augmentation part 575.3990245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
1.6010 0.1105 0.0290
free energy = -0.526300718941E+04 energy without entropy= -0.526316465529E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 15152
total energy-change (2. order) : 0.4631329E+01 (-0.4669147E+00)
number of electron 4283.9997749 magnetization
augmentation part 577.6800334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4980
1.6916 0.2137 0.0271 0.0594
free energy = -0.525837586077E+04 energy without entropy= -0.525837278002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 15544
total energy-change (2. order) : 0.1491798E+01 (-0.3292140E+00)
number of electron 4283.9997736 magnetization
augmentation part 576.9713730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5551
1.9218 0.6139 0.1481 0.0643 0.0273
free energy = -0.525688406326E+04 energy without entropy= -0.525692254078E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 14600
total energy-change (2. order) :-0.3368380E+00 (-0.1591830E+00)
number of electron 4283.9997730 magnetization
augmentation part 576.6569531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5392
1.9959 0.7422 0.2890 0.1148 0.0273 0.0661
free energy = -0.525722090126E+04 energy without entropy= -0.525727495899E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 14488
total energy-change (2. order) : 0.3217862E+00 (-0.9456840E-01)
number of electron 4283.9997738 magnetization
augmentation part 577.1363634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5163
2.0645 0.8123 0.3295 0.2125 0.0273 0.0673 0.1005
free energy = -0.525689911511E+04 energy without entropy= -0.525688667349E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 14264
total energy-change (2. order) : 0.5696160E-01 (-0.4353855E-01)
number of electron 4283.9997734 magnetization
augmentation part 576.7828858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5061
2.0713 0.8409 0.4843 0.2984 0.0273 0.1616 0.0672 0.0983
free energy = -0.525684215351E+04 energy without entropy= -0.525687386423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 13912
total energy-change (2. order) : 0.1581990E-01 (-0.4089195E-02)
number of electron 4283.9997734 magnetization
augmentation part 576.8177605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4952
2.0439 0.7576 0.6418 0.4377 0.2242 0.0273 0.1589 0.0672 0.0986
free energy = -0.525682633361E+04 energy without entropy= -0.525685158822E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 12672
total energy-change (2. order) :-0.4210788E-03 (-0.2497471E-02)
number of electron 4283.9997734 magnetization
augmentation part 576.7866440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5408
2.0507 0.9735 0.7519 0.7519 0.3162 0.2161 0.0273 0.0672 0.1546 0.0988
free energy = -0.525682675469E+04 energy without entropy= -0.525686177842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 14192
total energy-change (2. order) :-0.1208985E-02 (-0.1521410E-02)
number of electron 4283.9997734 magnetization
augmentation part 576.8081179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5781
2.1353 1.0969 0.9645 0.9645 0.3752 0.2801 0.0273 0.0672 0.0988 0.1951
0.1546
free energy = -0.525682796367E+04 energy without entropy= -0.525686126182E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 15046
total energy-change (2. order) : 0.4044602E-02 (-0.1857111E-02)
number of electron 4283.9997734 magnetization
augmentation part 576.8081184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5930
2.1861 1.4425 1.1526 0.6862 0.5635 0.3227 0.0273 0.0672 0.0987 0.1538
0.2165 0.1992
free energy = -0.525682391907E+04 energy without entropy= -0.525685276048E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 14048
total energy-change (2. order) : 0.1824977E-02 (-0.8786898E-03)
number of electron 4283.9997734 magnetization
augmentation part 576.8235121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.1681 1.9926 1.1301 0.6488 0.6488 0.3565 0.2901 0.0273 0.0672 0.0987
0.1543 0.2104 0.1867
free energy = -0.525682209410E+04 energy without entropy= -0.525684639425E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 13886
total energy-change (2. order) : 0.3018116E-02 (-0.7423955E-03)
number of electron 4283.9997734 magnetization
augmentation part 576.8573396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6174
2.3197 1.9826 1.1380 0.7236 0.7236 0.4607 0.3214 0.0273 0.0672 0.2519
0.0987 0.1542 0.1874 0.1874
free energy = -0.525681907598E+04 energy without entropy= -0.525684196606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 14128
total energy-change (2. order) : 0.6364975E-03 (-0.5077695E-03)
number of electron 4283.9997734 magnetization
augmentation part 576.8835899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
2.4819 1.4709 1.4709 0.8172 0.8172 0.7339 0.3405 0.3093 0.0273 0.0672
0.0987 0.2109 0.1964 0.1543 0.1607
free energy = -0.525681843948E+04 energy without entropy= -0.525683989816E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 13856
total energy-change (2. order) : 0.8862532E-03 (-0.3866787E-03)
number of electron 4283.9997734 magnetization
augmentation part 576.8905807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
2.5511 1.5122 1.5122 0.8902 0.8902 0.7535 0.3931 0.3128 0.0273 0.0672
0.2588 0.0987 0.1946 0.1946 0.1536 0.1580
free energy = -0.525681755323E+04 energy without entropy= -0.525683786427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 14152
total energy-change (2. order) : 0.8283358E-05 (-0.1861896E-03)
number of electron 4283.9997735 magnetization
augmentation part 576.8912827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
2.6234 1.8910 1.2274 1.0275 1.0275 0.5857 0.5857 0.3154 0.2993 0.0273
0.0672 0.0987 0.2047 0.1985 0.1745 0.1522 0.1522
free energy = -0.525681754494E+04 energy without entropy= -0.525683670060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 12576
total energy-change (2. order) : 0.3047785E-03 (-0.7774418E-04)
number of electron 4283.9997734 magnetization
augmentation part 576.8978705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6587
2.6727 2.2904 1.2311 1.2311 1.0852 0.6478 0.6478 0.0273 0.3651 0.3122
0.3122 0.0672 0.0987 0.2013 0.2013 0.1642 0.1541 0.1466
free energy = -0.525681724017E+04 energy without entropy= -0.525683532468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 12920
total energy-change (2. order) : 0.2716273E-03 (-0.6483834E-04)
number of electron 4283.9997735 magnetization
augmentation part 576.9129493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6660
2.6865 2.4692 1.3398 1.3398 1.0536 0.6800 0.6800 0.4246 0.0273 0.3198
0.3198 0.2830 0.0672 0.0987 0.2007 0.2007 0.1636 0.1542 0.1458
free energy = -0.525681696854E+04 energy without entropy= -0.525683427766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 11488
total energy-change (2. order) :-0.3010500E-06 (-0.2433103E-04)
number of electron 4283.9997735 magnetization
augmentation part 576.9156170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.7535 2.5761 1.4423 1.4423 1.0208 0.7313 0.7313 0.5462 0.0273 0.3789
0.3095 0.3095 0.0672 0.0987 0.2072 0.2072 0.1951 0.1635 0.1542 0.1458
free energy = -0.525681696884E+04 energy without entropy= -0.525683396039E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) : 0.2155674E-04 (-0.1002732E-04)
number of electron 4283.9997735 magnetization
augmentation part 576.9160909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.6649 2.6649 1.4518 1.4518 0.9968 0.7458 0.7458 0.6791 0.4263 0.0273
0.3228 0.3228 0.3160 0.0672 0.0987 0.2022 0.2022 0.1967 0.1633 0.1542
0.1458
free energy = -0.525681694728E+04 energy without entropy= -0.525683374622E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 6992
total energy-change (2. order) : 0.2018176E-05 (-0.3920069E-05)
number of electron 4283.9997735 magnetization
augmentation part 576.9160909 magnetization
free energy = -0.525681694527E+04 energy without entropy= -0.525683376094E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1707 1.0406 1.0638 0.7215 1.0397 0.7089
(the norm of the test charge is 1.0000)
1 -35.1103 2 -35.2304 3 -34.5019 4 -34.3889 5 -34.3929
6 -34.3867 7 -35.1342 8 -35.4562 9 -34.5087 10 -34.3889
11 -34.3928 12 -34.3868 13 -35.0990 14 -35.1387 15 -34.4986
16 -34.3880 17 -34.3928 18 -34.3853 19 -35.1345 20 -35.4634
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -51.9058 2.00000
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3 -51.8159 2.00000
4 -51.8152 2.00000
5 -51.8133 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.842E+01 -.465E+01 -.219E+03 0.239E-11 0.111E-10 0.504E-10 -.847E+01 0.454E+01 0.218E+03 -.216E-01 0.768E-01 0.554E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-0.01995 12.66702 31.84326 -0.623502 -0.014719 -0.264191
0.11333 13.67831 6.05510 -1.338650 -0.738589 -1.242724
0.06846 14.43371 11.09862 -0.164928 0.119007 0.371907
0.07761 10.25398 16.32812 -0.052309 0.089848 0.030173
0.05154 11.04930 21.52678 -0.055497 0.087579 0.041735
0.02631 11.84453 26.72650 -0.066421 0.134542 -0.004026
5.12556 12.77403 31.82009 -0.381419 0.104515 -0.361963
5.26844 13.77216 6.08650 -1.567789 -0.943007 -2.016389
5.21415 14.54122 11.07823 -0.178731 0.100216 0.366140
5.22347 10.36135 16.30725 -0.052326 0.091691 0.031084
5.19741 11.15662 21.50592 -0.056648 0.090510 0.042105
5.17228 11.95187 26.70572 -0.071085 0.135770 -0.007354
0.01552 7.69512 31.87702 -0.542106 0.147992 -0.326678
0.14252 8.70125 6.06212 -0.985820 -0.897467 -0.984440
0.10509 9.46396 11.13089 -0.176605 0.120371 0.301837
0.11431 5.28417 16.35972 -0.054358 0.091594 0.032384
0.08807 6.07934 21.55839 -0.056716 0.086919 0.042080
0.06293 6.87467 26.75800 -0.068693 0.129755 0.004948
5.16305 7.80543 31.85506 -0.377640 0.191737 -0.503635
5.29323 8.80062 6.08355 -0.956150 -1.111905 -1.409533
5.25075 9.57122 11.11046 -0.185603 0.109909 0.302907
5.26015 5.39157 16.33888 -0.053326 0.091355 0.032245
5.23392 6.18671 21.53755 -0.054509 0.084868 0.042791
5.20874 6.98195 26.73713 -0.068143 0.133165 0.003447
0.05181 2.72395 31.90978 -0.457998 0.181964 -0.354851
0.19550 3.73900 6.09869 -1.393349 -0.564388 -1.145909
0.14149 4.49347 11.16292 -0.157825 0.134520 0.305035
0.15095 0.31433 16.39141 -0.052600 0.089222 0.030070
0.12477 1.10947 21.59004 -0.055773 0.085490 0.045439
0.09964 1.90474 26.78978 -0.067412 0.129271 0.003962
5.20204 2.83455 31.88447 -0.410247 0.228671 -0.361341
5.35307 3.85380 6.12326 -1.974118 -1.312888 -1.693228
5.28734 4.60086 11.14216 -0.187308 0.122810 0.342133
5.29684 0.42169 16.37056 -0.053649 0.091495 0.029808
5.27066 1.21680 21.56919 -0.056565 0.084635 0.045009
5.24556 2.01211 26.76895 -0.071626 0.130071 0.003430
2.51042 10.43860 32.37796 0.194280 -0.060608 -0.893514
2.60720 11.43417 6.46442 0.042952 -0.236217 0.007230
2.57069 12.24376 11.61573 0.020440 -0.047319 0.136293
2.54348 13.04046 16.81416 -0.020748 0.049240 -0.005070
2.51682 13.83527 22.01289 -0.033954 0.053425 0.000913
2.49067 14.62944 27.21326 0.025716 0.017843 -0.020231
7.65571 10.54617 32.35664 0.403655 -0.039491 -0.760215
7.76084 11.54256 6.43880 0.357719 -0.315731 -0.126242
7.71687 12.35081 11.59504 0.025657 -0.049456 0.130483
7.68933 13.14782 16.79332 -0.022516 0.049959 -0.005529
7.66274 13.94263 21.99204 -0.038865 0.054721 0.001741
7.63658 14.73678 27.19234 0.023656 0.015154 -0.020001
2.54832 5.47063 32.41010 0.330433 -0.118722 -0.851993
2.64829 6.45952 6.50035 -0.108614 -0.016912 -0.167620
2.60753 7.27357 11.64784 0.007959 -0.038424 0.120314
2.58015 8.07073 16.84559 -0.021792 0.050544 -0.003397
2.55348 8.86552 22.04448 -0.031788 0.053676 0.000868
2.52707 9.65975 27.24450 0.027269 0.007960 -0.019156
7.69541 5.57738 32.38995 0.451858 -0.081345 -0.766688
7.79268 6.57288 6.46890 0.444882 -0.160468 -0.112093
7.75362 7.38071 11.62708 0.019880 -0.046871 0.121532
7.72595 8.17815 16.82475 -0.020194 0.049590 -0.003311
7.69937 8.97292 22.02363 -0.029046 0.051731 -0.001365
7.67300 9.76713 27.22365 0.024979 0.005100 -0.019041
2.58401 0.49700 32.44469 0.242818 0.037498 -0.890932
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0.75952 4.32786 35.44801 -0.415414 -0.228267 1.735994
3.58390 2.04253 33.15386 0.060633 -0.211903 -0.792091
1.48581 1.29153 31.18704 -0.118425 -0.120562 0.281117
0.99661 1.68096 33.74498 0.830041 0.396083 -0.857821
3.85188 2.64875 35.63771 -1.450123 -2.059519 0.587633
1.50444 0.01202 6.66609 1.602509 2.081531 0.452694
4.08368 0.53442 5.57386 -1.029221 -0.183356 -1.252775
3.35780 0.88544 8.14730 -0.088113 0.119644 -0.323082
0.91371 0.34959 9.36243 0.197891 0.029845 -0.166124
3.72441 3.05466 7.00727 -0.825112 -0.254262 0.027587
1.49298 2.32970 5.11878 -1.225722 0.049533 -0.859037
1.09036 2.70058 7.58245 0.789483 -0.718316 0.923663
4.04980 3.71900 9.63232 0.077932 0.039548 -0.255739
1.53121 0.85489 11.92754 -0.161855 -0.115106 0.003926
4.06164 1.37046 10.83894 0.129996 -0.052172 -0.247014
3.34008 1.67777 13.36439 0.074519 0.071358 0.037457
0.88468 1.14450 14.57026 0.048795 -0.012091 0.176643
3.65747 3.83451 12.27824 0.025886 0.102237 -0.047566
1.55737 3.08033 10.32501 -0.124744 -0.194697 -0.277065
1.06923 3.47778 12.82327 0.168803 -0.196495 -0.272411
4.02827 4.51979 14.84585 -0.013642 0.088672 0.069386
1.50443 1.65094 17.12270 -0.117205 -0.045110 0.010555
4.03258 2.16579 16.04247 -0.007858 0.038816 -0.019172
3.31283 2.47222 18.56229 0.071649 0.083182 0.049035
0.85824 1.93926 19.76751 0.060897 -0.013838 0.112469
3.63120 4.62956 17.47603 -0.040887 0.074597 0.017777
1.53032 3.87427 15.53355 -0.059315 -0.203439 -0.128448
1.04245 4.27325 18.02338 0.166117 -0.199712 -0.170210
4.03826 0.34461 20.07656 -0.012723 0.081988 0.072434
1.47785 2.44582 22.32201 -0.122818 -0.044294 0.010432
4.00592 2.96094 21.24172 -0.004886 0.030537 -0.014464
3.28646 3.26724 23.76123 0.071423 0.077081 0.039646
0.83165 2.73426 24.96640 0.062348 -0.032433 0.110494
3.64138 0.45451 22.70716 -0.032828 0.074071 0.022192
1.50384 4.66911 20.73126 -0.060964 -0.203788 -0.141252
1.05267 0.09822 23.25270 0.182981 -0.192073 -0.194856
4.01164 1.13974 25.27466 -0.004064 0.092334 0.073479
1.45111 3.24027 27.51980 -0.123809 -0.072506 0.071584
3.97985 3.75534 26.43850 0.024690 0.043743 -0.109836
3.25976 4.06210 28.95665 0.083373 0.107354 0.085480
0.80247 3.52669 30.17502 0.168573 0.187980 0.200119
3.61426 1.24999 27.90403 -0.051624 0.112052 0.102337
1.51395 0.49423 25.96168 -0.062544 -0.211941 -0.115704
1.02633 0.89407 28.45376 0.122341 -0.183826 0.070265
3.98980 1.93683 30.48256 -0.164202 -0.148610 0.042588
6.59359 4.13086 32.75085 -0.151841 0.308636 -0.357295
9.10339 4.65728 31.63328 0.290579 -0.146838 0.304046
8.42831 -0.00623 34.23042 -0.699750 -0.283602 -0.436721
5.93637 4.38981 35.40765 -0.149111 -0.527870 1.196920
8.72689 2.15124 33.13310 0.113472 -0.192164 -0.481590
6.63062 1.39866 31.16661 -0.113140 -0.114504 0.274814
6.13499 1.78425 33.72721 1.346415 0.674324 -1.298829
9.06977 2.71297 35.66665 -0.952830 -2.197591 0.716900
6.64464 0.11262 6.64488 1.932599 2.366873 0.577246
9.25601 0.61338 5.53183 -0.504236 -0.821089 -1.696064
8.50157 0.99234 8.12691 -0.139561 0.137843 -0.502766
6.05913 0.45737 9.34052 0.243740 0.003317 -0.214343
8.86740 3.16216 6.98877 -0.768995 -0.361923 -0.067413
6.72374 2.37891 5.09575 0.197443 -0.769944 -0.608499
6.23369 2.80896 7.55811 0.854438 -0.814227 1.076099
9.19486 3.82714 9.61163 0.034746 0.029143 -0.252072
6.67704 0.96222 11.90667 -0.167656 -0.112307 -0.006820
9.20739 1.47784 10.81914 0.124528 -0.047504 -0.253035
8.48593 1.78512 13.34353 0.073790 0.073675 0.041967
6.03056 1.25184 14.54944 0.048491 -0.012187 0.176554
8.80329 3.94189 12.25737 0.014835 0.098303 -0.045033
6.70332 3.18776 10.30345 -0.119009 -0.192634 -0.309631
6.21509 3.58516 12.80231 0.169537 -0.197714 -0.283328
9.17414 4.62714 14.82500 -0.014792 0.090228 0.069098
6.65028 1.75830 17.10186 -0.116318 -0.045213 0.011605
9.17847 2.27312 16.02160 -0.008700 0.037930 -0.018058
8.45868 2.57958 18.54142 0.072062 0.083215 0.048687
6.00411 2.04661 19.74664 0.061132 -0.013637 0.112352
8.77706 4.73692 17.45519 -0.040485 0.074292 0.017865
6.67617 3.98165 15.51272 -0.058962 -0.203467 -0.129358
6.18831 4.38061 18.00254 0.166403 -0.199496 -0.170140
9.18412 0.45197 20.05570 -0.012707 0.082502 0.073805
6.62370 2.55318 22.30115 -0.122548 -0.044349 0.010346
9.15179 3.06831 21.22087 -0.004335 0.030606 -0.014522
8.43232 3.37460 23.74038 0.071901 0.077486 0.040277
5.97751 2.84161 24.94552 0.061895 -0.032845 0.109988
8.78724 0.56187 22.68632 -0.032910 0.074194 0.021706
6.64970 4.77647 20.71040 -0.060785 -0.203858 -0.141401
6.19852 0.20558 23.23189 0.183212 -0.191577 -0.194789
9.15750 1.24711 25.25381 -0.004503 0.092167 0.074056
6.59700 3.34763 27.49899 -0.124217 -0.073721 0.078883
9.12573 3.86268 26.41759 0.024275 0.042467 -0.109251
8.40557 4.16944 28.93571 0.073823 0.099507 0.078414
5.94823 3.63382 30.15431 0.176321 0.212606 0.161846
8.76007 1.35735 27.88308 -0.057566 0.113444 0.103268
6.65983 0.60157 25.94082 -0.062729 -0.211833 -0.115165
6.17218 1.00142 28.43291 0.119347 -0.185016 0.079001
9.13585 2.04399 30.46080 -0.165177 -0.132339 0.059931
0.54914 2.03198 39.77375 -0.065661 -0.065777 -0.025075
0.72579 2.24889 3.22228 0.594191 0.282791 2.091706
0.99079 0.21763 1.05212 0.025832 -0.039686 -0.135317
2.84161 0.43034 39.78671 -0.328541 -0.129151 0.057263
0.85825 -0.05622 37.65452 0.205125 -0.479798 -1.438085
3.01056 0.66990 3.19071 0.612177 -0.271021 1.246288
-0.05922 6.16386 39.74986 0.000241 -0.034940 -0.095601
0.08998 6.39716 3.17090 0.191186 0.160575 1.596362
0.39333 4.34858 1.03367 -0.006420 -0.072408 0.133251
2.24025 4.55763 39.75928 -0.202644 -0.116617 0.157437
0.25805 4.09869 37.60803 0.460508 -0.041476 -1.634249
2.41387 4.81043 3.11196 0.329616 0.126303 0.201929
2.69826 2.74717 1.02489 -0.212885 -0.181530 -0.538973
4.54277 2.94688 39.75904 0.069523 0.176185 1.122182
2.59295 2.50863 37.70608 0.333448 -0.175466 -0.644368
4.66823 3.15616 3.02956 0.327139 0.242161 -0.281200
4.99356 1.13311 1.03649 0.102006 0.052091 -0.485941
6.83540 1.34679 39.76047 0.401370 0.129318 -0.170102
4.85907 0.88620 37.80499 -0.041331 -0.074037 -0.604388
6.97021 1.60812 3.22786 -0.175770 0.695311 2.339268
1.63859 8.68529 39.73163 -0.098206 0.000561 0.195645
1.80136 8.90913 3.09498 -0.056695 -0.365768 0.610243
2.09370 6.87043 1.00235 -0.086568 -0.087348 -0.597431
3.93405 7.07078 39.73441 0.042841 0.073117 0.613103
1.96918 6.63116 37.70811 -0.030375 -0.163855 0.332039
4.07579 7.27906 3.06980 0.091146 -0.193846 -0.060187
4.39222 5.25866 1.01869 0.062696 0.100245 -0.251676
6.23661 5.47332 39.72651 0.198754 0.053219 0.089819
4.25043 4.98592 37.73011 0.059988 -0.006994 0.058686
6.38499 5.74763 3.12224 0.019243 0.615474 0.705557
