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 2024.03.25 23:23:36
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 = * Si69C45O102H164 , LKD, nVE, 200fs 2fs (test-5)
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = -3
POTIM = 2
NBLOCK = 10
TEBEG = 298.0
NWRITE = -1
NELM = 60
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 = 1.11 0.73 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: * Si69C45O102H164 , LKD, nVE, 200fs 2fs
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 0.050 0.086 0.018- 80 1.88 70 1.91
2 0.259 0.068 0.372- 71 1.77 74 1.84 95 1.88 191 1.89
3 0.074 0.277 0.134- 81 1.83 73 1.84 205 2.18 172 2.25
4 0.236 0.222 0.236- 72 1.77 73 1.82 71 1.82
5 0.099 0.098 0.500- 75 1.82 76 1.83 77 1.89 74 1.90
6 0.303 0.090 0.866- 174 1.94
7 0.064 0.265 0.622- 144 1.80 77 1.83 88 1.87 79 1.87
8 0.232 0.235 0.742- 217 1.64 78 1.72 79 1.83 174 1.85 175 2.08
9 0.105 0.436 0.009- 81 1.75 93 1.77 83 1.88 180 2.24
10 0.264 0.431 0.381- 86 1.79 82 1.80 120 1.93
11 0.065 0.581 0.135- 85 1.76 83 1.82 149 1.83
12 0.229 0.567 0.256- 84 1.80 85 1.81 177 1.87 82 1.87
13 0.105 0.399 0.493- 87 1.81 86 1.82 88 1.83
14 0.071 0.588 0.640- 92 1.80 156 1.85
15 0.235 0.574 0.746- 92 1.77 91 1.79 90 1.86 89 1.95
16 0.103 0.775 0.982- 102 1.76 101 1.86 94 1.88
17 0.267 0.730 0.378- 98 1.74 131 1.82 84 1.84 182 1.91
18 0.068 0.928 0.126- 70 1.73 97 1.82 94 1.82 161 1.88
19 0.230 0.905 0.251- 95 1.84 96 1.85 97 1.86 182 1.97
20 0.112 0.765 0.491- 98 1.85 183 1.86 185 2.23
21 0.265 0.732 0.879- 99 1.73 101 1.77 137 1.78 90 1.88
22 0.066 0.937 0.630- 100 1.74 169 1.85 76 1.86 185 2.12
23 0.223 0.868 0.740- 314 1.70 99 1.80 100 1.89 187 2.17
24 0.462 0.088 0.023- 103 1.75 112 1.86
25 0.596 0.068 0.373- 104 1.80 108 1.86 130 1.87 140 1.93
26 0.432 0.070 0.495- 109 1.80 108 1.90 191 1.91
27 0.598 0.067 0.871- 369 1.69 112 1.74 110 1.76 134 1.86 147 1.87
28 0.379 0.281 0.619- 78 1.79 121 1.81 194 2.23
29 0.604 0.226 0.754- 111 1.81 110 1.87 193 2.07
30 0.432 0.433 0.998- 127 1.77 113 1.84 115 1.86 126 1.88
31 0.598 0.402 0.375- 114 1.85 119 1.85 152 1.88 105 1.89
32 0.395 0.575 0.126- 115 1.79 118 1.86 177 1.95
33 0.571 0.568 0.252- 116 1.79 117 1.85 114 1.88 118 1.90
34 0.432 0.432 0.500- 121 1.79 120 1.84 123 1.90 119 1.90
35 0.601 0.408 0.877- 126 1.83 122 1.84 158 1.87 193 1.93
36 0.402 0.598 0.625- 132 1.83 125 1.84 123 1.85 91 1.89
37 0.563 0.566 0.758- 124 1.80 122 1.86 125 1.88 196 2.04
38 0.421 0.786 0.981- 137 1.78 129 1.82
39 0.611 0.730 0.354- 128 1.76 116 1.86 164 1.87
40 0.399 0.933 0.121- 129 1.73 103 1.80 96 1.87 199 2.00
41 0.569 0.899 0.255- 128 1.80 130 1.81 198 1.92 199 1.93
42 0.409 0.738 0.500- 132 1.79 131 1.79
43 0.607 0.735 0.858- 133 1.78 124 1.86 171 1.88
44 0.431 0.942 0.632- 136 1.81 109 1.82
45 0.569 0.902 0.750- 136 1.80 133 1.82 135 1.83 134 1.83
46 0.771 0.088 0.995- 147 1.82 146 1.84 138 1.86