6.68400 3.66055 1.00565 0.285707 0.006614 -0.266574
8.53176 3.86240 39.73411 0.128412 0.052386 0.537102
6.50457 3.45582 37.67084 0.042238 0.286553 -0.606453
8.66190 4.11883 3.09213 0.379961 0.318147 0.234213
8.98938 2.04458 1.00998 -0.062689 0.002106 -0.194687
8.84367 1.86144 37.64978 -0.171822 0.415716 -1.086744
1.03621 12.81312 39.70718 -0.021796 -0.044042 0.062343
1.21840 13.00856 3.13262 0.164034 -0.314787 1.949310
1.48362 10.99762 0.98075 0.019689 -0.058260 -0.514727
3.33178 11.20178 39.71201 -0.163509 -0.067428 0.094415
1.35123 10.73050 37.65117 -0.046945 -0.484107 -0.034984
3.49285 11.42718 3.12746 0.283467 -0.587125 1.198345
3.78875 9.38774 0.98805 -0.266829 0.068087 0.056796
5.63092 9.60473 39.70524 -0.079411 -0.027986 0.441810
3.65674 9.11304 37.63293 -0.101297 -0.350399 -0.436735
5.77665 9.87362 3.01558 -0.304644 0.149427 -0.203286
6.07751 7.78798 0.99243 0.071728 -0.069946 -0.343335
7.92321 7.99148 39.71579 0.118211 0.079532 0.400175
5.91894 7.57655 37.66035 -0.139039 -0.031943 0.148718
8.03427 8.20385 3.09277 -0.233670 -0.236901 0.793800
8.38654 6.17536 0.98998 -0.038782 0.083079 -0.353629
8.22091 5.94268 37.67831 -0.075352 0.200213 0.261556
3.18815 13.52133 0.95670 -0.375610 -0.155479 -0.129637
5.03062 13.72992 39.68505 -0.010517 -0.163954 1.001002
3.08718 13.26912 37.59536 0.086886 -0.301464 -1.080883
5.16827 13.98425 2.93748 -0.033442 0.304992 0.010921
5.47691 11.91410 0.96631 0.001094 -0.089705 -0.542012
7.32477 12.12102 39.69222 0.174614 0.068511 -0.069680
5.32487 11.71467 37.67975 -0.165881 -0.186966 -0.035257
7.43481 12.34844 3.15375 -0.530189 0.196484 2.341310
7.78470 10.30058 0.95653 0.118646 0.105370 -0.324500
9.62536 10.51504 39.69168 0.019416 0.011026 0.022290
7.60131 10.05056 37.64518 -0.341880 0.101395 0.050277
9.75604 10.76167 3.12220 -0.479889 -0.172587 1.896121
10.07923 8.69727 0.96810 -0.008690 0.024878 0.280507
9.92939 8.44782 37.52553 -0.221747 -0.176192 -2.002401
7.18111 14.43311 0.92634 0.280971 0.095528 -0.176916
9.02771 14.64704 39.66709 0.071025 0.091967 0.246273
6.99404 14.21347 37.59261 -0.372381 0.192111 -0.827082
9.15935 14.92164 3.08174 0.015301 0.312233 1.561590
9.48029 12.83087 0.93405 -0.062702 0.070615 0.121983
9.33029 12.61583 37.53921 -0.394164 -0.033038 -1.518444
0.56568 2.04196 37.65438 0.351827 -0.131003 -0.067439
0.68947 2.28712 1.05315 0.088402 -0.037689 0.424821
0.99326 0.19751 3.16559 0.213179 -0.249277 0.026169
2.85483 0.43689 37.63676 0.263265 -0.261646 -0.021690
0.84141 -0.02486 39.78344 0.063287 -0.084833 -0.235980
2.99011 0.67659 1.06856 -0.017381 -0.014686 0.437667
-0.04628 6.16490 37.61825 0.046559 -0.198152 -0.087434
0.09047 6.41632 1.03610 -0.010403 -0.010651 0.488144
0.39289 4.33782 3.18194 0.229649 -0.080897 0.346311
2.26937 4.57073 37.64490 0.316821 -0.182384 0.174750
0.23847 4.10435 39.75534 0.008803 -0.056715 -0.367669
2.38779 4.80513 1.04183 0.020934 -0.009565 0.209884
2.73893 2.75291 3.08042 0.240450 0.091950 -0.506921
4.58696 2.98052 37.77078 0.017510 -0.094571 0.896937
2.53309 2.49362 39.75141 0.100152 -0.046499 -0.031291
4.69017 3.20203 1.04392 -0.012518 -0.099046 -0.222099
4.98939 1.12390 3.10853 0.274007 0.148119 -0.492409
6.84461 1.35523 37.60923 -0.090585 0.390991 -0.219099
4.83927 0.88592 39.74080 -0.009078 0.001606 0.631927
6.98942 1.58771 1.03833 0.010738 0.066718 0.476663
1.66751 8.68366 37.64050 0.024798 -0.466498 0.331789
1.78706 8.93589 1.01523 0.000720 -0.088767 0.225615
2.12352 6.82988 3.01263 0.090832 -0.311407 -0.860223
3.94366 7.03905 37.74353 0.061174 -0.429126 0.775254
1.93561 6.62376 39.72244 -0.025409 -0.055345 0.095483
4.08789 7.33130 1.01493 -0.023667 -0.108170 0.061696
4.39247 5.24822 3.09224 0.304274 -0.074003 -0.356721
6.24734 5.50278 37.63742 -0.133193 0.481293 0.222194
4.23546 5.01738 39.72077 -0.004006 -0.145458 0.317370
6.38629 5.71491 1.01859 0.020672 0.153372 0.285528
6.67815 3.69320 3.07397 -0.046497 0.704715 -0.468235
8.51589 3.91458 37.67883 0.033523 0.402591 0.531624
6.53842 3.40258 39.73021 0.016281 0.122876 0.060848
8.68697 4.10903 1.01943 -0.016321 0.034918 0.216148
8.98360 2.04668 3.10725 0.124637 0.415461 -0.051586
8.83623 1.79291 39.73914 0.003506 0.135699 -0.138991
1.05307 12.81505 37.59285 0.106790 -0.478559 0.093448
1.18400 13.06668 0.98109 0.051293 -0.049759 0.349390
1.47965 10.93761 3.02902 -0.014930 -0.518149 -0.547334
3.32778 11.18413 37.60670 -0.097689 -0.856496 0.393186
1.33628 10.75696 39.70155 -0.016421 -0.110863 -0.086062
3.48456 11.45880 0.99509 -0.067715 -0.073474 0.329896
3.77623 9.36356 3.09483 0.018864 -0.278096 -0.030940
5.62983 9.61918 37.65970 -0.341098 0.143188 0.691604
3.63518 9.14715 39.69992 0.011051 -0.128489 -0.148365
5.78396 9.84336 0.99710 0.029220 0.124503 -0.051317
6.03166 7.80130 3.00269 -0.206595 0.245359 -0.717596
7.88707 8.01486 37.65352 -0.367424 0.099113 0.540639
5.93770 7.53363 39.70303 -0.069104 0.075623 0.041815
8.08770 8.24073 0.99598 -0.063916 -0.037040 0.334050
8.36966 6.16617 3.05790 -0.009959 0.273600 -0.383444
8.23418 5.92523 39.70068 -0.001692 0.076322 0.041933
3.18879 13.51776 3.06802 0.192328 -0.008710 -0.048895
5.04162 13.75111 37.65237 -0.059581 0.132761 1.090427
3.02872 13.27303 39.67849 0.047752 -0.045504 -0.176683
5.18128 13.97409 0.97799 0.044663 0.053211 -0.370902
5.43408 11.88992 3.00781 -0.172567 0.092889 -0.621954
7.31224 12.12810 37.55589 -0.514172 -0.028782 0.070834
5.33502 11.66312 39.67581 -0.054051 0.135471 0.234300
7.48414 12.36915 0.96582 -0.020109 0.021922 0.460499
7.76005 10.28698 3.05707 -0.259560 0.158517 -0.217059
9.62601 10.53001 37.54031 -0.263154 -0.085174 -0.061453
7.63434 10.05583 39.67681 -0.026696 0.029299 -0.028810
9.78385 10.75731 0.96410 -0.081152 0.026201 0.390398
10.07449 8.68426 3.12743 -0.210044 0.003407 0.476866
9.93230 8.44790 39.68452 -0.032316 -0.010455 -0.611024
7.16980 14.43562 3.04590 -0.061250 0.424693 -0.177216
9.02231 14.66588 37.55394 -0.059674 0.385657 0.219031
7.03241 14.18328 39.65635 -0.004181 0.085387 -0.113895
9.18049 14.88786 0.93862 -0.043277 0.019440 0.308341
9.46838 12.81550 3.07749 -0.095871 0.146781 0.374041
9.32959 12.57547 39.67624 -0.010147 0.060785 -0.267378
-----------------------------------------------------------------------------------
total drift: -0.071193 -0.032419 -0.000036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5256.8169452652 eV
energy without entropy= -5256.8337609379 energy(sigma->0) = -5256.82255049
d Force = 0.7680786E-01[-0.855E-01, 0.239E+00] d Energy = 0.1638489E+00-0.870E-01
d Force =-0.1534529E+03[-0.156E+03,-0.151E+03] d Ewald =-0.1721470E+03 0.187E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) : 0.1911382E+02 (-0.4847579E+03)
number of electron 4283.9999996 magnetization
augmentation part 592.4595373 magnetization
free energy = -0.523770312787E+04 energy without entropy= -0.523775062122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.5236193E+02 (-0.4146281E+02)
number of electron 4283.9999950 magnetization
augmentation part 572.3839412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
1.1130
free energy = -0.529006505437E+04 energy without entropy= -0.529012448383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 13644
total energy-change (2. order) :-0.3632864E+04 (-0.1328087E+02)
number of electron 4284.0000435 magnetization
augmentation part 751.8495222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.1930 0.0140
free energy = -0.892292861677E+04 energy without entropy= -0.892284334600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 14342
total energy-change (2. order) : 0.3648316E+04 (-0.1892894E+02)
number of electron 4283.9999989 magnetization
augmentation part 579.0695186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6062
1.4429 0.3539 0.0218
free energy = -0.527461234350E+04 energy without entropy= -0.527457774747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 14856
total energy-change (2. order) :-0.2916526E+02 (-0.1213259E+02)
number of electron 4283.9999978 magnetization
augmentation part 580.6726149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5240
1.5016 0.3778 0.0215 0.1950
free energy = -0.530377760354E+04 energy without entropy= -0.530377127053E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 13752
total energy-change (2. order) : 0.1399593E+02 (-0.8033250E+01)
number of electron 4283.9999973 magnetization
augmentation part 577.9508160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.6020 0.4465 0.3270 0.0215 0.1325
free energy = -0.528978167032E+04 energy without entropy= -0.528976257072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 14944
total energy-change (2. order) : 0.1291396E+02 (-0.4581166E+01)
number of electron 4283.9999976 magnetization
augmentation part 574.4001602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5265
1.7166 0.6714 0.3099 0.3099 0.0215 0.1297
free energy = -0.527686770914E+04 energy without entropy= -0.527705656675E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 14392
total energy-change (2. order) : 0.4843805E+01 (-0.1741093E+01)
number of electron 4283.9999968 magnetization
augmentation part 573.4605549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
1.6919 0.8379 0.4115 0.4115 0.3010 0.0215 0.1277
free energy = -0.527202390426E+04 energy without entropy= -0.527224189632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 14056
total energy-change (2. order) : 0.1748467E+01 (-0.9224044E+00)
number of electron 4283.9999969 magnetization
augmentation part 573.6621170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5320
1.6078 1.0190 0.4613 0.4613 0.0215 0.2784 0.2784 0.1281
free energy = -0.527027543689E+04 energy without entropy= -0.527044219325E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 14320
total energy-change (2. order) : 0.1620094E+01 (-0.3977904E+00)
number of electron 4283.9999967 magnetization
augmentation part 573.6968190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
1.4197 1.4197 0.5847 0.5847 0.0215 0.3493 0.3493 0.1280 0.2181
free energy = -0.526865534264E+04 energy without entropy= -0.526871427419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 14800
total energy-change (2. order) : 0.8715821E+00 (-0.1840700E+00)
number of electron 4283.9999967 magnetization
augmentation part 574.3751602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5790
1.5612 1.5612 0.6400 0.6400 0.0215 0.3675 0.3675 0.3173 0.1282 0.1853
free energy = -0.526778376052E+04 energy without entropy= -0.526795877975E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 13952
total energy-change (2. order) : 0.1426453E+01 (-0.2687822E+00)
number of electron 4283.9999967 magnetization
augmentation part 574.7117733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
1.7055 1.7055 0.7573 0.7573 0.6367 0.0215 0.3515 0.3515 0.2566 0.1283
0.1615
free energy = -0.526635730749E+04 energy without entropy= -0.526645585486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 14064
total energy-change (2. order) : 0.2060686E+00 (-0.3358367E+00)
number of electron 4283.9999973 magnetization
augmentation part 575.0178579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
1.7682 1.7682 0.8111 0.7757 0.7757 0.0215 0.3508 0.3508 0.2864 0.1977
0.1284 0.1408
free energy = -0.526615123894E+04 energy without entropy= -0.526627489023E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 13496
total energy-change (2. order) : 0.7244803E+00 (-0.7932377E-01)
number of electron 4283.9999971 magnetization
augmentation part 575.0927674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6140
1.7617 1.7617 0.9556 0.9556 0.0215 0.5007 0.5007 0.3579 0.3579 0.3204
0.2125 0.1283 0.1481
free energy = -0.526542675863E+04 energy without entropy= -0.526553063153E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 14360
total energy-change (2. order) : 0.3037161E+00 (-0.4953325E-01)
number of electron 4283.9999970 magnetization
augmentation part 575.3177641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
1.7764 1.7764 1.0338 1.0338 0.7301 0.4535 0.4535 0.0215 0.3473 0.3473
0.2522 0.2100 0.1283 0.1482
free energy = -0.526512304249E+04 energy without entropy= -0.526522984978E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 13800
total energy-change (2. order) : 0.1682078E+00 (-0.2428776E-01)
number of electron 4283.9999968 magnetization
augmentation part 575.5601730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
1.7277 1.7277 1.0789 1.0789 0.9937 0.5078 0.5078 0.0215 0.3356 0.3356
0.2607 0.2607 0.2027 0.1283 0.1472
free energy = -0.526495483466E+04 energy without entropy= -0.526504567814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 13856
total energy-change (2. order) : 0.1071972E+00 (-0.2154818E-01)
number of electron 4283.9999971 magnetization
augmentation part 575.6429861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
1.6940 1.6940 1.6637 0.9346 0.9346 0.5624 0.5624 0.0215 0.3635 0.3635
0.3274 0.2935 0.2072 0.1283 0.1478 0.1681
free energy = -0.526484763742E+04 energy without entropy= -0.526495075061E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 14048
total energy-change (2. order) : 0.1381023E+00 (-0.1676538E-01)
number of electron 4283.9999969 magnetization
augmentation part 575.7052906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
1.8937 1.8937 1.5362 1.0248 1.0248 0.6016 0.6016 0.0215 0.4341 0.3681
0.3681 0.3164 0.2482 0.2067 0.1283 0.1477 0.1629
free energy = -0.526470953510E+04 energy without entropy= -0.526483085177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 13848
total energy-change (2. order) : 0.1487033E+00 (-0.1417388E-01)
number of electron 4283.9999970 magnetization
augmentation part 575.8683382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
2.0225 2.0225 1.4231 1.1477 1.1477 0.6555 0.6555 0.0215 0.3913 0.3913
0.3707 0.3707 0.2593 0.1283 0.2107 0.2042 0.1475 0.1605
free energy = -0.526456083185E+04 energy without entropy= -0.526465831735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 14014
total energy-change (2. order) : 0.1017507E+00 (-0.7161576E-02)
number of electron 4283.9999971 magnetization
augmentation part 575.9820933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6682
2.1651 2.1651 1.3577 1.2709 1.2709 0.7227 0.7227 0.4685 0.4685 0.0215
0.3419 0.3419 0.2757 0.2757 0.1283 0.2054 0.1893 0.1475 0.1571
free energy = -0.526445908117E+04 energy without entropy= -0.526454372726E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 14024
total energy-change (2. order) : 0.7543647E-01 (-0.3807296E-02)
number of electron 4283.9999970 magnetization
augmentation part 576.0436975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.3703 2.3703 1.3658 1.3658 1.3246 0.7779 0.7779 0.4933 0.4933 0.0215
0.3522 0.3522 0.3157 0.3157 0.2444 0.1283 0.2087 0.1791 0.1476 0.1576
free energy = -0.526438364470E+04 energy without entropy= -0.526447692031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 13718
total energy-change (2. order) : 0.6315159E-01 (-0.3990624E-02)
number of electron 4283.9999971 magnetization
augmentation part 576.1412672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.5699 2.5699 1.4363 1.4363 1.3122 0.8407 0.8407 0.5312 0.5312 0.0215
0.3610 0.3610 0.3898 0.3190 0.2607 0.1283 0.2122 0.1964 0.1757 0.1475
0.1559
free energy = -0.526432049312E+04 energy without entropy= -0.526440755897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 14104
total energy-change (2. order) : 0.6287392E-01 (-0.3315351E-02)
number of electron 4283.9999971 magnetization
augmentation part 576.2379853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
2.7834 2.7834 1.4824 1.4824 1.3165 0.9522 0.9522 0.5754 0.5754 0.0215
0.4228 0.4228 0.3534 0.3534 0.2851 0.2480 0.1283 0.2071 0.1970 0.1475
0.1716 0.1563
free energy = -0.526425761920E+04 energy without entropy= -0.526433203298E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 13918
total energy-change (2. order) : 0.5566174E-01 (-0.2096239E-02)
number of electron 4283.9999971 magnetization
augmentation part 576.3186209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7621
3.0482 3.0482 1.6089 1.6089 1.3948 1.0356 1.0356 0.6136 0.6136 0.4698
0.4698 0.0215 0.3490 0.3490 0.3050 0.3050 0.2481 0.1283 0.2077 0.1935
0.1475 0.1707 0.1562
free energy = -0.526420195746E+04 energy without entropy= -0.526427017419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 13736
total energy-change (2. order) : 0.4395799E-01 (-0.3084164E-02)
number of electron 4283.9999971 magnetization
augmentation part 576.4502619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7819
3.6566 2.9266 2.1075 1.3692 1.3692 1.0860 1.0860 0.6513 0.6513 0.5018
0.5018 0.0215 0.3536 0.3536 0.3526 0.3024 0.2574 0.1283 0.2141 0.2056
0.1939 0.1475 0.1703 0.1562
free energy = -0.526415799947E+04 energy without entropy= -0.526420533204E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 13712
total energy-change (2. order) : 0.2544144E-01 (-0.2812708E-02)
number of electron 4283.9999971 magnetization
augmentation part 576.5319649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
4.7245 2.4667 2.4667 1.3238 1.3238 1.1101 1.1101 0.7008 0.7008 0.5283
0.5283 0.0215 0.4078 0.3553 0.3553 0.3271 0.2870 0.2433 0.1283 0.2076
0.1992 0.1475 0.1840 0.1704 0.1563
free energy = -0.526413255802E+04 energy without entropy= -0.526417784918E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 14120
total energy-change (2. order) : 0.1319580E-01 (-0.1573275E-02)
number of electron 4283.9999971 magnetization
augmentation part 576.5892403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
5.2171 2.4717 2.4717 1.3716 1.3716 1.1331 1.1331 0.7265 0.7265 0.5432
0.5432 0.0215 0.4305 0.3546 0.3546 0.3628 0.2864 0.1283 0.2541 0.2393
0.2078 0.1939 0.1475 0.1562 0.1695 0.1773
free energy = -0.526411936222E+04 energy without entropy= -0.526416029443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 13760
total energy-change (2. order) : 0.6560423E-02 (-0.8689108E-03)
number of electron 4283.9999972 magnetization
augmentation part 576.6488486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8271
5.7170 2.6643 2.2980 1.4119 1.4119 1.1588 1.1588 0.7597 0.7597 0.5597
0.5597 0.4432 0.4432 0.0215 0.3525 0.3525 0.3073 0.3073 0.2510 0.1283
0.2193 0.2085 0.1948 0.1475 0.1562 0.1692 0.1692
free energy = -0.526411280180E+04 energy without entropy= -0.526414165128E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 14184
total energy-change (2. order) : 0.3921994E-02 (-0.3989278E-03)
number of electron 4283.9999972 magnetization
augmentation part 576.6970018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
6.3721 2.6693 2.1466 1.6480 1.2762 1.1682 1.1682 0.7969 0.7969 0.5819
0.5819 0.4624 0.4624 0.0215 0.3534 0.3534 0.3737 0.3286 0.2815 0.2450
0.1283 0.2142 0.2047 0.1930 0.1475 0.1563 0.1695 0.1695
free energy = -0.526410887980E+04 energy without entropy= -0.526412974260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 13768
total energy-change (2. order) : 0.1312913E-02 (-0.3435154E-03)
number of electron 4283.9999972 magnetization
augmentation part 576.7372255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
7.1522 2.5121 1.9383 1.9383 1.2405 1.1803 1.1803 0.9011 0.9011 0.6571
0.6571 0.5227 0.5227 0.4504 0.0215 0.3542 0.3542 0.3336 0.2923 0.1283
0.2437 0.2437 0.2098 0.1942 0.1942 0.1475 0.1562 0.1686 0.1686
free energy = -0.526410756689E+04 energy without entropy= -0.526412342558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 13712
total energy-change (2. order) :-0.8365483E-04 (-0.3220531E-03)
number of electron 4283.9999972 magnetization
augmentation part 576.7766955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
7.3715 2.5008 2.2536 1.6040 1.6040 1.0350 1.0350 0.9483 0.9483 0.7540
0.7540 0.5469 0.5469 0.4806 0.0215 0.3534 0.3534 0.3773 0.3177 0.2866
0.2520 0.1283 0.2252 0.2078 0.1475 0.1947 0.1910 0.1562 0.1686 0.1686
free energy = -0.526410765055E+04 energy without entropy= -0.526411737536E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 13600
total energy-change (2. order) :-0.5806290E-04 (-0.2260911E-03)
number of electron 4283.9999972 magnetization
augmentation part 576.7692566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
7.2907 2.6698 2.2818 1.7657 1.7657 1.0985 1.0985 0.8930 0.8540 0.8540
0.6298 0.5762 0.5762 0.4886 0.4886 0.0215 0.3543 0.3543 0.3560 0.2899
0.2741 0.1283 0.2420 0.2226 0.2055 0.1475 0.1937 0.1836 0.1562 0.1683
0.1683
free energy = -0.526410770861E+04 energy without entropy= -0.526411932789E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 33) ---------------------------------------
eigenvalue-minimisations : 13272
total energy-change (2. order) : 0.5867978E-04 (-0.1136359E-03)
number of electron 4283.9999972 magnetization
augmentation part 576.7682379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8570
7.2431 2.7954 2.3091 1.8493 1.8493 1.1207 1.1207 0.9008 0.9008 0.8738
0.6091 0.6091 0.5486 0.4846 0.4846 0.0215 0.3934 0.3543 0.3543 0.2944
0.2944 0.1283 0.2416 0.2359 0.2081 0.1475 0.1914 0.1914 0.1562 0.1672
0.1699 0.1758
free energy = -0.526410764993E+04 energy without entropy= -0.526412010156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 34) ---------------------------------------
eigenvalue-minimisations : 13504
total energy-change (2. order) : 0.8591259E-04 (-0.5407665E-04)
number of electron 4283.9999972 magnetization
augmentation part 576.7700034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
7.2410 2.9918 2.3663 1.9371 1.9371 1.1547 1.1547 0.8994 0.8994 0.9208
0.6147 0.6147 0.5146 0.5146 0.4934 0.4934 0.0215 0.3537 0.3537 0.3214
0.3024 0.2673 0.2471 0.1283 0.2228 0.2059 0.1923 0.1897 0.1475 0.1562
0.1686 0.1686 0.1505
free energy = -0.526410756402E+04 energy without entropy= -0.526411955145E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 35) ---------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4801142E-05 (-0.2007320E-04)
number of electron 4283.9999972 magnetization
augmentation part 576.7717912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
7.2227 3.0610 2.6110 1.9670 1.9670 1.1848 1.1848 0.9587 0.9587 0.6463
0.6463 0.6590 0.6590 0.5441 0.5441 0.5606 0.0215 0.3538 0.3538 0.3742
0.3293 0.2918 0.2576 0.2469 0.1283 0.2178 0.2045 0.1939 0.1855 0.1475
0.1562 0.1684 0.1684 0.1463
free energy = -0.526410756882E+04 energy without entropy= -0.526411924283E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 36) ---------------------------------------
eigenvalue-minimisations : 10440
total energy-change (2. order) : 0.2406433E-04 (-0.1233979E-04)
number of electron 4283.9999972 magnetization
augmentation part 576.7706457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
6.9736 3.1511 2.8569 1.9581 1.9581 1.2452 1.2452 1.0356 1.0356 0.7219
0.7219 0.6874 0.6874 0.5306 0.5306 0.4729 0.4729 0.0215 0.3539 0.3539
0.3397 0.2935 0.2834 0.1283 0.2412 0.2335 0.2098 0.1968 0.1968 0.1851
0.1475 0.1562 0.1690 0.1678 0.1454
free energy = -0.526410754475E+04 energy without entropy= -0.526411920755E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 37) ---------------------------------------
eigenvalue-minimisations : 8560
total energy-change (2. order) : 0.1327968E-03 (-0.9122682E-05)
number of electron 4283.9999972 magnetization
augmentation part 576.7648249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
6.5823 3.6062 2.7305 2.0113 2.0113 1.2911 1.2911 1.0523 1.0523 0.7656
0.7656 0.6594 0.6594 0.5224 0.5224 0.5283 0.5283 0.0215 0.3539 0.3539
0.3703 0.3144 0.2977 0.2503 0.2503 0.1283 0.2162 0.2015 0.2015 0.1929
0.1843 0.1475 0.1562 0.1684 0.1684 0.1454
free energy = -0.526410741196E+04 energy without entropy= -0.526411989947E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 38) ---------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) : 0.9575475E-04 (-0.8703213E-05)
number of electron 4283.9999972 magnetization
augmentation part 576.7571998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
6.1984 4.0488 2.6797 2.0974 2.0974 1.2809 1.2809 1.0643 1.0643 0.8015
0.8015 0.7286 0.6249 0.6249 0.5129 0.5129 0.4528 0.4528 0.0215 0.3538
0.3538 0.3241 0.3241 0.2902 0.2508 0.2508 0.1283 0.2211 0.2057 0.1935
0.1935 0.1475 0.1840 0.1562 0.1689 0.1680 0.1453
free energy = -0.526410731620E+04 energy without entropy= -0.526412100402E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 39) ---------------------------------------
eigenvalue-minimisations : 9784
total energy-change (2. order) : 0.2483570E-04 (-0.6034339E-05)
number of electron 4283.9999972 magnetization
augmentation part 576.7530380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
5.9776 4.2987 2.6337 2.1443 2.1443 1.3227 1.2067 1.2067 0.9754 0.9754
0.7784 0.7784 0.5994 0.5994 0.5134 0.5134 0.4914 0.4914 0.0215 0.3538
0.3538 0.3813 0.3331 0.2940 0.2657 0.1283 0.2478 0.2363 0.2186 0.2038
0.1938 0.1935 0.1475 0.1837 0.1562 0.1689 0.1680 0.1453
free energy = -0.526410729137E+04 energy without entropy= -0.526412146660E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 40) ---------------------------------------
eigenvalue-minimisations : 5944
total energy-change (2. order) : 0.5754409E-05 (-0.1812939E-05)
number of electron 4283.9999972 magnetization
augmentation part 576.7530380 magnetization
free energy = -0.526410728561E+04 energy without entropy= -0.526412177326E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1707 1.0406 1.0638 0.7215 1.0397 0.7089
(the norm of the test charge is 1.0000)
1 -35.7486 2 -36.0705 3 -34.8589 4 -34.6555 5 -34.6597
6 -34.7327 7 -35.7252 8 -36.5829 9 -34.8568 10 -34.6559
11 -34.6596 12 -34.7343 13 -35.6821 14 -35.7467 15 -34.8510
16 -34.6553 17 -34.6600 18 -34.7290 19 -35.6194 20 -36.3577
21 -34.8542 22 -34.6556 23 -34.6599 24 -34.7291 25 -35.7408
26 -35.9323 27 -34.8597 28 -34.6548 29 -34.6607 30 -34.7319
31 -35.6992 32 -36.4425 33 -34.8544 34 -34.6552 35 -34.6608
36 -34.7330 37 -73.0939 38 -73.1399 39 -71.9925 40 -71.8223
41 -71.8256 42 -71.9388 43 -73.1564 44 -73.1831 45 -71.9793
46 -71.8225 47 -71.8254 48 -71.9397 49 -73.1313 50 -72.7622
51 -71.9841 52 -71.8221 53 -71.8253 54 -71.9358 55 -73.1463
56 -72.4695 57 -71.9739 58 -71.8225 59 -71.8255 60 -71.9364
61 -73.2008 62 -73.1862 63 -71.9901 64 -71.8224 65 -71.8244
66 -71.9307 67 -73.2265 68 -73.1477 69 -71.9777 70 -71.8227
71 -71.8246 72 -71.9312 73 -77.8727 74 -77.4850 75 -76.5622
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.415E+02 -.101E+02 -.208E+03 -.157E-11 0.127E-11 0.206E-10 0.415E+02 0.101E+02 0.209E+03 0.147E-01 -.195E-01 -.380E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00794 12.65316 31.94295 0.451249 -0.050761 0.437792
0.13147 13.73066 6.07078 1.201874 1.021392 0.430573
0.13743 14.49475 11.13971 0.071901 0.236698 0.018309
0.12898 10.26739 16.39787 0.084712 0.143520 -0.100155
0.10736 11.05044 21.62573 0.095182 0.133619 -0.098223
0.08667 11.83572 26.85248 0.057465 0.291081 -0.371858
5.20831 12.79459 31.91367 0.279861 -0.038646 0.447418
5.32377 13.83644 6.09219 1.599151 1.209255 0.176237
5.32580 14.63025 11.11906 0.104036 0.207770 -0.066476
5.31829 10.40368 16.37681 0.083829 0.142801 -0.099438
5.29663 11.18671 21.60467 0.095915 0.131635 -0.098106
5.27593 11.97192 26.83135 0.058133 0.293454 -0.373025
0.01991 7.65653 31.99150 0.523725 0.026264 0.561816
0.14674 8.71093 6.09413 1.407702 0.853537 0.097483
0.14669 9.49367 11.18566 0.062277 0.217405 0.057173
0.13880 5.26624 16.44625 0.085064 0.141217 -0.100539
0.11697 6.04895 21.67405 0.097299 0.135894 -0.097608
0.09638 6.83417 26.90103 0.056921 0.285653 -0.360123
5.21965 7.79936 31.96027 0.430294 -0.008349 0.756901
5.34474 8.82465 6.11701 2.044447 0.591949 -0.081207
5.33526 9.62919 11.16527 0.088685 0.180590 -0.015517
5.32813 5.40247 16.42518 0.083211 0.140952 -0.097404
5.30637 6.18504 21.65302 0.095915 0.136994 -0.098579
5.28562 6.97039 26.87985 0.058527 0.285597 -0.358582
0.03324 2.65486 32.04019 0.441300 0.037623 0.293861
0.16210 3.73709 6.14216 0.839257 1.453689 0.238216
0.15705 4.49208 11.23474 0.062378 0.257714 0.049211
0.14872 0.26485 16.49455 0.085261 0.143654 -0.099665
0.12694 1.04755 21.72255 0.094420 0.137526 -0.098543
0.10638 1.83273 26.94954 0.058832 0.300941 -0.380764
5.23151 2.79826 32.01202 0.454892 0.054509 0.371309
5.34133 3.84865 6.16398 1.795959 1.728203 0.160944
5.34493 4.62774 11.21558 0.104134 0.218614 -0.048357
5.33802 0.40113 16.47345 0.084595 0.142185 -0.097726
5.31625 1.18365 21.70146 0.094606 0.138808 -0.098147
5.29556 1.96896 26.92846 0.060416 0.303113 -0.384443
2.60257 10.40212 32.46187 -0.027015 -0.149743 0.412847
2.69748 11.48209 6.48906 0.091954 -0.148932 0.383282
2.65917 12.29607 11.65057 -0.121274 -0.229890 0.280396
2.63404 13.08594 16.87077 -0.102860 -0.094470 0.114186
2.61104 13.86852 22.09848 -0.123126 -0.090224 0.131607
2.59230 14.64825 27.32739 -0.070537 -0.232936 -0.177354
7.80102 10.53966 32.44644 -0.149755 -0.117394 0.256437
7.91367 11.61621 6.45438 -0.011452 -0.070306 0.193712
7.84921 12.43167 11.62945 -0.120249 -0.227835 0.250277
7.82325 13.22216 16.84968 -0.102748 -0.094786 0.115247
7.80021 14.00475 22.07744 -0.120914 -0.091007 0.131844
7.78157 14.78426 27.30622 -0.067058 -0.233463 -0.185685
2.62083 5.40094 32.51295 -0.090931 0.231276 0.145291
2.70687 6.48397 6.53555 -0.148792 0.142918 -0.122549
2.66871 7.29467 11.69885 -0.104289 -0.219161 0.272886
2.64387 8.08488 16.91886 -0.104276 -0.097438 0.118030
2.62102 8.86739 22.14673 -0.119605 -0.096370 0.127483
2.60184 9.64671 27.37518 -0.071222 -0.231813 -0.166601
7.81782 5.53799 32.49700 -0.259147 0.225506 0.193520
7.92041 6.62258 6.50103 0.138073 -0.000383 -0.348203
7.85893 7.43011 11.67797 -0.098744 -0.219088 0.248810
7.83316 8.22111 16.89779 -0.104054 -0.097937 0.117309
7.81050 9.00352 22.12555 -0.121558 -0.095784 0.128326
7.79115 9.78278 27.35410 -0.068640 -0.233241 -0.173670
2.62504 0.40133 32.56390 -0.074556 -0.085605 0.166137
2.70846 1.47107 6.58734 0.004092 -0.120252 0.397863
2.67907 2.29250 11.74792 -0.112210 -0.223195 0.287598
2.65407 3.08355 16.96756 -0.107342 -0.098318 0.112979
2.63055 3.86592 22.19528 -0.119523 -0.089112 0.130931
2.61176 4.64511 27.42430 -0.069436 -0.218134 -0.172993
7.82536 0.53821 32.55007 -0.214750 0.040594 0.113201
7.91717 1.59932 6.55137 0.009384 0.116723 0.232134
7.86927 2.42800 11.72754 -0.119092 -0.216959 0.252680
7.84327 3.21978 16.94649 -0.106082 -0.098765 0.113482
7.81994 4.00209 22.17407 -0.119337 -0.089839 0.132990
7.80102 4.78119 27.40320 -0.067670 -0.218135 -0.176019
4.77574 10.91429 34.79252 -1.035501 -0.907305 1.283421
2.24761 13.13333 34.43663 0.018206 -1.437705 1.550403
4.85385 11.98612 8.93357 -0.071866 -0.475828 0.295159
2.34910 14.13020 8.57226 -0.242013 0.164608 -0.361126
4.85637 12.79987 14.06852 -0.154387 -0.086559 0.100219
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4.10146 3.74068 9.66312 0.283044 0.108655 -0.074374
1.54302 0.82721 11.99834 -0.139196 -0.261291 0.060500
4.10982 1.36187 10.88641 0.049313 0.050088 -0.197156
3.37999 1.66585 13.44011 0.102737 0.055914 0.040798
0.90395 1.10697 14.66604 -0.083733 0.004749 0.144412
3.71107 3.84587 12.33523 0.069657 -0.021724 -0.011138
1.58315 3.05991 10.35767 -0.151554 -0.069563 0.045142
1.10542 3.44635 12.87324 0.107361 0.034291 -0.079007
4.08259 4.53439 14.92850 0.065395 -0.159659 -0.098754
1.52264 1.61483 17.22065 -0.079872 -0.183719 0.093230
4.07724 2.14929 16.13199 0.039724 0.071971 -0.106266
3.35659 2.44824 18.66683 0.127852 0.080305 0.110518
0.88249 1.88922 19.88816 -0.080631 0.000718 0.104710
3.68609 4.62727 17.56435 0.020911 -0.016520 0.085237
1.56332 3.84050 15.60710 -0.085706 0.003377 -0.171226
1.08274 4.22957 18.10765 0.090035 0.051983 -0.011549
4.07011 0.31493 20.20493 0.072770 -0.139158 -0.064888
1.50013 2.39736 22.44895 -0.097211 -0.193586 0.076582
4.05502 2.93178 21.36042 0.045119 0.057980 -0.107313
3.33467 3.23066 23.89413 0.121028 0.060384 0.065645
0.86031 2.67100 25.11574 -0.087148 -0.023617 0.132708
3.67427 0.40831 22.84149 0.027468 -0.020271 0.072939
1.54115 4.62291 20.83236 -0.086404 0.003761 -0.162663
1.07139 0.01104 23.38063 0.101058 0.050669 -0.012429
4.04822 1.09830 25.43144 0.087839 -0.138902 -0.065124
1.47761 3.17785 27.67788 -0.004866 -0.255318 0.348578
4.03496 3.71421 26.58034 0.081294 0.100758 -0.125139
3.31282 4.01457 29.11872 0.100586 0.040670 0.341944
0.83923 3.46024 30.36244 -0.055780 0.221671 0.044836
3.65031 1.19352 28.06991 0.036034 0.003011 0.461566
1.52875 0.40384 26.10943 -0.082686 0.013821 -0.010935
1.04662 0.79533 28.62424 -0.015889 0.101978 0.380883
4.02551 1.87261 30.67134 -0.218331 -0.345928 -0.073174
6.67870 4.09699 32.94447 -0.399694 0.573738 -1.059782
9.22119 4.62328 31.83215 0.252270 -0.052348 -0.055507
8.47140 -0.08814 34.44608 0.703207 0.629671 -0.390045
6.01292 4.28490 35.69978 -0.136196 -0.676642 0.534044
8.81508 2.09602 33.32614 0.507225 -0.281048 -0.809548
6.68946 1.33027 31.37545 -0.094832 0.169034 -0.352700
6.25624 1.73668 33.91024 -0.086773 0.053320 -0.753580
9.09356 2.50124 35.92020 -0.773064 -1.329745 0.305354
6.76514 0.21655 6.68128 -1.475028 -1.568849 -0.440106
9.32371 0.57379 5.43631 -0.358437 -0.758297 -1.571633
8.56464 1.02593 8.13862 1.011931 0.165696 0.287945
6.12788 0.46216 9.38346 -0.085652 -0.021985 0.228149
8.94165 3.20082 6.97970 -0.447039 -0.536278 -0.227073
6.80060 2.36515 5.07882 -0.108272 -0.119246 0.664942
6.33756 2.79909 7.61993 -0.056490 0.379703 -0.039205
9.28748 3.87753 9.64246 0.510263 0.054334 0.049069
6.73201 0.96347 11.97671 -0.141767 -0.261893 0.065429
9.29870 1.49831 10.86665 0.082112 0.058017 -0.273304
8.56924 1.80213 13.41924 0.100756 0.050664 0.049580
6.09326 1.24311 14.64502 -0.081895 0.005976 0.140599
8.89978 3.98188 12.31425 0.086186 -0.013819 -0.014649
6.77287 3.19630 10.33397 -0.141621 -0.082720 0.139884
6.29475 3.58251 12.85148 0.104146 0.028251 -0.065524
9.27185 4.67063 14.90740 0.064686 -0.159034 -0.097233
6.71198 1.75102 17.19963 -0.080280 -0.183977 0.092627
9.26654 2.28538 16.11093 0.038590 0.073069 -0.105277
8.54590 2.58443 18.64571 0.127849 0.080084 0.110876
6.07183 2.02539 19.86706 -0.081037 0.000891 0.105560
8.87543 4.76343 17.54331 0.020343 -0.016622 0.084884
6.75262 3.97670 15.58600 -0.085264 0.003875 -0.171341
6.27206 4.36576 18.08658 0.090131 0.051930 -0.013377
9.25942 0.45114 20.18390 0.072523 -0.139873 -0.067649
6.68944 2.53354 22.42786 -0.097141 -0.193716 0.076419
9.24437 3.06799 21.33935 0.044911 0.057845 -0.107551
8.52399 3.36686 23.87309 0.120642 0.060402 0.064644
6.04959 2.80714 25.09460 -0.087916 -0.023277 0.134132
8.86357 0.54450 22.82040 0.027095 -0.019725 0.073621
6.73046 4.75909 20.81127 -0.086140 0.003637 -0.163363
6.26070 0.14724 23.35961 0.100956 0.050186 -0.012367
9.23752 1.23450 25.41039 0.087896 -0.140008 -0.066295
6.66692 3.31397 27.65722 -0.009662 -0.259121 0.346660
9.22429 3.85030 26.55921 0.080857 0.102424 -0.125103
8.50158 4.15035 29.09716 0.117672 0.052597 0.351174
6.02875 3.59726 30.33976 -0.028159 0.257861 -0.025846
8.83926 1.32976 28.04873 0.033902 0.003858 0.470040
6.71806 0.54000 26.08836 -0.084004 0.014401 -0.008469
6.23576 0.93145 28.60358 -0.005285 0.106841 0.361791
9.21505 2.00926 30.64972 -0.210525 -0.343377 -0.010793
0.56738 1.90984 39.99949 -0.171956 -0.015649 -0.019429
0.79349 2.25763 3.37283 -0.084902 0.349647 0.170459
0.99937 0.21722 1.05277 0.026007 -0.020574 0.184280
2.85413 0.31110 40.02787 -0.221466 -0.243612 0.057792
0.88019 -0.22127 37.79590 0.131084 -0.149481 -1.161965
3.08197 0.67023 3.28930 0.474708 -0.390185 1.040483
-0.02346 6.06735 39.95841 -0.073471 0.014825 -0.000626
0.13847 6.43261 3.26969 0.161094 0.172706 1.177492
0.42042 4.37026 1.03616 0.037855 -0.033872 0.200208
2.27677 4.46082 39.98960 -0.292164 -0.311197 0.270969
0.31110 3.99091 37.71435 0.455419 0.187910 -1.319169
2.49237 4.85878 3.11837 0.037118 -0.058760 0.046943
2.72883 2.76999 0.99553 -0.439849 -0.374927 -0.390087
4.60446 2.86536 40.04005 0.020347 0.027560 0.990855
2.66907 2.40619 37.91519 0.058498 -0.330981 -0.658249
4.73317 3.18896 2.97519 0.339793 0.581566 0.016730
5.04752 1.16674 1.02046 0.192273 0.026632 -0.533829
6.91992 1.27018 39.98529 0.251132 0.058515 -0.076950
4.91026 0.78311 38.07208 -0.078590 0.083375 -0.920951
7.02351 1.69507 3.40574 0.179417 0.065460 0.416115
1.69797 8.61610 39.94801 -0.273310 -0.055878 0.319469
1.87320 8.94068 3.11087 -0.384848 -0.222208 0.428397
2.14661 6.91748 0.95711 -0.293310 -0.102954 -0.663695
4.00855 7.00441 39.97697 -0.005035 0.060996 0.803995
2.03413 6.54809 37.96347 -0.260024 -0.183511 -0.288942
4.15197 7.31024 3.04550 0.002349 0.083489 -0.304204
4.46229 5.31542 1.00321 0.122410 0.078770 -0.387191
6.33074 5.41445 39.94476 0.100255 0.004249 0.346368
4.32045 4.89363 37.98876 0.005584 0.328189 -0.330811
6.47408 5.85971 3.16599 0.093249 0.197591 0.561800
6.77124 3.72084 0.98746 0.314799 -0.070681 -0.017631
8.63072 3.80463 39.98244 0.233147 0.023550 0.584065
6.56111 3.42085 37.87142 0.281561 0.066302 -0.777637
8.76669 4.20886 3.10272 0.453799 0.226725 0.004178
9.07349 2.10323 1.00230 0.034899 -0.049068 0.040009
8.92130 1.84292 37.82125 -0.145438 -0.271841 -0.598915
1.11670 12.76393 39.90311 -0.101497 -0.019987 0.035304
1.32825 13.04957 3.23063 -0.273250 0.395090 0.012027
1.55504 11.06775 0.92684 -0.084485 0.007686 -0.283073
3.41389 11.15245 39.91679 -0.145100 -0.089171 0.051642
1.42440 10.63951 37.85828 -0.258925 -0.326057 -0.355367
3.60592 11.47182 3.19166 0.100573 -0.734297 1.034481
3.85994 9.46557 0.96999 -0.278076 0.041810 -0.004177
5.72746 9.56576 39.92783 -0.132443 0.029633 0.684557
3.74092 9.02650 37.81623 -0.284809 -0.117015 -0.420546
5.86440 9.98496 2.95934 -0.053282 -0.237654 0.004264
6.16980 7.86637 0.96233 0.155273 -0.046073 -0.576881
8.03593 7.95768 39.94667 0.305713 0.199217 0.394770
5.99290 7.54466 37.89021 0.166897 -0.337258 0.063261
8.11351 8.26668 3.12925 0.000791 0.069546 0.481577
8.48904 6.26150 0.96291 0.133456 0.174854 -0.402702
8.30959 5.91118 37.92774 0.154160 0.178479 -0.125718
3.27250 13.61361 0.91209 -0.378039 -0.207405 -0.011909
5.14895 13.70509 39.92250 -0.039184 0.034310 0.952690
3.21519 13.22210 37.72690 -0.231814 -0.145146 -0.784065
5.28322 14.11640 2.84965 0.201164 0.210203 0.487696
5.58419 12.01276 0.91177 0.142580 0.029209 -0.609714
7.45971 12.10977 39.88703 0.281899 0.231306 -0.017465
5.41938 11.70269 37.90943 0.004310 -0.582243 -0.280916
7.51911 12.46206 3.29411 0.173864 0.429040 0.057221
7.91246 10.40859 0.91211 0.213584 0.361180 -0.102607
9.76395 10.50485 39.89541 -0.048043 -0.033814 -0.120407
7.68552 10.02594 37.86604 0.004636 0.220677 -0.311477
9.86466 10.87189 3.22974 -0.491195 -0.406421 1.795622
10.20881 8.80645 0.96334 -0.016204 -0.001595 0.353655
10.04472 8.41658 37.59125 -0.069374 0.060529 -1.747073
7.33348 14.56521 0.87189 0.287842 0.204810 0.171820
9.18875 14.66497 39.86731 0.068000 -0.003575 0.000456
7.09194 14.23371 37.74276 -0.054034 0.162939 -0.882842
9.31244 15.09406 3.15071 0.033412 0.157113 1.267928
9.62660 12.96740 0.90263 0.023067 -0.039364 0.334023
9.45688 12.63410 37.63349 -0.105517 -0.273417 0.463739
0.60821 1.92222 37.86019 0.110536 0.053136 0.193107
0.70976 2.30061 1.08034 0.087154 -0.052838 0.053972
1.01629 0.17661 3.18891 0.226207 0.029811 0.069085
2.89819 0.31520 37.84043 0.217056 -0.405171 0.466475
0.85247 -0.15526 40.00482 0.039291 -0.118490 -0.142723
3.01642 0.69257 1.10915 0.016232 -0.061774 0.096946
-0.00596 6.06140 37.80300 -0.025404 -0.014484 0.484987
0.12527 6.45385 1.05606 -0.027251 -0.055866 0.257831
0.43536 4.35331 3.22751 0.287592 0.014183 -0.113530
2.34167 4.47800 37.86070 0.150921 -0.245050 0.408139
0.26410 3.99810 39.95444 0.091340 -0.090728 -0.107734
2.43343 4.84386 1.05627 0.055534 -0.093923 -0.117885
2.81694 2.79236 3.03735 -0.357143 -0.212756 0.253268
4.66511 2.90337 38.09097 -0.392016 -0.335006 -0.412977
2.57103 2.38921 39.96934 0.111944 -0.090428 0.039131
4.74623 3.24190 1.04362 0.064228 -0.046118 -0.495971
5.05374 1.15746 3.08558 0.244793 0.325773 -0.353627
6.90614 1.29569 37.79726 -0.104111 0.390526 0.319216
4.88598 0.78673 39.98968 0.058659 -0.018537 0.698416
7.05696 1.63493 1.07329 0.107597 0.115531 -0.107923
1.74340 8.59150 37.86021 -0.267542 -0.439662 0.417785
1.85005 8.99446 1.01523 -0.063695 -0.157919 -0.057399
2.20453 6.84587 2.91644 -0.463941 0.155263 0.526311
4.01937 6.93178 38.04273 -0.032400 0.171666 -0.458798
1.98757 6.54220 39.92999 -0.019056 -0.092634 0.461502
4.16092 7.39355 1.01174 -0.039489 -0.075512 -0.135301
4.47848 5.29143 3.06596 0.187540 0.084249 -0.290635
6.32713 5.47957 37.85959 -0.123364 0.270752 0.362609
4.29911 4.93515 39.94284 0.047008 -0.109420 0.706206
6.47139 5.78804 1.03277 0.045849 0.212959 0.019646
6.75122 3.80381 3.03732 0.210368 0.074152 0.139514
8.59810 3.90029 37.94192 0.451171 -0.171465 -0.056571
6.61538 3.33246 39.94972 0.124094 0.188636 0.190582
8.78140 4.18041 1.03555 0.116905 0.101915 0.000851
9.07815 2.12615 3.11275 0.014187 0.346723 0.088779
8.92219 1.72530 39.95854 0.051395 0.183412 -0.073188
1.14404 12.74633 37.77507 -0.132229 -0.385505 0.293096
1.26652 13.15076 0.96787 -0.068191 -0.085594 0.050391
1.55116 10.95482 2.95496 -0.086743 0.223483 0.360809
3.40625 11.08793 37.81535 -0.017063 -0.536927 0.505407
1.40773 10.69765 39.88817 -0.091441 -0.149411 0.161164
3.57246 11.54453 0.99299 -0.119233 -0.080989 -0.000885
3.85866 9.41226 3.08410 -0.015025 -0.139933 -0.154869
5.70907 9.59553 37.91450 -0.257428 -0.046736 0.302959
3.71812 9.08889 39.88753 -0.060157 -0.160190 0.157000
5.88695 9.93756 0.98265 -0.039477 0.099619 -0.356190
6.09118 7.90171 2.91596 0.357061 -0.069027 0.396352
7.95345 7.99357 37.90269 0.324472 -0.054825 0.095993
6.02890 7.48500 39.90612 -0.053927 0.123141 0.334627
8.19895 8.33276 1.00415 -0.007478 0.027829 0.173365
8.46907 6.25667 3.02064 0.125424 0.299784 -0.108958
8.33754 5.87924 39.90735 0.011509 0.118653 0.504575
3.30504 13.61528 3.04098 0.086255 -0.117975 -0.092640
5.15923 13.75121 37.92098 -0.245471 -0.198745 0.349202
3.12874 13.23978 39.85223 -0.065955 -0.089189 -0.020577
5.30229 14.08849 0.93697 0.023850 0.061582 -0.606983
5.51489 11.98467 2.92708 0.419561 0.345782 0.135320
7.40332 12.11577 37.73073 -0.242812 0.058944 0.325973
5.44427 11.64028 39.87255 -0.079185 0.070859 0.455825
7.61433 12.48638 0.96297 -0.027233 0.043316 -0.033396
7.86111 10.39017 3.02595 -0.217751 0.215172 -0.201950
9.74711 10.52320 37.70554 -0.289950 -0.303880 0.447654
7.75528 10.03114 39.86633 -0.067446 0.091245 0.359766
9.92171 10.87556 0.96182 -0.116957 0.049174 0.108567
10.19626 8.78528 3.17068 -0.308091 -0.022575 0.051492
10.06267 8.42419 39.85503 -0.063450 -0.022459 -0.270811
7.30437 14.58447 3.00934 0.002072 0.269130 -0.099636
9.17010 14.70763 37.73808 0.062634 0.008406 0.169880
7.17213 14.18314 39.82978 0.023310 0.147092 0.072535
9.33711 15.02929 0.91779 0.025220 0.090334 0.167844
9.61117 12.94734 3.08850 -0.051742 0.075804 0.289959
9.47832 12.57698 39.85744 -0.045857 0.062122 -0.142863
-----------------------------------------------------------------------------------
total drift: 0.021684 -0.041018 -0.043316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5264.1072856124 eV
energy without entropy= -5264.1217732560 energy(sigma->0) = -5264.11211483
d Force = 0.7173316E+01[-0.438E-01, 0.144E+02] d Energy = 0.7290340E+01-0.117E+00
d Force = 0.2327794E+04[ 0.214E+04, 0.252E+04] d Ewald = 0.1423619E+04 0.904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -7.290340 1 .order -7.167759 -17.317600 2.982082
(g-gl).g = 0.175E+02 g.g = 0.176E+02 gl.gl = 0.369E+02
g(Force) = 0.140E+02 g(Stress)= 0.354E+01 ortho = 0.953E-01
gamma = 0.47373
trial = 0.98351
opt step = 0.84338 (harmonic = 0.83903) maximal distance =0.13946718
next E = -5264.319369 (d E = -7.50242)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) : 0.2164022E+00 (-0.9927976E+01)
number of electron 4283.9999752 magnetization
augmentation part 574.9849867 magnetization
free energy = -0.526389088917E+04 energy without entropy= -0.526390679719E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.5445806E+01 (-0.1392442E+01)
number of electron 4283.9999754 magnetization
augmentation part 580.7924776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1341
0.1341
free energy = -0.526933669478E+04 energy without entropy= -0.526903137004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 12384
total energy-change (2. order) : 0.1672594E+01 (-0.1241229E+01)
number of electron 4283.9999755 magnetization
augmentation part 575.4369045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
1.2078 0.0327
free energy = -0.526766410058E+04 energy without entropy= -0.526784471758E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 15672
total energy-change (2. order) : 0.1688943E+01 (-0.3347653E+00)
number of electron 4283.9999748 magnetization
augmentation part 576.2798225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5573
1.3466 0.0335 0.2917
free energy = -0.526597515737E+04 energy without entropy= -0.526615768864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 14528
total energy-change (2. order) :-0.1470682E+01 (-0.3613797E+00)
number of electron 4283.9999754 magnetization
augmentation part 576.8986396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4667
1.3885 0.3603 0.0334 0.0847
free energy = -0.526744583908E+04 energy without entropy= -0.526757066528E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 14112
total energy-change (2. order) : 0.1770080E+01 (-0.3423983E+00)
number of electron 4283.9999751 magnetization
augmentation part 576.0024561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4434
1.4607 0.4320 0.2217 0.0334 0.0690
free energy = -0.526567575918E+04 energy without entropy= -0.526591608749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 15144
total energy-change (2. order) : 0.6478571E+00 (-0.7918865E-01)
number of electron 4283.9999752 magnetization
augmentation part 576.3583946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4926
1.5245 0.7935 0.3590 0.1727 0.0334 0.0725
free energy = -0.526502790211E+04 energy without entropy= -0.526516284964E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 14336
total energy-change (2. order) : 0.4285036E+00 (-0.6115187E-01)
number of electron 4283.9999753 magnetization
augmentation part 576.4893341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4798
1.5124 0.6902 0.6364 0.2654 0.0334 0.1480 0.0726
free energy = -0.526459939854E+04 energy without entropy= -0.526475225368E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 14272
total energy-change (2. order) : 0.2169127E+00 (-0.3463486E-01)
number of electron 4283.9999754 magnetization
augmentation part 576.6857050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5078
1.4982 0.8760 0.8760 0.3340 0.2246 0.0334 0.1473 0.0727
free energy = -0.526438248588E+04 energy without entropy= -0.526446129131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 13872
total energy-change (2. order) : 0.5098175E-01 (-0.1197816E-01)
number of electron 4283.9999754 magnetization
augmentation part 576.8118563 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
1.4719 1.0152 1.0152 0.3925 0.3925 0.0334 0.0726 0.1983 0.1504
free energy = -0.526433150413E+04 energy without entropy= -0.526437310923E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 13448
total energy-change (2. order) : 0.1067666E-01 (-0.6107559E-02)
number of electron 4283.9999753 magnetization
augmentation part 576.8927072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5720
1.3876 1.2946 1.2946 0.6856 0.3582 0.0334 0.2665 0.0726 0.1548 0.1716
free energy = -0.526432082747E+04 energy without entropy= -0.526434525511E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 14360
total energy-change (2. order) : 0.5840899E-02 (-0.3619646E-02)
number of electron 4283.9999754 magnetization
augmentation part 576.9288339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
1.4805 1.4805 1.1467 0.8658 0.3776 0.3776 0.0334 0.0726 0.2344 0.1550
0.1681
free energy = -0.526431498657E+04 energy without entropy= -0.526432639361E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 15472
total energy-change (2. order) :-0.1873702E-02 (-0.5471888E-02)
number of electron 4283.9999753 magnetization
augmentation part 576.9196888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
1.7282 1.7282 1.0419 1.0419 0.5819 0.3578 0.0334 0.2703 0.0726 0.1837
0.1528 0.1528
free energy = -0.526431686027E+04 energy without entropy= -0.526432101260E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 15352
total energy-change (2. order) :-0.9511561E-03 (-0.3691739E-02)
number of electron 4283.9999754 magnetization
augmentation part 576.9512613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6191
1.8350 1.8350 1.1084 1.1084 0.6309 0.3788 0.3275 0.0334 0.2436 0.0726
0.1724 0.1535 0.1480
free energy = -0.526431781143E+04 energy without entropy= -0.526430585557E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 14352
total energy-change (2. order) : 0.1878609E-02 (-0.1372709E-02)
number of electron 4283.9999754 magnetization
augmentation part 576.9359277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
1.8836 1.8836 1.2661 1.2661 0.7453 0.5198 0.0334 0.3389 0.2942 0.0726
0.2200 0.1687 0.1549 0.1445
free energy = -0.526431593282E+04 energy without entropy= -0.526430085808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 14784
total energy-change (2. order) : 0.4350743E-02 (-0.9506494E-03)
number of electron 4283.9999753 magnetization
augmentation part 576.8608450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
1.8383 1.8383 1.3518 1.3518 0.7540 0.5825 0.0334 0.3263 0.3263 0.0726
0.2487 0.2020 0.1678 0.1551 0.1439
free energy = -0.526431158208E+04 energy without entropy= -0.526430904698E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 15176
total energy-change (2. order) : 0.1417196E-02 (-0.4392586E-03)
number of electron 4283.9999754 magnetization
augmentation part 576.8259538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
2.1490 1.4417 1.4417 1.4251 0.7230 0.7230 0.0334 0.3991 0.3404 0.3026
0.0726 0.2270 0.1714 0.1679 0.1545 0.1442
free energy = -0.526431016488E+04 energy without entropy= -0.526431240825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 14136
total energy-change (2. order) : 0.2716320E-03 (-0.1242296E-03)
number of electron 4283.9999753 magnetization
augmentation part 576.8156682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
2.1627 1.4852 1.4852 1.3418 0.8108 0.8108 0.4282 0.4282 0.0334 0.3453
0.2805 0.0726 0.2178 0.1440 0.1547 0.1684 0.1666
free energy = -0.526430989325E+04 energy without entropy= -0.526431279623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 13544
total energy-change (2. order) : 0.3818894E-04 (-0.5298834E-04)
number of electron 4283.9999753 magnetization
augmentation part 576.8099509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
1.8135 1.8135 1.4051 1.4051 0.9839 0.9839 0.5363 0.5363 0.0334 0.3271
0.3118 0.0726 0.2508 0.2182 0.1440 0.1546 0.1682 0.1648
free energy = -0.526430985506E+04 energy without entropy= -0.526431326222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 13136
total energy-change (2. order) : 0.3383029E-05 (-0.3751182E-04)
number of electron 4283.9999753 magnetization
augmentation part 576.8058160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
2.1409 2.1409 1.3938 1.3938 0.9365 0.9365 0.7863 0.5098 0.0334 0.3467
0.3467 0.2819 0.0726 0.2217 0.1917 0.1441 0.1545 0.1679 0.1646
free energy = -0.526430985168E+04 energy without entropy= -0.526431391229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 11704
total energy-change (2. order) : 0.1527014E-04 (-0.4311290E-04)
number of electron 4283.9999753 magnetization
augmentation part 576.8023095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
2.3154 2.3154 1.4326 1.4326 1.0305 0.8529 0.8529 0.5562 0.4291 0.0334
0.3354 0.3039 0.0726 0.2489 0.2195 0.1440 0.1678 0.1678 0.1548 0.1570
free energy = -0.526430983641E+04 energy without entropy= -0.526431446890E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) : 0.4993065E-04 (-0.2850270E-04)
number of electron 4283.9999753 magnetization
augmentation part 576.7983996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.3654 2.3654 1.4506 1.4506 1.0741 0.8655 0.8655 0.6365 0.4544 0.0334
0.3330 0.3330 0.0726 0.2754 0.2250 0.2071 0.1669 0.1669 0.1542 0.1441
0.1484
free energy = -0.526430978648E+04 energy without entropy= -0.526431526506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 8504
total energy-change (2. order) : 0.1978927E-04 (-0.1032673E-04)
number of electron 4283.9999753 magnetization
augmentation part 576.7954112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.3557 2.3557 1.4899 1.4899 1.1197 0.9171 0.9171 0.6987 0.4586 0.4511
0.0334 0.3307 0.3093 0.0726 0.2576 0.2213 0.1894 0.1688 0.1643 0.1546
0.1440 0.1450
free energy = -0.526430976669E+04 energy without entropy= -0.526431592211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 7224
total energy-change (2. order) : 0.5114882E-05 (-0.2833571E-05)
number of electron 4283.9999753 magnetization
augmentation part 576.7954112 magnetization
free energy = -0.526430976157E+04 energy without entropy= -0.526431604269E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1707 1.0406 1.0638 0.7215 1.0397 0.7089
(the norm of the test charge is 1.0000)
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576 -63.4768
E-fermi : 6.0302 XC(G=0): -11.4671 alpha+bet :-14.6055
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 19424.21929 19424.21929 19424.21929
Ewald 34448.76259 32475.72218************ 260.22828 -8566.94814 1348.61308
Hartree160073.77168159547.84517************ 8.26869 -5622.50099 59.00702
E(xc) -20329.95125-20334.51417-20358.96223 0.19952 -9.70429 -0.71397
Local ************************275882.37131 -307.14631 14207.21253 -1363.17536
n-local-11996.38212-11920.49774-11807.39983 55.21859 -3.10929 35.74011
augment 7279.14464 7244.31109 7147.14077 1.40296 -10.06424 -4.38759
Kinetic 79277.74523 79186.06925 79112.75888 -50.42879 -4.97523 -77.97820
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -98.1040245 -103.9195488 -67.9674281 -32.2570590 -10.0896447 -2.8949065
in kB -24.6296223 -26.0896457 -17.0636433 -8.0983342 -2.5330677 -0.7267842
external PRESSURE = -22.5943038 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6381.75
direct lattice vectors reciprocal lattice vectors
10.366246080 0.264146897 -0.042095562 0.096461671 0.000267254 0.000380352
-0.040989034 14.990624374 -0.137873324 -0.001697367 0.066709345 0.000611475
-0.160881196 -0.380540142 41.068772706 0.000093175 0.000224226 0.024351843
length of vectors
10.369696399 14.991314428 41.070850797 0.096462791 0.066733737 0.024353054
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.894E+00 0.281E+01 -.825E+03 -.106E+01 -.317E+01 0.831E+03 0.263E+00 0.264E+00 -.607E+01 -.177E-03 -.102E-02 -.113E-01
0.869E+00 0.154E+01 0.674E+03 -.989E+00 -.155E+01 -.682E+03 -.100E+00 -.140E+00 0.814E+01 -.974E-03 0.521E-03 0.116E-01
0.229E+02 -.146E+01 0.168E+03 -.234E+02 0.168E+01 -.169E+03 0.440E+00 -.309E+00 0.345E+00 -.262E-02 0.479E-03 0.116E-02
-.871E+01 -.223E+01 -.294E+03 0.884E+01 0.212E+01 0.292E+03 -.103E+00 0.171E+00 0.112E+01 0.963E-03 0.215E-02 -.574E-02
-.113E+01 -.304E+02 -.810E+03 0.132E+01 0.311E+02 0.816E+03 0.140E+00 -.416E+00 -.618E+01 0.257E-02 -.570E-02 -.115E-01
-.623E+01 0.145E+02 0.706E+03 0.689E+01 -.143E+02 -.712E+03 -.936E+00 -.855E-01 0.638E+01 0.114E-02 -.322E-02 0.124E-01
-.344E+01 0.306E+01 0.138E+03 0.361E+01 -.318E+01 -.137E+03 -.241E+00 0.211E+00 -.936E+00 -.124E-02 -.537E-02 0.286E-02
-.245E+02 -.790E+01 -.359E+03 0.249E+02 0.790E+01 0.361E+03 -.390E+00 0.421E-01 -.209E+01 0.112E-02 -.430E-02 -.378E-02
-.179E+02 0.159E+01 -.809E+03 0.182E+02 -.187E+01 0.815E+03 -.471E+00 0.510E+00 -.619E+01 0.138E-02 -.114E-01 -.131E-01
0.183E+02 0.391E+01 0.656E+03 -.184E+02 -.424E+01 -.661E+03 -.127E+00 0.763E-01 0.507E+01 0.295E-02 -.803E-02 0.148E-01
-.225E+02 -.993E+01 0.152E+03 0.229E+02 0.100E+02 -.151E+03 -.399E+00 0.676E-02 -.622E+00 0.181E-02 -.989E-02 0.352E-02
0.846E+00 -.155E+02 -.349E+03 -.424E+00 0.157E+02 0.350E+03 -.534E+00 -.154E+00 -.122E+01 -.878E-03 -.101E-01 -.478E-02
0.185E+02 -.124E+02 -.801E+03 -.187E+02 0.123E+02 0.806E+03 -.139E+00 0.137E+00 -.423E+01 -.221E-02 -.137E-01 -.155E-01
0.263E+01 -.455E+01 0.188E+03 -.253E+01 0.468E+01 -.189E+03 -.161E+00 -.143E+00 0.651E+00 -.378E-03 -.977E-02 0.349E-02
-.179E+02 -.803E+01 -.802E+03 0.182E+02 0.806E+01 0.807E+03 -.243E+00 0.271E+00 -.546E+01 0.240E-02 0.443E-02 -.117E-01
0.210E+02 -.144E+02 0.654E+03 -.216E+02 0.145E+02 -.660E+03 0.642E+00 -.146E-01 0.587E+01 0.318E-02 0.780E-02 0.141E-01
-.251E+02 0.104E+01 0.164E+03 0.254E+02 -.105E+01 -.164E+03 -.308E+00 0.144E+00 0.538E-01 0.267E-02 0.435E-02 0.309E-02
-.747E+01 0.251E+01 -.349E+03 0.758E+01 -.272E+01 0.350E+03 -.892E-01 0.285E+00 -.922E+00 -.215E-03 0.655E-02 -.544E-02
0.116E+02 -.227E+02 -.779E+03 -.122E+02 0.227E+02 0.783E+03 0.478E+00 0.124E+00 -.375E+01 -.889E-03 -.185E-02 -.113E-01
-.213E+01 -.241E+01 0.176E+03 0.229E+01 0.241E+01 -.177E+03 -.204E+00 0.605E-01 0.108E+01 0.261E-02 -.883E-03 0.205E-02
-----------------------------------------------------------------------------------------------
-.334E+02 -.872E+01 -.210E+03 0.131E-11 0.324E-11 -.508E-10 0.334E+02 0.872E+01 0.210E+03 0.648E-02 -.437E-01 0.119E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00396 12.65513 31.92874 0.297327 -0.036035 0.340177
0.12887 13.72319 6.06855 0.930517 0.855268 0.252827
0.12760 14.48605 11.13386 0.032847 0.215831 0.045938
0.12166 10.26548 16.38793 0.066630 0.135483 -0.081042
0.09940 11.05028 21.61163 0.074919 0.128233 -0.078928
0.07807 11.83698 26.83454 0.037797 0.261774 -0.294894
5.19651 12.79166 31.90033 0.184309 -0.010039 0.335383
5.31587 13.82727 6.09138 1.318788 1.025015 -0.034080
5.30989 14.61756 11.11325 0.058610 0.189409 -0.026977
5.30478 10.39765 16.36690 0.065729 0.134842 -0.080392
5.28249 11.18242 21.59060 0.075439 0.126500 -0.078809
5.26116 11.96906 26.81345 0.037494 0.265561 -0.297591
0.01928 7.66203 31.97518 0.371967 0.050212 0.439937
0.14613 8.70954 6.08958 1.146109 0.659526 -0.008958
0.14076 9.48944 11.17785 0.023742 0.199935 0.070789
0.13531 5.26880 16.43392 0.067004 0.133724 -0.081255
0.11285 6.05328 21.65757 0.077540 0.129832 -0.078308
0.09161 6.83994 26.88065 0.036563 0.256166 -0.283524
5.21159 7.80023 31.94527 0.315363 0.024903 0.579959
5.33739 8.82121 6.11225 1.721297 0.438959 -0.213937
5.32321 9.62093 11.15746 0.044965 0.168236 0.008624
5.31845 5.40092 16.41288 0.065224 0.134024 -0.078715
5.29605 6.18528 21.63656 0.075976 0.131197 -0.079206
5.27467 6.97204 26.85952 0.038275 0.256859 -0.283310
0.03588 2.66471 32.02160 0.312159 0.065950 0.207960
0.16685 3.73735 6.13597 0.609094 1.233095 0.100645
0.15483 4.49227 11.22451 0.026590 0.233841 0.065102
0.14904 0.27190 16.47986 0.067094 0.136494 -0.081180
0.12663 1.05637 21.70367 0.074859 0.129961 -0.079139
0.10542 1.84299 26.92678 0.038517 0.269662 -0.300485
5.22731 2.80344 31.99384 0.332228 0.087583 0.271880
5.34298 3.84937 6.15818 1.456998 1.451116 0.018184
5.33672 4.62391 11.20512 0.058953 0.200255 -0.013397
5.33215 0.40406 16.45879 0.066521 0.135622 -0.079588
5.30975 1.18837 21.68262 0.074900 0.131133 -0.078662
5.28843 1.97510 26.90574 0.039113 0.272475 -0.305210
2.58944 10.40732 32.44991 0.010737 -0.138380 0.222854
2.68461 11.47526 6.48555 0.059854 -0.174727 0.328830
2.64656 12.28861 11.64560 -0.098979 -0.200421 0.252649
2.62114 13.07946 16.86270 -0.092813 -0.075933 0.099417
2.59761 13.86378 22.08628 -0.109500 -0.070048 0.113304
2.57782 14.64557 27.31113 -0.053881 -0.194418 -0.132627
7.78032 10.54059 32.43364 -0.064886 -0.114268 0.108554
7.89189 11.60571 6.45217 0.038128 -0.125501 0.151131
7.83035 12.42015 11.62455 -0.098008 -0.198639 0.224859
7.80417 13.21157 16.84165 -0.092558 -0.076076 0.100513
7.78062 13.99590 22.06527 -0.107561 -0.070576 0.112701
7.76091 14.77750 27.28999 -0.052701 -0.194924 -0.137318
2.61050 5.41088 32.49829 -0.026891 0.175802 -0.001088
2.69852 6.48048 6.53054 -0.170117 0.107716 -0.128136
2.65999 7.29166 11.69158 -0.086531 -0.192360 0.242319
2.63479 8.08287 16.90842 -0.089972 -0.078723 0.102562
2.61139 8.86712 22.13216 -0.105138 -0.074848 0.111067
2.59119 9.64857 27.35656 -0.054999 -0.193875 -0.123972
7.80038 5.54361 32.48174 -0.150441 0.168574 0.051404
7.90222 6.61550 6.49645 0.154799 -0.056183 -0.301395
7.84393 7.42307 11.67072 -0.079912 -0.192401 0.224142
7.81789 8.21499 16.88739 -0.090799 -0.079114 0.101947
7.79467 8.99916 22.11103 -0.107716 -0.074045 0.111999
7.77432 9.78055 27.33552 -0.052635 -0.195355 -0.129048
2.61919 0.41496 32.54690 -0.033004 -0.067922 0.015073
2.70357 1.47327 6.57908 -0.017676 -0.147019 0.339467
2.67410 2.29409 11.73816 -0.094444 -0.199642 0.257629
2.64877 3.08601 16.95473 -0.094118 -0.080087 0.099821
2.62478 3.87016 22.17831 -0.109218 -0.069560 0.113655
2.60494 4.65143 27.40326 -0.052071 -0.180142 -0.128659
7.81229 0.54814 32.53218 -0.125959 0.019881 -0.014939
7.90422 1.59823 6.54437 0.029146 0.024024 0.178664
7.85800 2.42555 11.71773 -0.098120 -0.195062 0.229487
7.83180 3.21812 16.93369 -0.094794 -0.079502 0.098365
7.80797 4.00222 22.15714 -0.109893 -0.070144 0.115000
7.78802 4.78341 27.38219 -0.051477 -0.179613 -0.130232
4.75721 10.91291 34.77592 -0.826046 -0.667274 1.203355
2.23477 13.13152 34.42444 -0.002646 -1.174154 1.300224
4.83999 11.97748 8.92483 -0.090851 -0.418638 0.349610
2.33502 14.12111 8.56510 -0.196964 0.108782 -0.248474
4.84011 12.79090 14.06350 -0.141057 -0.065093 0.083150
2.30876 14.89836 13.71118 0.035963 0.176458 -0.100102
4.81901 13.57752 19.28808 -0.105851 -0.033103 0.063863
2.30125 10.68236 18.98307 0.044244 0.142387 -0.097841
4.79706 14.36004 24.51189 -0.158535 -0.053486 0.080835
2.27638 11.46595 24.20683 0.061629 0.164029 -0.114055
4.76872 10.14850 29.76856 -0.008422 -0.020956 -0.651600
2.27007 12.26196 29.40708 -0.092903 0.153289 -0.778856
9.94201 11.03271 34.80792 0.008178 -0.491637 0.720148
7.42511 13.25943 34.40017 -0.272756 -0.393887 1.066677
10.03262 12.11572 8.89000 -0.114761 -0.351557 0.291098
7.53374 14.25504 8.55173 -0.364330 0.101388 -0.348362
10.02339 12.92307 14.04239 -0.140645 -0.064456 0.082547
7.49190 15.03036 13.69012 0.037666 0.172131 -0.101812
10.00222 13.70959 19.26696 -0.107455 -0.032361 0.065747
7.48439 10.81440 18.96202 0.044160 0.143540 -0.097904
9.98023 14.49217 24.49085 -0.159171 -0.054313 0.080155
7.45946 11.59803 24.18576 0.062828 0.163513 -0.112812
9.95135 10.28023 29.75012 0.057704 -0.086244 -0.696766
7.45445 12.39394 29.38681 -0.107316 0.143364 -0.830536
4.75565 5.95298 34.82099 0.174991 0.603440 1.067302
2.25224 8.13710 34.47339 -0.020107 -0.674460 1.318946
4.85835 6.98554 8.96699 -0.088301 -0.436397 0.288185
2.34287 9.12022 8.60984 -0.106735 0.163009 -0.318256
4.85416 7.79389 14.10969 -0.135369 -0.055193 0.078686
2.32242 9.90093 13.75709 0.033162 0.172943 -0.113314
4.83290 8.58004 19.33368 -0.108089 -0.028968 0.062078
2.31481 5.68529 19.02889 0.044340 0.147740 -0.094860
4.81052 9.36350 24.55784 -0.146848 -0.055696 0.081328
2.29013 6.46948 24.25264 0.060210 0.165104 -0.108218
4.78173 5.15170 29.81638 0.022924 0.070821 -0.683748
2.28345 7.26466 29.45400 -0.082450 0.145286 -0.726403
9.96476 6.05941 34.84964 0.233558 0.371989 0.771440
7.45437 8.26405 34.45426 -0.183153 -0.602204 0.892318
10.05067 7.12254 8.93275 -0.166990 -0.366420 0.198217
7.54143 9.25254 8.59594 -0.244698 0.123939 -0.366621
10.03742 7.92608 14.08858 -0.132423 -0.054389 0.075181
7.50557 10.03295 13.73600 0.037011 0.169095 -0.115539
10.01597 8.71209 19.31275 -0.106380 -0.028367 0.059612
7.49800 5.81735 19.00785 0.043310 0.148159 -0.095709
9.99366 9.49557 24.53676 -0.147615 -0.054553 0.082785
7.47322 6.60155 24.23158 0.059929 0.165635 -0.107128
9.96515 5.28261 29.79676 0.052875 0.015274 -0.709085
7.46751 7.39662 29.43331 -0.097751 0.122899 -0.763565
4.76527 0.94084 34.81513 -0.535435 -0.386743 1.107154
2.26322 3.13296 34.50965 0.123179 -0.443277 1.140726
4.87159 1.98865 9.01387 0.041531 -0.465992 0.345074
2.36546 4.12639 8.66092 -0.248382 0.234378 -0.370790
4.86748 2.79729 14.15574 -0.136242 -0.059989 0.082038
2.33609 4.90435 13.80326 0.036762 0.168909 -0.103191
4.84657 3.58344 19.37964 -0.104401 -0.033392 0.064221
2.32850 0.68842 19.07522 0.043108 0.147383 -0.097987
4.82448 4.36661 24.60361 -0.156292 -0.052459 0.087231
2.30367 1.47260 24.29881 0.064102 0.164112 -0.107162
4.79535 0.15651 29.86082 0.021551 0.008193 -0.676077
2.29720 2.26772 29.50102 -0.065607 0.159645 -0.791783
9.96408 1.04503 34.84785 0.008492 -0.389442 0.608048
7.46993 3.25672 34.48869 -0.231428 0.006948 1.156385
10.06465 2.12479 8.98389 -0.063910 -0.384622 0.219466
7.56240 4.25926 8.65010 -0.409801 0.206272 -0.608831
10.05077 2.92946 14.13461 -0.136115 -0.057410 0.081385
7.51912 5.03654 13.78227 0.041781 0.163107 -0.104691
10.02966 3.71554 19.35865 -0.103190 -0.034320 0.063066
7.51158 0.82050 19.05414 0.044445 0.146689 -0.097828
10.00763 4.49871 24.58254 -0.156383 -0.051907 0.087747
7.48679 1.60468 24.27779 0.063714 0.164335 -0.107049
9.97827 0.28705 29.84125 0.060166 -0.035797 -0.710191
7.48084 2.39955 29.47953 -0.071963 0.139802 -0.801683
1.45508 13.95867 32.86039 -0.983016 0.502086 -1.257033
3.99306 14.49070 31.73537 0.238726 0.015449 -0.024451
3.23559 9.79479 34.34530 0.812232 1.558939 -0.313425
0.81837 14.34855 35.64651 0.059608 0.862141 1.010878
3.59284 11.96428 33.24481 0.322118 -0.111905 -0.561914
1.47155 11.20463 31.27436 -0.213235 0.243374 -0.251735
1.00610 11.59289 33.84616 0.107810 0.404485 -0.721122
3.87512 12.58430 35.84993 -0.280521 -0.641588 0.328657
1.53812 10.05905 6.57501 -0.479270 -0.195916 -0.442705
4.09445 10.58787 5.41969 -0.557731 0.990669 -1.164556
3.34764 10.88309 8.07295 0.525796 0.022747 0.235556
0.90424 10.32535 9.30923 -0.019470 -0.049308 0.133601
3.71482 13.05753 6.93340 -0.529786 -0.171272 -0.045092
1.52417 12.52187 4.98608 -0.119458 0.777444 -0.076348
1.11527 12.65526 7.54216 0.246569 0.062723 0.167518
4.06494 13.73234 9.56533 0.261199 0.145837 -0.074227
1.51392 10.82498 11.89663 -0.135514 -0.229198 0.047799
4.07559 11.35668 10.78791 0.045196 0.028282 -0.160680
3.34685 11.66093 13.33710 0.101531 0.056391 0.044093
0.87397 11.10571 14.56035 -0.069017 0.005275 0.150359
3.67601 13.83766 12.23554 0.066445 -0.002939 -0.013834
1.55206 13.05718 10.25943 -0.153475 -0.073620 0.016187
1.07295 13.44432 12.77429 0.120793 0.002499 -0.105733
4.04759 14.52594 14.82495 0.053365 -0.127992 -0.077648
1.49273 11.61354 17.11492 -0.083683 -0.165845 0.081043
4.04361 12.14563 16.02724 0.033555 0.067486 -0.098037
3.32326 12.44541 18.56003 0.118587 0.077163 0.101284
0.85169 11.88999 19.77898 -0.062035 0.001302 0.106208
3.65086 14.62135 17.45999 0.013016 -0.004971 0.077316
1.53114 13.83884 15.50463 -0.080096 -0.025288 -0.166013
1.04977 14.22955 18.00360 0.100476 0.019618 -0.029646
4.03826 10.31273 20.09454 0.061493 -0.114072 -0.047366
1.46951 12.39782 22.33919 -0.096612 -0.168860 0.066249
4.02084 12.92946 21.25147 0.035979 0.054412 -0.095085
3.30051 13.22939 23.78335 0.115290 0.060631 0.061657
0.82896 12.67353 25.00256 -0.066507 -0.023324 0.126772
3.64226 10.40900 22.73048 0.018582 -0.004413 0.064986
1.50844 14.62311 20.72591 -0.085204 -0.027958 -0.160807
1.04132 10.01705 23.27057 0.113495 0.013443 -0.036433
4.01564 11.09773 25.31714 0.073094 -0.106508 -0.045578
1.44675 13.18005 27.56376 -0.021002 -0.218158 0.291962
3.99991 13.71368 26.46772 0.073344 0.097838 -0.127269
3.27796 14.01490 29.00411 0.106935 0.066739 0.296869
0.80742 13.46386 30.24384 -0.046902 0.249203 0.112212
3.61774 11.19519 27.95513 0.037289 0.030617 0.389683
1.49921 10.41025 25.99649 -0.081623 -0.017156 -0.035093
1.01669 10.80342 28.50835 -0.007772 0.062148 0.322408
3.99264 11.87643 30.55407 -0.242722 -0.327779 -0.014497
6.63460 14.09011 32.83038 -0.602590 0.461848 -1.031924
9.17704 14.62226 31.71044 0.242202 -0.010856 -0.001470
8.43557 9.92888 34.34203 0.612772 1.042675 -0.191429
6.06236 14.41088 35.56431 0.229638 0.408860 0.784527
8.77553 12.09737 33.22527 0.320526 -0.230247 -0.607202
6.65221 11.33700 31.25283 -0.106638 0.182349 -0.209767
6.18566 11.72125 33.81789 0.517654 0.539332 -0.955461
9.14958 12.66435 35.82595 -0.012086 -0.544040 -0.904817
6.71493 10.19376 6.55134 -0.584485 -0.457763 -0.589618
9.34202 10.66827 5.34828 0.240961 0.465483 -1.723089
8.52597 11.01264 8.04552 0.697959 0.046265 0.121574
6.08866 10.45756 9.28472 0.057344 -0.122110 0.146459
8.90307 13.18556 6.91217 -0.447583 -0.382449 0.021390
6.88015 12.52251 4.98468 0.386824 0.423378 0.589882
6.29855 12.78029 7.53052 0.027620 0.240526 -0.040125
9.24634 13.86586 9.54664 0.418253 0.073598 -0.012710
6.69677 10.95690 11.87495 -0.138037 -0.227933 0.049808
9.25825 11.48893 10.76817 0.077496 0.045994 -0.256614
8.52988 11.79305 13.31644 0.098303 0.053852 0.049099
6.05708 11.23773 14.53933 -0.067961 0.006208 0.146576
8.85874 13.96961 12.21456 0.073490 0.002674 -0.009526
6.73556 13.18941 10.23561 -0.135300 -0.076715 0.090682
6.25599 13.57644 12.75283 0.117834 -0.001116 -0.102965
9.23069 14.65805 14.80387 0.053047 -0.126812 -0.076569
6.67590 11.74559 17.09392 -0.083260 -0.165939 0.080934
9.22672 12.27765 16.00617 0.032859 0.068080 -0.097811
8.50639 12.57750 18.53896 0.118747 0.076900 0.101238
6.03479 12.02206 19.75792 -0.062005 0.001315 0.106075
8.83397 14.75341 17.43894 0.013023 -0.005216 0.077104
6.71427 13.97090 15.48353 -0.079812 -0.024890 -0.166724
6.23290 14.36161 17.98258 0.099854 0.019463 -0.031096
9.22139 10.44480 20.07349 0.061396 -0.113466 -0.048193
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7.31178 14.54639 0.87964 0.287781 0.188017 0.113348
9.16580 14.66242 39.83878 0.067604 0.012679 0.056525
7.07799 14.23083 37.72136 -0.099928 0.173056 -0.872292
9.29063 15.06950 3.14089 0.028381 0.183214 1.315964
9.60575 12.94795 0.90710 0.012700 -0.020495 0.305991
9.43884 12.63150 37.62004 -0.158941 -0.251730 0.080972
0.60215 1.93928 37.83087 0.146646 0.023519 0.154892
0.70687 2.29869 1.07647 0.086798 -0.056534 0.132969
1.01301 0.17959 3.18559 0.228888 -0.019824 0.044968
2.89201 0.33254 37.81141 0.221903 -0.388058 0.398653
0.85089 -0.13668 39.97327 0.040918 -0.116191 -0.167676
3.01267 0.69029 1.10338 0.013643 -0.051151 0.161863
-0.01171 6.07615 37.77668 -0.013365 -0.043470 0.401131
0.12031 6.44850 1.05322 -0.024709 -0.049605 0.296153
0.42931 4.35110 3.22102 0.278995 -0.005880 -0.050330
2.33137 4.49121 37.82996 0.176638 -0.239655 0.381848
0.26044 4.01324 39.92607 0.080392 -0.087535 -0.158846
2.42693 4.83834 1.05422 0.053138 -0.077201 -0.065859
2.80583 2.78675 3.04348 -0.270063 -0.170859 0.127722
4.65398 2.91436 38.04537 -0.335068 -0.296682 -0.211522
2.56562 2.40409 39.93829 0.111501 -0.084292 0.025375
4.73825 3.23622 1.04366 0.052702 -0.054644 -0.449961
5.04457 1.15268 3.08885 0.252268 0.298947 -0.379776
6.89737 1.30418 37.77046 -0.098978 0.390369 0.238742
4.87933 0.80086 39.95422 0.048674 -0.016721 0.682095
7.04734 1.62820 1.06831 0.093076 0.107253 -0.002543
1.73258 8.60463 37.82891 -0.227687 -0.439510 0.414253
1.84108 8.98612 1.01524 -0.056050 -0.145092 -0.016043
2.19299 6.84359 2.93014 -0.385412 0.080978 0.299526
4.00858 6.94705 38.00011 -0.014119 0.089281 -0.276902
1.98016 6.55382 39.90042 -0.017687 -0.086055 0.407737
4.15051 7.38468 1.01219 -0.035307 -0.080783 -0.107288
4.46623 5.28528 3.06970 0.206858 0.064156 -0.301846
6.31577 5.48288 37.82794 -0.126626 0.298923 0.341669
4.29004 4.94686 39.91120 0.039096 -0.116442 0.640989
6.45927 5.77762 1.03076 0.041405 0.204802 0.062324
6.74081 3.78806 3.04254 0.170468 0.165089 0.043536
8.58639 3.90232 37.90444 0.399395 -0.085161 0.040951
6.60442 3.34245 39.91845 0.107724 0.179284 0.169271
8.76795 4.17023 1.03325 0.097270 0.089020 0.030276
9.06468 2.11483 3.11197 0.031293 0.358271 0.053292
8.90994 1.73493 39.92728 0.044449 0.176406 -0.087396
1.13108 12.75611 37.74911 -0.096963 -0.400870 0.272246
1.25477 13.13878 0.96976 -0.054071 -0.084436 0.115035
1.54097 10.95237 2.96551 -0.079552 0.118781 0.202501
3.39506 11.10162 37.78562 -0.023066 -0.579428 0.491511
1.39755 10.70610 39.86158 -0.081500 -0.140984 0.131045
3.55993 11.53231 0.99329 -0.110470 -0.078286 0.056367
3.84691 9.40532 3.08563 -0.010579 -0.155670 -0.133285
5.69778 9.59889 37.87820 -0.275086 -0.021583 0.363588
3.70630 9.09719 39.86080 -0.050358 -0.158079 0.106908
5.87227 9.92414 0.98471 -0.030053 0.103812 -0.307440
6.08270 7.88741 2.92831 0.276044 -0.028009 0.224399
7.94399 7.99659 37.86719 0.227331 -0.032331 0.167702
6.01591 7.49193 39.87718 -0.056295 0.117723 0.291166
8.18310 8.31964 1.00299 -0.016929 0.019606 0.196816
8.45491 6.24378 3.02595 0.106579 0.299428 -0.153471
8.32281 5.88579 39.87790 0.009540 0.110770 0.435082
3.28848 13.60138 3.04483 0.095121 -0.105243 -0.087786
5.14248 13.75119 37.88272 -0.221184 -0.148727 0.472874
3.11449 13.24452 39.82747 -0.047262 -0.083535 -0.057924
5.28505 14.07219 0.94282 0.027141 0.059895 -0.566556
5.50337 11.97117 2.93858 0.335882 0.309145 0.014122
7.39033 12.11752 37.70582 -0.276537 0.049740 0.295826
5.42870 11.64354 39.84451 -0.074974 0.084106 0.423371
7.59578 12.46968 0.96338 -0.027572 0.038912 0.062732
7.84671 10.37547 3.03038 -0.223252 0.214754 -0.224999
9.72985 10.52417 37.68199 -0.287620 -0.266801 0.385972
7.73805 10.03466 39.83933 -0.062668 0.077695 0.305188
9.90206 10.85871 0.96214 -0.112162 0.048467 0.168144
10.17891 8.77088 3.16453 -0.296278 -0.019385 0.118516
10.04410 8.42758 39.83074 -0.059040 -0.021298 -0.333235
7.28520 14.56326 3.01455 -0.004922 0.300230 -0.128304
9.14905 14.70168 37.71184 0.042761 0.065541 0.192050
7.15222 14.18316 39.80507 0.017014 0.135507 0.041236
9.31480 15.00914 0.92076 0.016765 0.082406 0.201406
9.59082 12.92855 3.08694 -0.067071 0.085702 0.293711
9.45713 12.57677 39.83162 -0.039439 0.065609 -0.174793
-----------------------------------------------------------------------------------
total drift: -0.002824 -0.041665 -0.029842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5264.3097615740 eV
energy without entropy= -5264.3160426863 energy(sigma->0) = -5264.31185528
d Force =-0.1507963E+00[-0.306E+00, 0.458E-02] d Energy = 0.2024760E+00-0.353E+00
d Force =-0.3066326E+03[-0.311E+03,-0.303E+03] d Ewald =-0.1775784E+03-0.129E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) : 0.2746751E+02 (-0.3913030E+03)
number of electron 4284.0000499 magnetization
augmentation part 573.0362724 magnetization
free energy = -0.523684226019E+04 energy without entropy= -0.523700063861E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.1539228E+03 (-0.3915932E+02)
number of electron 4284.0000415 magnetization
augmentation part 607.0032773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0959
0.0959
free energy = -0.539076504658E+04 energy without entropy= -0.539076139977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 12544
total energy-change (2. order) : 0.9308487E+02 (-0.1309170E+02)
number of electron 4284.0000498 magnetization
augmentation part 575.3585691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5194
1.0053 0.0335
free energy = -0.529768018033E+04 energy without entropy= -0.529769118171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 15336
total energy-change (2. order) : 0.5899236E+01 (-0.2123256E+01)
number of electron 4284.0000493 magnetization
augmentation part 577.7628946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5045
1.0946 0.0337 0.3851
free energy = -0.529178094392E+04 energy without entropy= -0.529206733653E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 14632
total energy-change (2. order) :-0.3828216E+01 (-0.6892598E+01)
number of electron 4284.0000499 magnetization
augmentation part 575.4491476 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
1.4086 0.8282 0.0336 0.2617
free energy = -0.529560916024E+04 energy without entropy= -0.529562249355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 14720
total energy-change (2. order) :-0.1011776E+01 (-0.8704414E+00)
number of electron 4284.0000495 magnetization
augmentation part 575.5135317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
1.5988 0.9141 0.0336 0.2689 0.2689
free energy = -0.529662093643E+04 energy without entropy= -0.529671565256E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 14472
total energy-change (2. order) : 0.8313530E+01 (-0.1141480E+01)
number of electron 4284.0000497 magnetization
augmentation part 574.6620578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6715
1.7900 0.8396 0.8396 0.0336 0.2869 0.2394
free energy = -0.528830740655E+04 energy without entropy= -0.528835982969E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 15312
total energy-change (2. order) : 0.6639070E+01 (-0.2273238E+00)
number of electron 4284.0000495 magnetization
augmentation part 574.6241358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6201
1.7784 0.8686 0.8686 0.0336 0.3242 0.2335 0.2335
free energy = -0.528166833653E+04 energy without entropy= -0.528163918708E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 12432
total energy-change (2. order) : 0.1732137E+01 (-0.3228255E+00)
number of electron 4284.0000493 magnetization
augmentation part 573.8115630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
1.7733 0.8392 0.8392 0.0336 0.3931 0.3931 0.3242 0.2357
free energy = -0.527993619958E+04 energy without entropy= -0.528000546834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 13592
total energy-change (2. order) : 0.3460123E+01 (-0.3240228E+00)
number of electron 4284.0000494 magnetization
augmentation part 574.4140378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5536
1.7846 0.8591 0.8591 0.0336 0.5034 0.3046 0.3046 0.2320 0.1015
free energy = -0.527647607676E+04 energy without entropy= -0.527658696878E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 12424
total energy-change (2. order) :-0.4740830E+00 (-0.5044691E-01)
number of electron 4284.0000494 magnetization
augmentation part 574.2073930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
1.8221 0.8953 0.8953 0.5168 0.0336 0.5075 0.3514 0.3010 0.2436 0.1309
free energy = -0.527695015978E+04 energy without entropy= -0.527704949284E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 14216
total energy-change (2. order) :-0.3838115E+00 (-0.1958439E-01)
number of electron 4284.0000493 magnetization
augmentation part 574.3666409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5805
1.8295 0.8605 0.8605 0.5833 0.5833 0.5609 0.0336 0.3703 0.2644 0.2644
0.1744
free energy = -0.527733397126E+04 energy without entropy= -0.527743912936E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 14776
total energy-change (2. order) : 0.1494842E+01 (-0.5450373E-01)
number of electron 4284.0000485 magnetization
augmentation part 574.4532070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
1.8587 0.9735 0.9735 0.7962 0.7962 0.5926 0.0336 0.4057 0.2616 0.2616
0.1679 0.1341
free energy = -0.527583912897E+04 energy without entropy= -0.527601147627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 16224
total energy-change (2. order) : 0.2984438E+01 (-0.1041829E+00)
number of electron 4284.0000495 magnetization
augmentation part 574.5356331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6614
1.9352 1.4228 1.4228 0.8560 0.8560 0.0336 0.4326 0.4025 0.4025 0.2616
0.2616 0.1916 0.1192
free energy = -0.527285469108E+04 energy without entropy= -0.527304863012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 16320
total energy-change (2. order) : 0.2294457E+01 (-0.1952440E+00)
number of electron 4284.0000488 magnetization
augmentation part 574.9300308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
1.9174 1.4111 1.4111 0.8757 0.8757 0.0336 0.4146 0.4146 0.4100 0.2617
0.2617 0.1904 0.1188 0.0382
free energy = -0.527056023416E+04 energy without entropy= -0.527064629636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 11888
total energy-change (2. order) : 0.3056482E+00 (-0.1307090E+00)
number of electron 4284.0000488 magnetization
augmentation part 574.8824707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
1.9033 1.4088 1.4088 0.8650 0.8650 0.4225 0.4225 0.4031 0.0336 0.2616
0.2616 0.1914 0.1188 0.0852 0.0852
free energy = -0.527025458592E+04 energy without entropy= -0.527032995275E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 14000
total energy-change (2. order) :-0.3152079E-02 (-0.1342273E-01)
number of electron 4284.0000488 magnetization
augmentation part 574.8757906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5717
1.9467 1.4079 1.4079 0.8218 0.8218 0.4914 0.3797 0.3797 0.0336 0.2633
0.2633 0.2616 0.2616 0.1903 0.1196 0.0963
free energy = -0.527025773800E+04 energy without entropy= -0.527033718724E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 14296
total energy-change (2. order) : 0.1641849E+00 (-0.1139430E-01)
number of electron 4284.0000488 magnetization
augmentation part 574.9953429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5517
1.9418 1.4284 1.4284 0.8208 0.8208 0.4614 0.4132 0.4132 0.2054 0.2614
0.2614 0.2388 0.2388 0.0336 0.1904 0.1202 0.1004
free energy = -0.527009355312E+04 energy without entropy= -0.527017751506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 13328
total energy-change (2. order) :-0.7445867E-01 (-0.4436039E-02)
number of electron 4284.0000488 magnetization
augmentation part 575.0177044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5799
1.9911 1.4188 1.4188 0.8288 0.8288 0.6117 0.6117 0.5235 0.3941 0.3941
0.0336 0.2608 0.2608 0.2189 0.2189 0.1986 0.1211 0.1033
free energy = -0.527016801179E+04 energy without entropy= -0.527026479912E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 13976
total energy-change (2. order) : 0.1056256E+00 (-0.2857521E-01)
number of electron 4284.0000485 magnetization
augmentation part 575.1636980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
2.0099 1.3570 1.3570 0.8793 0.8793 0.8379 0.8379 0.5820 0.4704 0.0336
0.3134 0.2598 0.2598 0.2526 0.2526 0.1964 0.1228 0.1228 0.1063
free energy = -0.527006238615E+04 energy without entropy= -0.527017273207E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 13856
total energy-change (2. order) : 0.2854701E+00 (-0.3287263E-01)
number of electron 4284.0000488 magnetization
augmentation part 575.3129151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5806
1.9911 1.2291 1.2291 1.1330 1.1330 0.8499 0.8499 0.5904 0.5027 0.0336
0.2804 0.2804 0.2955 0.2550 0.2550 0.1947 0.1421 0.1421 0.1206 0.1035
free energy = -0.526977691603E+04 energy without entropy= -0.526988116990E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 14184
total energy-change (2. order) : 0.2893852E+00 (-0.2181410E-01)
number of electron 4284.0000487 magnetization
augmentation part 575.4471299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5871
1.9690 1.3284 1.3284 1.2579 1.2579 0.8274 0.6580 0.6580 0.4123 0.4123
0.0336 0.3375 0.3375 0.2680 0.2680 0.2166 0.2038 0.2038 0.1264 0.1207
0.1045
free energy = -0.526948753087E+04 energy without entropy= -0.526958079674E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 13776
total energy-change (2. order) : 0.1411791E+00 (-0.2869015E-01)
number of electron 4284.0000487 magnetization
augmentation part 575.7258048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.9479 1.4229 1.4229 1.3253 1.3253 0.8575 0.6610 0.6610 0.4942 0.4942
0.0336 0.3611 0.2777 0.2777 0.2980 0.2377 0.2377 0.1968 0.1466 0.1331
0.1203 0.1042
free energy = -0.526934635175E+04 energy without entropy= -0.526945549535E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 24) ---------------------------------------
eigenvalue-minimisations : 14262
total energy-change (2. order) : 0.1622842E+00 (-0.1127458E-01)
number of electron 4284.0000488 magnetization
augmentation part 575.7789706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
1.9379 1.4755 1.4755 1.3597 1.3597 0.8579 0.6798 0.6798 0.5357 0.5357
0.0336 0.3696 0.2846 0.2846 0.2884 0.2430 0.2430 0.1994 0.1633 0.1633
0.1043 0.1205 0.1269
free energy = -0.526918406756E+04 energy without entropy= -0.526928152589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 25) ---------------------------------------
eigenvalue-minimisations : 14760
total energy-change (2. order) : 0.7241550E-01 (-0.6115664E-02)
number of electron 4284.0000489 magnetization
augmentation part 575.7759905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
1.9657 1.5617 1.5617 1.4401 1.4401 0.8884 0.6498 0.6498 0.6988 0.6988
0.0336 0.3519 0.3519 0.3105 0.2866 0.2866 0.2773 0.2358 0.1862 0.1862
0.1434 0.1043 0.1204 0.1294
free energy = -0.526911165206E+04 energy without entropy= -0.526919952219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 26) ---------------------------------------
eigenvalue-minimisations : 14478
total energy-change (2. order) : 0.5646123E-01 (-0.5407907E-02)
number of electron 4284.0000487 magnetization
augmentation part 575.7533957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
1.9970 1.6420 1.6420 1.5291 1.5291 0.9238 0.7177 0.7177 0.7005 0.7005
0.4264 0.4264 0.0336 0.2848 0.2848 0.3009 0.3009 0.2317 0.2317 0.1943
0.1600 0.1528 0.1043 0.1204 0.1282
free energy = -0.526905519083E+04 energy without entropy= -0.526914318011E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 27) ---------------------------------------
eigenvalue-minimisations : 14184
total energy-change (2. order) : 0.4300960E-01 (-0.9051172E-02)
number of electron 4284.0000491 magnetization
augmentation part 575.7568815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
2.0371 1.6809 1.6809 1.7904 1.7904 0.9912 0.7281 0.7281 0.7675 0.7675
0.5241 0.5241 0.0336 0.3406 0.2989 0.2989 0.2870 0.2369 0.2369 0.1949
0.1735 0.1735 0.1043 0.1426 0.1285 0.1204
free energy = -0.526901218123E+04 energy without entropy= -0.526910228893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 28) ---------------------------------------
eigenvalue-minimisations : 14126
total energy-change (2. order) : 0.6272264E-01 (-0.1349658E-01)
number of electron 4284.0000489 magnetization
augmentation part 575.8466426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6524
2.0431 1.9847 1.9847 1.6565 1.6565 1.0408 0.8504 0.8504 0.7078 0.7078
0.5526 0.5526 0.0336 0.3073 0.3073 0.3373 0.2692 0.2692 0.2409 0.2409
0.1778 0.1738 0.1738 0.1043 0.1204 0.1285 0.1416
free energy = -0.526894945859E+04 energy without entropy= -0.526903366346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 29) ---------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) : 0.3336846E-01 (-0.9536104E-02)
number of electron 4284.0000491 magnetization
augmentation part 575.9354929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
2.0893 2.0893 1.9722 1.6614 1.6614 1.0534 0.9657 0.9657 0.6949 0.6949
0.6151 0.6151 0.0336 0.3474 0.3474 0.3100 0.3100 0.3032 0.2484 0.2484
0.1907 0.1907 0.1700 0.1700 0.1043 0.1204 0.1285 0.1407
free energy = -0.526891609013E+04 energy without entropy= -0.526899058885E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 30) ---------------------------------------
eigenvalue-minimisations : 14520
total energy-change (2. order) : 0.2906845E-01 (-0.5155356E-02)
number of electron 4284.0000490 magnetization
augmentation part 576.0140238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
2.1540 2.1540 1.6815 1.6815 1.8739 1.0887 1.0887 1.0025 0.6961 0.6961
0.6618 0.6618 0.3966 0.3966 0.0336 0.3252 0.2990 0.2990 0.2616 0.2616
0.2224 0.2019 0.1879 0.1701 0.1701 0.1043 0.1204 0.1285 0.1407
free energy = -0.526888702168E+04 energy without entropy= -0.526894715374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 31) ---------------------------------------
eigenvalue-minimisations : 12488
total energy-change (2. order) : 0.1369133E-01 (-0.3363888E-02)
number of electron 4284.0000490 magnetization
augmentation part 576.0287358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
2.1862 2.1862 1.7006 1.7006 1.8935 1.1626 1.1626 1.0150 0.7029 0.7029
0.6773 0.6773 0.4758 0.4758 0.0336 0.3602 0.3080 0.3080 0.2871 0.2871
0.2429 0.2429 0.1884 0.1884 0.1711 0.1711 0.1043 0.1204 0.1285 0.1408
free energy = -0.526887333035E+04 energy without entropy= -0.526892474143E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 32) ---------------------------------------
eigenvalue-minimisations : 12720
total energy-change (2. order) : 0.7062998E-02 (-0.2929325E-02)
number of electron 4284.0000491 magnetization
augmentation part 575.9831859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6767
2.1243 2.1243 2.1058 1.7123 1.7123 1.2420 1.2420 1.0799 0.7042 0.7042
0.7713 0.7713 0.5511 0.5511 0.0336 0.3602 0.3602 0.3075 0.3075 0.2677
0.2677 0.2331 0.2331 0.1872 0.1872 0.1718 0.1718 0.1043 0.1204 0.1285
0.1408
free energy = -0.526886626735E+04 energy without entropy= -0.526892542231E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 33) ---------------------------------------
eigenvalue-minimisations : 13536
total energy-change (2. order) : 0.4170756E-02 (-0.1451171E-02)
number of electron 4284.0000491 magnetization
augmentation part 575.9625307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
2.2221 2.1726 2.1726 1.7174 1.7174 1.2932 1.2932 1.1725 0.8349 0.8349
0.7020 0.7020 0.6165 0.6165 0.3861 0.3861 0.0336 0.3054 0.3054 0.2863
0.2863 0.2457 0.2297 0.2297 0.1870 0.1870 0.1712 0.1712 0.1043 0.1204
0.1285 0.1408
free energy = -0.526886209660E+04 energy without entropy= -0.526892374563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 34) ---------------------------------------
eigenvalue-minimisations : 13672
total energy-change (2. order) : 0.1291968E-02 (-0.6730585E-03)
number of electron 4284.0000491 magnetization
augmentation part 575.9634594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
2.2475 2.2475 2.2215 1.7210 1.7210 1.4709 1.2203 1.2203 0.9457 0.9457
0.7008 0.7008 0.6360 0.6360 0.4040 0.4040 0.4024 0.0336 0.3052 0.3052
0.2770 0.2770 0.2407 0.2407 0.2065 0.1877 0.1877 0.1712 0.1712 0.1043
0.1204 0.1285 0.1408
free energy = -0.526886080463E+04 energy without entropy= -0.526891693709E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 35) ---------------------------------------
eigenvalue-minimisations : 13824
total energy-change (2. order) :-0.4839216E-02 (-0.7615099E-03)
number of electron 4284.0000491 magnetization
augmentation part 575.9274351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.2442 2.2442 2.2306 1.7254 1.7254 1.8963 1.0501 1.0501 1.0867 1.0867
0.7005 0.7005 0.6678 0.6678 0.4455 0.4455 0.0336 0.3698 0.3080 0.3080
0.2948 0.2948 0.2623 0.2372 0.2372 0.2092 0.1871 0.1871 0.1713 0.1713
0.1043 0.1204 0.1285 0.1408
free energy = -0.526886564385E+04 energy without entropy= -0.526892915696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 36) ---------------------------------------
eigenvalue-minimisations : 13728
total energy-change (2. order) : 0.1637559E-02 (-0.3337083E-03)
number of electron 4284.0000491 magnetization
augmentation part 575.9353569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7055
2.5796 2.2304 2.2304 1.9943 1.7272 1.7272 1.2316 1.0779 1.0779 0.8725
0.7012 0.7012 0.7453 0.7453 0.5062 0.5062 0.0336 0.3587 0.3587 0.3068
0.3068 0.2797 0.2797 0.2408 0.2325 0.2325 0.1964 0.1882 0.1882 0.1712
0.1712 0.1043 0.1204 0.1285 0.1408
free energy = -0.526886400629E+04 energy without entropy= -0.526892647898E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 37) ---------------------------------------
eigenvalue-minimisations : 13888
total energy-change (2. order) : 0.4933291E-02 (-0.3641121E-03)
number of electron 4284.0000491 magnetization
augmentation part 575.9538089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.8804 2.1731 2.1731 1.7273 1.7273 1.7853 1.5715 1.0549 1.0549 0.7018
0.7018 0.7899 0.7899 0.7976 0.5099 0.5099 0.0336 0.3801 0.3528 0.3528
0.3035 0.3035 0.2744 0.2744 0.2413 0.2413 0.2031 0.2031 0.1865 0.1865
0.1713 0.1713 0.1043 0.1204 0.1285 0.1408
free energy = -0.526885907300E+04 energy without entropy= -0.526891519290E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 38) ---------------------------------------
eigenvalue-minimisations : 12136
total energy-change (2. order) : 0.1529254E-02 (-0.2519994E-03)
number of electron 4284.0000491 magnetization
augmentation part 575.9543306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7010
2.9905 2.1233 2.1233 1.7274 1.7274 1.7933 1.7933 1.0044 1.0044 0.8132
0.8146 0.8146 0.7020 0.7020 0.4759 0.4759 0.4305 0.4305 0.3924 0.0336
0.3071 0.3071 0.2911 0.2805 0.2805 0.2357 0.2357 0.2231 0.1884 0.1884
0.1901 0.1713 0.1713 0.1043 0.1204 0.1285 0.1408
free energy = -0.526885754374E+04 energy without entropy= -0.526891300673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 39) ---------------------------------------
eigenvalue-minimisations : 13680
total energy-change (2. order) : 0.8758439E-03 (-0.8065500E-04)
number of electron 4284.0000491 magnetization
augmentation part 575.9647420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7063
3.0344 2.0843 2.0843 1.7273 1.7273 1.9247 1.9247 0.8873 0.8873 0.8737
0.8737 0.8268 0.7017 0.7017 0.6677 0.6677 0.4831 0.4831 0.3668 0.3668
0.0336 0.3063 0.3063 0.2775 0.2775 0.2489 0.2392 0.2392 0.2093 0.1949
0.1870 0.1870 0.1713 0.1713 0.1043 0.1204 0.1285 0.1408
free energy = -0.526885666790E+04 energy without entropy= -0.526891050558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 40) ---------------------------------------
eigenvalue-minimisations : 12880
total energy-change (2. order) : 0.3886539E-03 (-0.6661680E-04)
number of electron 4284.0000491 magnetization
augmentation part 575.9792938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
3.0896 2.0701 2.0701 2.0745 2.0745 1.7265 1.7265 1.0030 1.0030 0.9020
0.9020 0.8595 0.7015 0.7015 0.7594 0.7594 0.5289 0.5289 0.0336 0.3691
0.3691 0.3059 0.3059 0.3339 0.2766 0.2766 0.2409 0.2409 0.1043 0.1204
0.1285 0.1408 0.2159 0.2159 0.1713 0.1713 0.1877 0.1877 0.1907
free energy = -0.526885627924E+04 energy without entropy= -0.526890745919E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 41) ---------------------------------------
eigenvalue-minimisations : 13120
total energy-change (2. order) : 0.3373515E-03 (-0.5353143E-04)
number of electron 4284.0000491 magnetization
augmentation part 575.9867897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7283
3.2391 2.1303 2.1303 2.1345 2.1345 1.7254 1.7254 1.0807 1.0807 0.9373
0.8855 0.8855 0.7017 0.7017 0.7873 0.7873 0.5656 0.5656 0.0336 0.3955
0.3787 0.3787 0.3060 0.3060 0.2776 0.2776 0.2776 0.2392 0.2392 0.1043
0.1204 0.1285 0.1408 0.2175 0.1713 0.1713 0.2023 0.1872 0.1872 0.1926
free energy = -0.526885594189E+04 energy without entropy= -0.526890611715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 42) ---------------------------------------
eigenvalue-minimisations : 13312
total energy-change (2. order) : 0.1543944E-03 (-0.4727287E-04)
number of electron 4284.0000491 magnetization
augmentation part 575.9918014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
3.4366 2.2082 2.2082 2.1375 2.1375 1.7249 1.7249 1.2242 1.0749 1.0749
0.7017 0.7017 0.8597 0.8597 0.8094 0.8094 0.6317 0.6317 0.4290 0.0336
0.3726 0.3726 0.3746 0.3061 0.3061 0.2773 0.2773 0.2405 0.2405 0.1043
0.2287 0.1204 0.1285 0.1408 0.2139 0.1713 0.1713 0.1876 0.1876 0.1971
0.1880
free energy = -0.526885578750E+04 energy without entropy= -0.526890526441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 43) ---------------------------------------
eigenvalue-minimisations : 12680
total energy-change (2. order) : 0.1711317E-04 (-0.3818664E-04)
number of electron 4284.0000491 magnetization
augmentation part 575.9993912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
3.5715 2.4719 2.2264 2.2264 1.7250 1.7250 1.6973 1.6973 1.0618 1.0618
0.9246 0.9246 0.7017 0.7017 0.7596 0.7596 0.6486 0.6486 0.5012 0.4295
0.0336 0.3754 0.3754 0.3060 0.3060 0.3142 0.2774 0.2774 0.2402 0.2402
0.1043 0.1204 0.1285 0.1408 0.2204 0.2178 0.1713 0.1713 0.1874 0.1874
0.1937 0.1897
free energy = -0.526885577038E+04 energy without entropy= -0.526890352197E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 44) ---------------------------------------
eigenvalue-minimisations : 11528
total energy-change (2. order) : 0.1970817E-03 (-0.2033608E-04)
number of electron 4284.0000491 magnetization
augmentation part 575.9956833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
3.8310 2.6357 2.2271 2.2271 1.7251 1.7251 1.7535 1.7535 1.0659 1.0659
0.7017 0.7017 0.8845 0.8845 0.8288 0.7550 0.7550 0.6402 0.6402 0.4525
0.0336 0.3792 0.3792 0.3060 0.3060 0.3450 0.2771 0.2771 0.2828 0.2402
0.2402 0.1043 0.1204 0.1285 0.1408 0.2231 0.2150 0.1713 0.1713 0.1875
0.1875 0.1944 0.1879
free energy = -0.526885557330E+04 energy without entropy= -0.526890413930E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 45) ---------------------------------------
eigenvalue-minimisations : 10736
total energy-change (2. order) : 0.7835112E-04 (-0.1236654E-04)
number of electron 4284.0000491 magnetization
augmentation part 575.9930109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
4.0717 2.7028 2.2208 2.2208 1.7253 1.7253 1.8469 1.8469 1.0966 1.0966
1.0578 0.9047 0.9047 0.7017 0.7017 0.7450 0.7450 0.6267 0.6267 0.4452
0.0336 0.3879 0.3879 0.3708 0.3061 0.3061 0.3376 0.2764 0.2764 0.1043
0.2410 0.2410 0.1204 0.1285 0.1408 0.2303 0.2157 0.2157 0.1713 0.1713
0.1875 0.1875 0.1931 0.1896
free energy = -0.526885549495E+04 energy without entropy= -0.526890441502E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 46) ---------------------------------------
eigenvalue-minimisations : 8816
total energy-change (2. order) : 0.2530561E-04 (-0.6494260E-05)
number of electron 4284.0000491 magnetization
augmentation part 575.9921277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
2.9124 2.9124 1.8481 1.8481 1.4568 1.4568 1.3614 1.3614 0.8532 0.8532
0.8399 0.8399 0.7094 0.7094 0.4815 0.4815 0.4011 0.4011 0.4198 0.4198
0.3181 0.3181 0.3445 0.0834 0.0834 0.3070 0.2769 0.1240 0.1201 0.1395
0.1395 0.2531 0.2531 0.2285 0.1709 0.2088 0.2088 0.1908 0.1908 0.1844
free energy = -0.526885546965E+04 energy without entropy= -0.526890445010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 47) ---------------------------------------
eigenvalue-minimisations : 7536
total energy-change (2. order) : 0.7805275E-04 (-0.3791200E-05)
number of electron 4284.0000491 magnetization
augmentation part 575.9860419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.6301 2.6301 2.0410 2.0410 1.4382 1.4382 1.4193 1.4193 0.9324 0.9324
0.8080 0.8080 0.7678 0.7678 0.5303 0.5303 0.4480 0.4480 0.3839 0.3839
0.3828 0.3453 0.3453 0.3446 0.3163 0.0894 0.0894 0.2752 0.1221 0.1221
0.1400 0.1400 0.2283 0.2283 0.1690 0.2242 0.2148 0.1993 0.1934 0.1863
0.1894
free energy = -0.526885539159E+04 energy without entropy= -0.526890558796E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 48) ---------------------------------------
eigenvalue-minimisations : 6968
total energy-change (2. order) :-0.2052891E-04 (-0.3141014E-05)
number of electron 4284.0000491 magnetization
augmentation part 575.9909423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
2.7843 2.7843 2.6626 1.9037 1.5040 1.5040 1.4307 1.4307 1.0311 1.0311
0.8696 0.8696 0.7421 0.7421 0.6462 0.5311 0.5311 0.5288 0.4130 0.4130
0.0718 0.0718 0.3949 0.2856 0.2856 0.3363 0.3363 0.3088 0.2658 0.2658
0.1199 0.1251 0.1398 0.1398 0.1712 0.2290 0.2237 0.2135 0.2008 0.1840
0.1899 0.1912
free energy = -0.526885541212E+04 energy without entropy= -0.526890463561E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 49) ---------------------------------------
eigenvalue-minimisations : 7080
total energy-change (2. order) : 0.1239704E-03 (-0.4461640E-05)
number of electron 4284.0000491 magnetization
augmentation part 575.9874019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7027
3.0079 3.0079 2.3722 2.3722 1.5058 1.5058 1.4288 1.4288 1.0536 1.0536
0.8796 0.8796 0.7297 0.7297 0.6777 0.5341 0.5341 0.5442 0.4339 0.4339
0.4525 0.0748 0.0748 0.3751 0.2770 0.2770 0.3427 0.3191 0.2869 0.1198
0.1249 0.1397 0.1397 0.2645 0.1709 0.2306 0.2306 0.2239 0.2143 0.1994
0.1842 0.1896 0.1917
free energy = -0.526885528815E+04 energy without entropy= -0.526890533259E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 50) ---------------------------------------
eigenvalue-minimisations : 8496
total energy-change (2. order) : 0.2452161E-04 (-0.5259655E-05)
number of electron 4284.0000491 magnetization
augmentation part 575.9865994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.8774 2.8774 2.4594 2.4594 1.5078 1.5078 1.4230 1.4230 1.0552 1.0552
0.8729 0.8729 0.7267 0.7267 0.6773 0.5352 0.5352 0.5437 0.4342 0.4342
0.4545 0.0209 0.0615 0.0615 0.3749 0.2698 0.2698 0.3428 0.3215 0.2870
0.1198 0.1250 0.1395 0.1395 0.2666 0.1710 0.2314 0.2314 0.2241 0.2139
0.1997 0.1841 0.1899 0.1914
free energy = -0.526885526363E+04 energy without entropy= -0.526890571433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 51) ---------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) :-0.9206706E-06 (-0.6544390E-06)
number of electron 4284.0000491 magnetization
augmentation part 575.9865994 magnetization
free energy = -0.526885526455E+04 energy without entropy= -0.526890570472E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.1707 1.0406 1.0638 0.7215 1.0397 0.7089
(the norm of the test charge is 1.0000)
1 -35.0826 2 -36.3198 3 -34.5909 4 -34.3832 5 -34.3868
6 -34.5036 7 -35.0741 8 -36.8111 9 -34.6151 10 -34.3835
11 -34.3867 12 -34.5027 13 -35.1934 14 -36.0510 15 -34.5883
16 -34.3845 17 -34.3861 18 -34.5077 19 -35.1915 20 -36.7323
21 -34.6152 22 -34.3846 23 -34.3863 24 -34.5069 25 -35.0599
26 -36.0805 27 -34.5669 28 -34.3837 29 -34.3871 30 -34.4996
31 -35.0547 32 -36.5373 33 -34.5901 34 -34.3841 35 -34.3871
36 -34.4978 37 -72.7658 38 -73.1223 39 -71.8625 40 -71.6302
41 -71.6339 42 -71.7888 43 -72.6970 44 -73.4919 45 -71.8528
46 -71.6304 47 -71.6337 48 -71.7875 49 -72.7496 50 -72.8607
51 -71.8346 52 -71.6305 53 -71.6332 54 -71.7959 55 -72.7910
56 -72.8392 57 -71.8302 58 -71.6307 59 -71.6333 60 -71.7920
61 -72.6930 62 -73.2054 63 -71.8383 64 -71.6307 65 -71.6323
66 -71.7927 67 -72.6655 68 -73.5216 69 -71.8303 70 -71.6306
71 -71.6324 72 -71.7927 73 -77.9245 74 -77.9160 75 -76.3423
76 -76.5478 77 -75.8776 78 -75.9265 79 -75.8568 80 -75.9081
81 -75.8510 82 -75.9188 83 -76.1452 84 -76.2063 85 -77.5550
86 -77.5193 87 -76.4080 88 -76.6478 89 -75.8778 90 -75.9268
91 -75.8568 92 -75.9080 93 -75.8510 94 -75.9191 95 -76.1427
96 -76.1963 97 -78.1387 98 -77.6637 99 -76.3077 100 -76.5384
101 -75.8785 102 -75.9225 103 -75.8570 104 -75.9084 105 -75.8497
106 -75.9188 107 -76.1500 108 -76.2339 109 -78.0153 110 -77.5610
111 -76.3545 112 -76.6585 113 -75.8779 114 -75.9230 115 -75.8569
116 -75.9083 117 -75.8495 118 -75.9194 119 -76.1545 120 -76.2350
121 -77.9164 122 -77.6969 123 -76.3408 124 -76.4870 125 -75.8768
126 -75.9240 127 -75.8571 128 -75.9084 129 -75.8516 130 -75.9190
131 -76.0975 132 -76.2002 133 -77.7301 134 -77.5060 135 -76.3891
136 -76.6282 137 -75.8767 138 -75.9246 139 -75.8567 140 -75.9084
141 -75.8515 142 -75.9193 143 -76.1021 144 -76.1955 145 -68.3815
146 -67.4299 147 -69.2898 148 -70.0088 149 -68.7975 150 -67.4293
151 -69.3482 152 -69.8872 153 -68.2275 154 -68.5371 155 -67.9257
156 -67.8195 157 -68.3725 158 -70.2980 159 -68.4570 160 -67.6935
161 -66.9361 162 -67.2197 163 -67.2633 164 -67.4050 165 -67.1951
166 -67.3388 167 -67.4874 168 -67.5106 169 -67.1459 170 -67.1711
171 -67.3216 172 -67.4345 173 -67.2038 174 -67.0316 175 -67.4483
176 -67.5096 177 -67.1211 178 -67.1995 179 -67.3156 180 -67.4225
181 -67.1986 182 -67.0351 183 -67.4315 184 -67.4909 185 -67.0815
186 -67.0872 187 -67.4057 188 -67.5317 189 -67.3139 190 -67.0723
191 -67.6852 192 -67.8128 193 -68.2766 194 -67.4240 195 -69.1530
196 -68.8798 197 -68.4351 198 -67.3658 199 -69.1347 200 -70.1832
201 -68.5348 202 -69.4584 203 -68.0996 204 -67.8477 205 -68.4080
206 -70.3661 207 -68.6480 208 -67.7656 209 -66.9372 210 -67.1502
211 -67.2658 212 -67.4043 213 -67.1882 214 -67.3701 215 -67.4868
216 -67.5100 217 -67.1458 218 -67.1728 219 -67.3218 220 -67.4345
221 -67.2038 222 -67.0315 223 -67.4482 224 -67.5096 225 -67.1210
226 -67.1997 227 -67.3155 228 -67.4229 229 -67.1986 230 -67.0351
231 -67.4313 232 -67.4919 233 -67.0780 234 -67.0868 235 -67.4049
236 -67.5643 237 -67.3055 238 -67.0717 239 -67.6830 240 -67.7941
241 -68.2835 242 -67.5440 243 -69.2568 244 -69.1310 245 -68.8293
246 -67.4488 247 -69.5651 248 -69.4129 249 -68.2195 250 -67.9850
251 -67.8024 252 -67.7939 253 -68.3681 254 -69.0457 255 -68.4617
256 -67.6578 257 -66.9599 258 -67.1624 259 -67.2701 260 -67.4113
261 -67.1930 262 -67.2912 263 -67.4803 264 -67.5105 265 -67.1455
266 -67.1734 267 -67.3219 268 -67.4340 269 -67.2045 270 -67.0301
271 -67.4486 272 -67.5100 273 -67.1210 274 -67.2004 275 -67.3149
276 -67.4215 277 -67.1983 278 -67.0343 279 -67.4323 280 -67.4920
281 -67.0809 282 -67.0857 283 -67.4403 284 -67.6045 285 -67.3199
286 -67.0733 287 -67.7002 288 -67.8197 289 -68.2336 290 -67.5273
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 19602.44640 19602.44640 19602.44640
Ewald 31907.33670 30549.30547************ 364.76872 -8847.76593 1643.70581
Hartree158157.83387158040.16702************ 12.76527 -6168.27469 225.75333
E(xc) -20351.89986-20356.07652-20377.53230 0.33716 -8.73929 -0.39465
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Total -10.9356860 14.7187147 48.4277509 -40.0080188 20.5059378 11.4425315
in kB -2.7706627 3.7291300 12.2696431 -10.1364219 5.1953794 2.8990770
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6323.72
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length of vectors
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-----------------------------------------------------------------------------------------------
-.655E+02 -.266E+02 -.180E+03 0.763E-12 0.319E-11 0.233E-10 0.657E+02 0.266E+02 0.182E+03 -.150E+00 0.166E-01 -.197E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
-0.00530 12.51394 31.82127 0.429811 -0.174123 0.215382
0.14543 13.67514 6.04526 0.537893 -0.131251 0.968767
0.13030 14.40333 11.08839 0.041245 -0.166792 -0.030452
0.12479 10.18096 16.32901 0.006297 -0.059599 -0.009193
0.10252 10.94726 21.54151 0.009679 -0.080871 -0.018929
0.07913 11.72331 26.74185 -0.040634 -0.031128 -0.046852
5.17432 12.65813 31.78774 0.645200 -0.188614 0.335305
5.33202 13.78028 6.04742 0.069661 -0.350750 0.492580
5.29879 14.53631 11.06303 0.033659 -0.222904 0.016657
5.29333 10.31632 16.30665 0.007832 -0.059661 -0.012148
5.27107 11.08255 21.51911 0.010144 -0.082218 -0.018903
5.24758 11.85876 26.71918 -0.028417 -0.028255 -0.047003
0.01182 7.55107 31.88509 0.604778 -0.166877 -0.143333
0.17675 8.66826 6.06817 0.519109 0.148220 0.792159
0.13910 9.42835 11.14569 0.090252 -0.233491 0.010202
0.13480 5.20655 16.38901 0.005135 -0.059811 -0.007915
0.11242 5.97257 21.60144 0.010023 -0.080824 -0.018414
0.08895 6.74817 26.80267 -0.030900 -0.009776 -0.083331
5.19218 7.69342 31.85484 0.559228 -0.218261 -0.037645
5.38221 8.76442 6.08086 0.676611 -0.604919 0.306268
5.30768 9.56122 11.12122 0.081437 -0.290424 0.049757
5.30335 5.34184 16.36670 0.005232 -0.059279 -0.009716
5.28107 6.10773 21.57904 0.009082 -0.079443 -0.018710
5.25755 6.88352 26.78011 -0.031282 -0.008022 -0.085268
0.02436 2.57736 31.93434 0.603424 -0.359665 0.266506
0.16259 3.75636 6.13029 0.149229 0.259843 0.438755
0.15016 4.45524 11.20625 0.028582 -0.210981 -0.038990
0.14498 0.23201 16.44886 0.005978 -0.059137 -0.006077
0.12251 0.99791 21.66157 0.009277 -0.077129 -0.019180
0.09929 1.77409 26.86199 -0.028156 -0.028543 -0.043704
5.20486 2.72255 31.90657 0.685027 -0.467625 0.328199
5.35016 3.86247 6.14562 -0.370611 0.162849 0.161899
5.31816 4.58817 11.18297 0.021705 -0.282733 -0.022045
5.31351 0.36735 16.42648 0.006894 -0.058509 -0.008380
5.29109 1.13308 21.63915 0.009550 -0.076724 -0.018488
5.26770 1.90951 26.83934 -0.024756 -0.027704 -0.041946
2.59109 10.25948 32.32602 -0.180233 0.222023 -0.183459
2.69018 11.38900 6.47029 0.546886 0.655799 0.411291
2.64075 12.19290 11.60440 -0.264486 -0.050223 0.201334
2.61382 12.97455 16.79868 -0.153388 -0.018102 0.058850
2.58867 13.74099 22.01147 -0.168685 -0.011425 0.064549
2.57281 14.49765 27.21332 -0.080390 -0.118389 -0.080439
7.76975 10.39768 32.30676 -0.258401 0.447082 -0.050237
7.89325 11.52301 6.42210 -0.235470 0.731644 0.464024
7.81030 12.32752 11.58057 -0.204833 -0.077860 0.199120
7.78227 13.10982 16.77629 -0.152545 -0.017760 0.058561
7.75712 13.87628 21.98908 -0.166977 -0.011966 0.064262
7.74138 14.63262 27.19057 -0.083350 -0.119096 -0.077705
2.61108 5.29869 32.37935 -0.178983 0.024633 -0.231435
2.68698 6.43431 6.50448 0.393939 0.321298 0.143397
2.65086 7.21875 11.66356 -0.234237 -0.045339 0.149400
2.62397 8.00019 16.85849 -0.156882 -0.020839 0.058670
2.59912 8.76644 22.07119 -0.169097 -0.015128 0.066448
2.58249 9.52273 27.27302 -0.086480 -0.116023 -0.107599
7.78458 5.43509 32.36649 -0.250931 0.054615 -0.254429
7.90637 6.56279 6.45942 0.083090 0.064276 -0.362316
7.82098 7.35302 11.64055 -0.174542 -0.074660 0.153040
7.79252 8.13544 16.83605 -0.156661 -0.020674 0.057409
7.76783 8.90163 22.04866 -0.170806 -0.014084 0.067121
7.75115 9.65772 27.25037 -0.085736 -0.111091 -0.096659
2.61310 0.31716 32.44248 -0.168551 0.026425 -0.096833
2.69704 1.43265 6.59224 0.242269 0.543477 0.540307
2.66129 2.24268 11.72528 -0.256146 -0.019363 0.129244
2.63431 3.02559 16.91867 -0.154621 -0.018933 0.056384
2.60859 3.79191 22.13153 -0.168231 -0.010171 0.063727
2.59271 4.54857 27.33365 -0.082657 -0.135275 -0.108654
7.79168 0.45579 32.42888 -0.356715 0.198468 -0.076899
7.89312 1.56523 6.54362 -0.343660 0.559348 0.597313
7.83097 2.37723 11.70253 -0.205732 -0.043440 0.130386
7.80269 3.16091 16.89620 -0.153701 -0.019117 0.058043
7.77722 3.92712 22.10898 -0.168075 -0.010195 0.064731
7.76124 4.68373 27.31112 -0.084018 -0.138551 -0.105296
4.72452 10.75678 34.70322 1.460628 0.304560 0.103097
2.22994 12.94235 34.33830 0.427861 0.314590 -0.895058
4.82417 11.87596 8.91857 0.093691 0.351397 0.060869
2.32949 14.03475 8.52529 0.320453 -0.187232 -0.049663
4.82890 12.69615 14.00070 0.206680 0.051937 0.094896
2.31202 14.80220 13.64038 -0.048890 -0.023517 -0.021385
4.80967 13.46705 19.21355 0.191358 0.066107 0.065799
2.30172 10.58737 18.91586 -0.012964 0.017371 -0.040254
4.78497 14.22952 24.42686 0.152641 0.095859 0.027268
2.27635 11.35362 24.12742 0.028277 0.012897 -0.068399
4.75098 10.02730 29.64259 0.509387 0.238149 0.292285
2.27103 12.13378 29.27368 -0.320242 0.098197 0.406722
9.92369 10.88086 34.71390 0.498385 -0.211596 -0.231767
7.39744 13.10851 34.30114 -0.311666 -0.142348 -0.265519
10.00516 12.02333 8.87329 0.239862 0.259236 0.304735
7.51193 14.17084 8.51013 0.092455 -0.251406 0.010328
9.99775 12.83152 13.97818 0.201076 0.053096 0.093850
7.48072 14.93709 13.61791 -0.053905 -0.027568 -0.026697
9.97834 13.60230 19.19107 0.190409 0.066791 0.067305
7.47033 10.72261 18.89344 -0.012865 0.017354 -0.040511
9.95365 14.36480 24.40438 0.152517 0.093750 0.027402
7.44492 11.48882 24.10499 0.027273 0.013509 -0.068685
9.92157 10.15885 29.62280 0.454341 0.237984 0.285330
7.44106 12.26853 29.25022 -0.291912 0.033765 0.435335
4.74292 5.86781 34.75211 0.062524 -0.091357 0.009652
2.24119 7.99540 34.39699 0.036798 0.650591 -0.227945
4.84092 6.91010 8.96752 -0.153276 0.168692 0.325829
2.33325 9.05518 8.57522 0.507515 -0.019582 0.217217
4.83979 7.72181 14.06072 0.195613 0.060717 0.092330
2.32198 9.82677 13.69958 -0.051853 -0.021887 -0.026880
4.82003 8.49191 19.27287 0.188224 0.067368 0.065813
2.31165 5.61275 18.97577 -0.009235 0.016266 -0.040095
4.79519 9.25523 24.48675 0.148675 0.092877 0.030698
2.28642 6.37944 24.18742 0.029749 0.016479 -0.069510
4.76128 5.05738 29.70427 0.465947 0.043846 0.254234
2.28106 7.15847 29.33780 -0.302027 0.051139 0.278485
9.94632 5.96133 34.76560 0.127998 -0.346010 -0.296399
7.43726 8.12587 34.35576 -0.338827 0.763422 -0.112632
10.01955 7.05525 8.92056 0.174131 0.180325 0.549329
7.51787 9.18893 8.56112 0.350524 -0.031714 0.294139
10.00876 7.85732 14.03807 0.191642 0.060569 0.090399
7.49082 9.96173 13.67704 -0.055701 -0.023520 -0.031482
9.98860 8.62713 19.25052 0.188875 0.067750 0.064157
7.48028 5.74799 18.95330 -0.008769 0.016177 -0.040175
9.96380 9.39051 24.46431 0.149906 0.090695 0.029360
7.45494 6.51468 24.16503 0.029876 0.016229 -0.070060
9.93176 5.18801 29.68310 0.461709 0.064492 0.277691
7.45052 7.29242 29.31418 -0.268932 0.039394 0.275149
4.72800 0.84201 34.76424 1.128804 0.011762 -0.418779
2.25719 3.01742 34.44377 0.151436 -0.297388 -0.608684
4.85549 1.93409 9.03220 0.109023 0.407586 0.117499
2.34953 4.09001 8.63999 0.373950 -0.215248 -0.102347
4.84926 2.74732 14.12107 0.213691 0.066161 0.086052
2.33223 4.85242 13.76031 -0.047688 -0.033321 -0.037156
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6.69305 0.91817 11.94451 0.090040 0.025650 0.102869
9.26600 1.46468 10.81422 -0.210491 0.100697 0.013111
8.53751 1.76451 13.38031 -0.082133 -0.075831 -0.120704
6.06509 1.20135 14.61409 -0.024670 0.032387 0.031850
8.86531 3.93468 12.26778 0.040453 -0.025018 0.010167
6.73512 3.14366 10.29170 0.037086 -0.044369 0.053807
6.27553 3.52497 12.79595 0.081310 -0.067156 0.034354
9.23176 4.61050 14.85528 -0.036598 -0.070069 -0.103301
6.67570 1.69431 17.15238 0.097123 0.037225 0.158691
9.22683 2.23847 16.05645 -0.058302 0.100451 -0.016400
8.51400 2.53179 18.59347 -0.062504 -0.050826 -0.026108
6.04299 1.96692 19.81693 -0.029779 0.028623 0.031667
8.83593 4.69902 17.48641 0.035905 0.012263 0.027899
6.71768 3.91047 15.52293 -0.035511 -0.045168 -0.119809
6.25107 4.29281 18.02082 0.067086 -0.023051 -0.049583
9.21882 0.40177 20.12901 -0.029338 -0.042331 -0.062714
6.65126 2.46003 22.36438 0.083527 0.038823 0.129299
9.20389 3.00384 21.26937 -0.051641 0.089102 -0.028620
8.49082 3.29678 23.80317 -0.071417 -0.067123 -0.072856
6.01946 2.73071 25.02971 -0.019858 0.047871 0.034484
8.82372 0.49022 22.75923 0.038974 0.011519 0.029421
6.69440 4.67628 20.73226 -0.037665 -0.040680 -0.102091
6.23976 0.08471 23.28887 0.063352 -0.034897 -0.001957
9.19662 1.16897 25.33951 -0.050849 -0.054560 -0.061602
6.63083 3.22060 27.58977 0.092287 0.087502 0.060653
9.18513 3.77183 26.46933 -0.024388 0.111983 0.015166
8.46690 4.06408 29.02277 -0.200886 -0.047683 -0.194047
6.00249 3.52166 30.25655 0.062359 0.260643 -0.513281
8.79802 1.26119 27.98877 0.130144 -0.043497 -0.076554
6.68119 0.46762 26.01183 -0.029528 -0.005208 0.029463
6.20789 0.85504 28.53973 0.065927 0.111536 -0.427460
9.15806 1.91338 30.56715 -0.318021 -0.308743 -0.334489
0.54969 1.80187 39.88444 -0.116140 0.010897 -0.106850
0.81491 2.25457 3.45102 -1.101977 -0.070783 -3.882483
0.99576 0.21071 1.05221 -0.010536 0.029349 0.540442
2.81643 0.20290 39.92446 0.064358 -0.294859 -0.022857
0.88153 -0.33845 37.59924 0.054545 0.547152 1.363497
3.11112 0.63698 3.36469 0.293114 -0.109762 1.282425
-0.03474 5.93982 39.83275 -0.053507 0.026917 0.098284
0.15050 6.40066 3.34927 0.100879 0.061943 0.892716
0.41962 4.34061 1.03645 0.090366 0.053872 0.243685
2.24222 4.32743 39.88705 -0.154549 -0.397714 0.191724
0.33532 3.88384 37.49114 -0.213994 -0.196753 1.276470
2.49951 4.83066 3.10301 -0.082091 -0.218659 -0.075983
2.69602 2.73394 0.95425 -0.340445 -0.416384 0.235748
4.58142 2.76123 39.99638 0.033581 -0.163342 -0.398556
2.67242 2.28672 37.77338 -0.021472 -0.432262 -0.072169
4.73299 3.18835 2.92835 0.040124 0.386706 0.048936
5.03798 1.16058 0.98088 0.137846 0.004458 0.058289
6.90446 1.17678 39.86515 -0.050382 0.001251 0.074177
4.88141 0.68781 37.94688 -0.035286 0.121742 0.327417
6.99364 1.71024 3.50788 0.567166 -1.128779 -3.760161
1.66927 8.47303 39.83824 -0.283144 -0.163566 0.225671
1.85264 8.86226 3.11485 -0.425474 -0.036125 0.065770
2.12436 6.87123 0.89492 -0.363253 -0.128649 0.000587
3.98419 6.87518 39.90147 -0.040437 -0.016064 0.137132
2.01156 6.41069 37.86056 -0.095056 -0.170363 -0.012101
4.13628 7.25333 2.99836 -0.106687 0.294245 -0.310444
4.45131 5.28923 0.96823 0.129549 0.054948 -0.179807
6.30698 5.29362 39.83719 -0.082126 -0.052380 0.363109
4.29826 4.78152 37.88431 0.155910 0.146592 0.116477
6.45277 5.85570 3.18930 0.060350 0.018772 0.253624
6.76336 3.69719 0.96625 0.186947 0.003388 0.268982
8.59979 3.69292 39.90235 0.299628 -0.017705 0.104661
6.52976 3.33274 37.72003 -0.008009 0.039474 -0.480917
8.75601 4.20200 3.08682 0.244487 0.178816 -0.065141
9.03721 2.08723 0.98951 0.165285 -0.043318 0.260206
8.86708 1.75761 37.65964 -0.088169 -0.721775 0.922346
1.09891 12.59836 39.76875 -0.100617 -0.002843 -0.048442
1.32566 12.96620 3.26893 -0.556285 1.019891 -3.571845
1.54430 11.00362 0.87214 -0.229204 0.036085 0.350049
3.38039 10.99193 39.78796 -0.073895 -0.135159 -0.013810
1.40025 10.45864 37.72576 -0.380610 -0.272357 -0.165340
3.60592 11.35300 3.24193 -0.040696 -0.412771 1.439513
3.82587 9.41477 0.94805 -0.171715 0.041173 -0.080391
5.68806 9.42195 39.83540 -0.129367 0.055889 0.294921
3.70673 8.86423 37.66807 -0.082111 -0.164238 0.139027
5.82866 9.92765 2.90671 0.236751 -0.190240 -0.256537
6.15078 7.81908 0.91069 0.145988 0.042254 -0.208831
8.00838 7.83102 39.84693 0.309321 0.260142 0.172003
5.95793 7.40716 37.78664 0.068733 -0.178813 0.313798
8.06389 8.20502 3.14457 0.045652 0.292398 0.132929
8.45931 6.23479 0.91978 0.233726 0.204424 -0.039926
8.26733 5.80357 37.82753 0.279133 -0.019292 0.030017
3.23415 13.52532 0.87324 -0.080558 -0.080957 0.207678
5.11758 13.53416 39.84853 -0.085090 0.216399 -0.217911
3.19793 13.04382 37.53344 -0.228395 0.000025 0.455895
5.26596 14.05544 2.79924 0.313864 -0.084950 -0.114484
5.56506 11.94479 0.84240 0.071899 0.185128 0.135847
7.43551 11.96194 39.74758 0.144861 0.293329 0.094718
5.38096 11.53038 37.78765 -0.133114 -0.410619 0.287252
7.46762 12.40777 3.35798 1.101433 0.393602 -3.698260
7.89226 10.36622 0.86934 0.226396 0.396108 0.241446
9.71387 10.35427 39.75812 -0.124358 -0.137394 -0.216909
7.62797 9.89057 37.74066 0.111018 0.031953 -0.093040
9.78734 10.78756 3.33440 -0.150826 -0.111675 0.422404
10.16588 8.75762 0.96235 -0.053875 -0.021595 0.281414
9.98483 8.27725 37.32566 0.357305 0.501606 -0.306513
7.32277 14.49510 0.83340 0.132861 0.246023 0.372285
9.14779 14.49617 39.73216 0.059627 -0.005082 -0.316786
7.03218 14.08410 37.55413 -0.002852 0.094293 -0.601510
9.27284 15.03066 3.21112 0.045291 -0.072137 0.363815
9.58662 12.89706 0.88425 0.082891 -0.070606 0.375921
9.39325 12.47139 37.46441 -0.034580 -0.185632 1.785140
0.61579 1.81920 37.75568 -0.044934 0.052573 -0.039953
0.71148 2.28248 1.09106 -0.043540 -0.033936 -0.360127
1.02828 0.15941 3.18411 0.122903 0.234620 0.384388
2.89584 0.19989 37.74710 -0.085667 -0.479186 0.252555
0.84354 -0.25482 39.88271 -0.034569 -0.066950 0.088729
3.00366 0.68324 1.12801 0.047698 -0.156840 -0.296508
-0.01243 5.93017 37.69715 -0.090522 0.107909 0.282324
0.12260 6.41425 1.06777 0.001944 -0.011492 -0.010354
0.45256 4.32039 3.22500 0.302240 0.204496 -0.072786
2.34437 4.34978 37.76872 -0.188604 -0.220292 0.034106
0.25778 3.87821 39.81943 0.069746 -0.076060 0.323501
2.42544 4.81108 1.04958 0.004111 -0.160880 -0.248961
2.81072 2.77001 3.00397 -0.309005 -0.255129 0.718950
4.63282 2.78657 38.01926 -0.175434 -0.188271 -0.770684
2.55792 2.27772 39.85219 0.011468 -0.163171 -0.015441
4.72908 3.21816 1.01331 0.090399 0.072114 -0.033741
5.05197 1.16183 3.03863 0.197716 0.380262 0.057709
6.86379 1.22649 37.68768 0.017395 0.285658 0.240017
4.86005 0.68798 39.91765 0.057902 -0.006102 -0.320934
7.03302 1.62932 1.08040 0.181319 0.129402 -0.530576
1.72341 8.42190 37.76830 -0.415138 -0.294393 -0.026823
1.83909 8.93492 1.00110 -0.141487 -0.117766 -0.129723
2.18893 6.79251 2.86397 -0.496399 0.299084 1.028748
3.99557 6.78730 37.95542 -0.114932 0.369279 -0.687030
1.96902 6.40829 39.82255 -0.082081 -0.131846 0.136681
4.14160 7.34606 0.99272 -0.098233 0.015924 -0.118019
4.47862 5.25678 3.01791 0.128143 0.178269 -0.028860
6.28584 5.38967 37.76679 0.039890 -0.102458 0.117873
4.27462 4.80692 39.85354 0.030050 -0.001352 0.296436
6.44724 5.76603 1.03019 0.142064 0.084678 -0.145714
6.72984 3.81129 3.00115 0.359623 -0.294614 0.788680
8.56840 3.80410 37.85448 0.386351 -0.362014 -0.609250
6.58622 3.23082 39.83823 0.151686 0.100788 0.081528
8.75020 4.15973 1.03316 0.223876 0.132144 -0.056764
9.04636 2.13606 3.09689 0.002650 0.204654 0.396591
8.88038 1.63217 39.83592 0.097621 0.043818 0.034471
1.13119 12.55660 37.65649 -0.204791 -0.210863 -0.163967
1.25869 13.07291 0.95061 -0.166370 -0.014446 -0.236586
1.53994 10.87142 2.90475 -0.056567 0.432999 1.027380
3.37760 10.88527 37.71972 -0.079384 -0.098492 0.026265
1.38925 10.53869 39.75527 -0.141705 -0.097300 0.070909
3.55061 11.47513 0.97880 -0.076549 -0.079440 -0.265982
3.84154 9.33751 3.04765 -0.069424 -0.145567 -0.099366
5.65507 9.45817 37.83423 -0.059391 -0.260848 -0.131621
3.69245 8.93708 39.75478 -0.186830 -0.113944 0.319285
5.86181 9.88792 0.94683 -0.057682 0.002195 -0.245591
6.06322 7.86360 2.86251 0.329218 -0.116665 0.718724
7.90322 7.86443 37.81166 0.651150 -0.046437 -0.471234
5.99284 7.35764 39.78960 0.060814 0.067800 0.310951
8.16427 8.28557 1.00264 0.078902 0.169435 0.051452
8.43731 6.23652 2.97280 0.254990 0.187582 0.221387
8.29619 5.76018 39.79988 0.035958 0.095490 0.402085
3.30206 13.53200 2.99593 -0.006442 -0.216567 0.000809
5.11913 13.58596 37.84874 -0.223791 -0.433112 -0.379187
3.10518 13.07015 39.70236 -0.163349 -0.152142 0.135333
5.28216 14.01343 0.87394 0.017485 0.035639 0.239320
5.49363 11.92717 2.86339 0.442315 0.296055 0.659109
7.33520 11.96206 37.60902 0.171127 0.136399 -0.038414
5.40970 11.49040 39.75605 -0.035294 -0.067842 0.067513
7.58195 12.41890 0.94711 0.018939 0.138526 -0.401965
7.80922 10.33934 2.97434 -0.070091 0.121125 0.226456
9.67808 10.36478 37.58448 -0.245499 -0.367853 0.175751
7.71275 9.88760 39.74189 -0.048227 0.163675 0.284662
9.87508 10.81645 0.95187 -0.019481 0.043317 -0.250845
10.13639 8.72981 3.16916 -0.343176 0.055943 -0.071721
10.01076 8.28414 39.69334 -0.077620 -0.018547 0.225301
7.27169 14.52532 2.95637 0.112785 0.059810 0.396288
9.12247 14.55365 37.61320 0.035344 -0.324870 -0.301929
7.13596 14.02081 39.68266 0.061151 0.163734 0.089104
9.29912 14.94962 0.89775 0.139012 0.060076 -0.011573
9.56556 12.87805 3.07729 -0.026917 0.087278 0.288461
9.42981 12.41964 39.70461 -0.029156 -0.013421 0.020438
-----------------------------------------------------------------------------------
total drift: 0.049667 -0.003199 0.081253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -5268.8552645509 eV
energy without entropy= -5268.9057047193 energy(sigma->0) = -5268.87207794
d Force = 0.3573399E+01[-0.277E+01, 0.991E+01] d Energy = 0.4545503E+01-0.972E+00
d Force = 0.1970595E+04[ 0.181E+04, 0.213E+04] d Ewald = 0.2230131E+04-0.260E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -4.545503 1 .order -3.870521 -10.812862 3.071819
(g-gl).g = 0.109E+02 g.g = 0.113E+02 gl.gl = 0.176E+02
g(Force) = 0.904E+01 g(Stress)= 0.229E+01 ortho =-0.219E-01
gamma = 0.62141
trial = 0.95548
opt step = 0.78495 (harmonic = 0.74409) maximal distance =0.13022385
next E = -5269.125544 (d E = -4.81578)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) : 0.7110204E+00 (-0.1261546E+02)
number of electron 4284.0000608 magnetization
augmentation part 577.1269337 magnetization
free energy = -0.526814424323E+04 energy without entropy= -0.526817426467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 10648
total energy-change (2. order) :-0.1503297E+01 (-0.1206890E+01)
number of electron 4284.0000609 magnetization
augmentation part 575.1451149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5184
0.5184
free energy = -0.526964753984E+04 energy without entropy= -0.526982361024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 13976
total energy-change (2. order) :-0.1527649E+02 (-0.1713435E+01)
number of electron 4284.0000592 magnetization
augmentation part 582.8895551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4660
0.9071 0.0249
free energy = -0.528492403000E+04 energy without entropy= -0.528467436136E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 15592
total energy-change (2. order) : 0.1477854E+02 (-0.1443573E+01)
number of electron 4284.0000603 magnetization
augmentation part 575.8348991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4031
1.0633 0.1203 0.0257
free energy = -0.527014549435E+04 energy without entropy= -0.527034463679E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 14648
total energy-change (2. order) :-0.4127859E+00 (-0.4472110E+00)
number of electron 4284.0000605 magnetization
augmentation part 576.4794005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3788
1.1936 0.2388 0.0253 0.0574
free energy = -0.527055828027E+04 energy without entropy= -0.527053758075E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 15552
total energy-change (2. order) : 0.9878879E+00 (-0.5195543E+00)
number of electron 4284.0000609 magnetization
augmentation part 575.5524016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4523
1.4732 0.5864 0.1256 0.0253 0.0509
free energy = -0.526957039233E+04 energy without entropy= -0.526974530906E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 14464
total energy-change (2. order) : 0.3519555E+00 (-0.8647430E-01)
number of electron 4284.0000609 magnetization
augmentation part 575.8691197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
1.6119 0.7308 0.2854 0.1341 0.0253 0.0508
free energy = -0.526921843683E+04 energy without entropy= -0.526930067934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 14520
total energy-change (2. order) : 0.5504640E-01 (-0.2124404E-01)
number of electron 4284.0000608 magnetization
augmentation part 575.9216304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4801
1.6851 0.7971 0.4198 0.2520 0.1306 0.0253 0.0509
free energy = -0.526916339043E+04 energy without entropy= -0.526921135471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 13128
total energy-change (2. order) : 0.8790446E-02 (-0.2004985E-01)
number of electron 4284.0000609 magnetization
augmentation part 575.8537910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4963
1.6049 0.8150 0.8150 0.3312 0.1959 0.1320 0.0253 0.0509
free energy = -0.526915459999E+04 energy without entropy= -0.526922933509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 13392
total energy-change (2. order) : 0.2677341E-01 (-0.5637586E-02)
number of electron 4284.0000608 magnetization
augmentation part 575.9582957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5163
1.3588 1.0972 1.0972 0.3834 0.3145 0.0253 0.0509 0.1319 0.1878
free energy = -0.526912782657E+04 energy without entropy= -0.526919047312E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 14824
total energy-change (2. order) : 0.2535436E-02 (-0.3566127E-02)
number of electron 4284.0000608 magnetization
augmentation part 576.0524342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5342
1.4224 1.4224 1.0391 0.5124 0.3448 0.0253 0.0509 0.1317 0.2087 0.1844
free energy = -0.526912529114E+04 energy without entropy= -0.526916967112E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 14800
total energy-change (2. order) : 0.3241581E-02 (-0.2982273E-02)
number of electron 4284.0000609 magnetization
augmentation part 576.0706705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
1.6001 1.6001 1.0124 0.6793 0.4075 0.2836 0.0253 0.0509 0.1318 0.2016
0.1708
free energy = -0.526912204956E+04 energy without entropy= -0.526917367809E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 15392
total energy-change (2. order) :-0.2178936E-02 (-0.2250376E-02)
number of electron 4284.0000608 magnetization
augmentation part 576.0841465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
1.7371 1.7371 0.9862 0.8503 0.4918 0.3064 0.0253 0.0509 0.2361 0.1317
0.1862 0.1534
free energy = -0.526912422849E+04 energy without entropy= -0.526917851913E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 14664
total energy-change (2. order) : 0.4520317E-02 (-0.1180203E-02)
number of electron 4284.0000608 magnetization
augmentation part 576.1060794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
1.9920 1.5372 1.0094 1.0094 0.6955 0.3924 0.3222 0.0253 0.0509 0.2172
0.1318 0.1840 0.1494
free energy = -0.526911970817E+04 energy without entropy= -0.526916914263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 14200
total energy-change (2. order) : 0.5970843E-03 (-0.3248521E-03)
number of electron 4284.0000609 magnetization
augmentation part 576.1194620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
2.0250 1.5672 0.9719 0.9719 0.9656 0.3868 0.3868 0.0253 0.0509 0.2757
0.2162 0.1318 0.1839 0.1495
free energy = -0.526911911109E+04 energy without entropy= -0.526916943430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 14104
total energy-change (2. order) : 0.4563895E-03 (-0.2269448E-03)
number of electron 4284.0000608 magnetization
augmentation part 576.1317824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
1.8680 1.8680 1.1002 1.1002 0.9929 0.4743 0.4465 0.3023 0.0253 0.0509
0.1318 0.2198 0.1987 0.1832 0.1492
free energy = -0.526911865470E+04 energy without entropy= -0.526916943739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 14600
total energy-change (2. order) : 0.3867340E-03 (-0.1426961E-03)
number of electron 4284.0000609 magnetization
augmentation part 576.1443979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
1.9532 1.9532 1.2178 1.2178 0.9725 0.6292 0.4634 0.3202 0.3202 0.0253
0.0509 0.1318 0.2180 0.1494 0.1857 0.1765
free energy = -0.526911826797E+04 energy without entropy= -0.526916775593E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 13616
total energy-change (2. order) : 0.1357023E-03 (-0.7046982E-04)
number of electron 4284.0000608 magnetization
augmentation part 576.1490346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
2.2070 1.9388 1.2737 1.2737 0.9954 0.7069 0.5373 0.3769 0.0253 0.0509
0.3241 0.2608 0.1318 0.2165 0.1493 0.1827 0.1750
free energy = -0.526911813226E+04 energy without entropy= -0.526916638481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 12496
total energy-change (2. order) : 0.1262463E-03 (-0.3856938E-04)
number of electron 4284.0000609 magnetization
augmentation part 576.1558720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.3511 1.9365 1.2870 1.2870 1.0267 0.6611 0.6611 0.3996 0.3724 0.0253
0.0509 0.3031 0.1318 0.2252 0.2146 0.1493 0.1842 0.1726
free energy = -0.526911800602E+04 energy without entropy= -0.526916564731E+04
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----------------------------------------- Iteration 7( 20) ---------------------------------------