47 0.939 0.072 0.375- 139 1.75 75 1.84 207 1.89 215 1.99
48 0.715 0.266 0.116- 106 1.81 209 1.90 203 2.09
49 0.925 0.220 0.262- 139 1.83 204 1.89
50 0.765 0.100 0.506- 141 1.80 143 1.87 140 1.90 207 1.94
51 0.932 0.068 0.875- 146 1.81 142 1.83 168 1.88 80 1.89
52 0.735 0.265 0.625- 145 1.82 143 1.84 111 1.88 153 1.90
53 0.896 0.223 0.730- 144 1.76 145 1.86 142 1.87
54 0.765 0.437 0.995- 158 1.79 157 1.83 148 1.84 209 2.03
55 0.937 0.403 0.381- 87 1.81 151 1.82 210 1.92 204 1.95
56 0.734 0.585 0.129- 150 1.80 148 1.83 117 1.87
57 0.900 0.567 0.243- 149 1.77 150 1.84 210 1.94 211 2.05
58 0.763 0.426 0.498- 152 1.81 153 1.83 151 1.89 212 1.89
59 0.910 0.429 0.876- 154 1.81 157 1.81
60 0.733 0.612 0.613- 165 1.82 212 1.91
61 0.927 0.571 0.754- 155 1.81 156 1.82 154 1.86
62 0.769 0.771 1.000- 160 1.83 170 1.86 214 1.87 171 1.88
63 0.930 0.740 0.374- 159 1.81 163 1.84 183 1.95 211 1.97
64 0.737 0.929 0.126- 162 1.82 160 1.82 138 1.89 198 1.94
65 0.901 0.896 0.244- 161 1.81 159 1.84 162 1.89 215 2.05
66 0.765 0.765 0.499- 165 1.76 164 1.82 167 1.82 163 1.89
67 0.936 0.734 0.872- 166 1.79 102 1.80 155 1.85 170 1.86
68 0.726 0.933 0.608- 167 1.79 141 1.85 135 1.88 216 2.25
69 0.927 0.895 0.755- 169 1.83 168 1.84 166 1.86
70 0.080 0.032 0.116- 18 1.73 1 1.91
71 0.246 0.123 0.282- 2 1.77 4 1.82
72 0.292 0.247 0.149- 4 1.77
73 0.130 0.246 0.225- 257 1.05 269 1.05 4 1.82 3 1.84
74 0.208 0.087 0.469- 2 1.84 5 1.90
75 0.045 0.079 0.407- 5 1.82 47 1.84
76 0.079 0.042 0.593- 5 1.83 22 1.86
77 0.088 0.208 0.531- 7 1.83 5 1.89
78 0.281 0.252 0.652- 8 1.72 28 1.79
79 0.126 0.247 0.714- 258 1.05 270 1.05 8 1.83 7 1.87
80 0.041 0.081 0.905- 1 1.88 51 1.89
81 0.078 0.379 0.093- 9 1.75 3 1.83
82 0.246 0.458 0.277- 10 1.80 12 1.87
83 0.086 0.545 0.034- 259 1.05 271 1.05 11 1.82 9 1.88
84 0.254 0.625 0.344- 12 1.80 17 1.84
85 0.126 0.580 0.222- 11 1.76 12 1.81
86 0.211 0.421 0.474- 10 1.79 13 1.82
87 0.043 0.414 0.405- 13 1.81 55 1.81
88 0.079 0.374 0.597- 13 1.83 7 1.87
89 0.245 0.463 0.783- 260 1.05 272 1.05 15 1.95
90 0.254 0.625 0.844- 15 1.86 21 1.88
91 0.292 0.587 0.655- 15 1.79 36 1.89
92 0.130 0.578 0.730- 15 1.77 14 1.80
93 0.205 0.421 0.975- 9 1.77
94 0.087 0.875 0.032- 18 1.82 16 1.88
95 0.254 0.958 0.344- 19 1.84 2 1.88
96 0.295 0.920 0.161- 261 1.05 273 1.05 19 1.85 40 1.87
97 0.124 0.913 0.218- 18 1.82 19 1.86
98 0.220 0.753 0.468- 17 1.74 20 1.85
99 0.250 0.773 0.784- 21 1.73 23 1.80
100 0.121 0.911 0.716- 22 1.74 23 1.89
101 0.212 0.753 0.969- 21 1.77 16 1.86
102 0.039 0.744 0.903- 16 1.76 67 1.80
103 0.408 0.039 0.099- 24 1.75 40 1.80
104 0.582 0.125 0.282- 25 1.80
105 0.590 0.293 0.342- 31 1.89
106 0.617 0.257 0.162- 189 1.75 48 1.81
107 0.472 0.238 0.216- 189 1.79
108 0.542 0.088 0.469- 25 1.86 26 1.90
109 0.410 0.044 0.598- 26 1.80 44 1.82
110 0.577 0.120 0.781- 27 1.76 29 1.87
111 0.626 0.256 0.652- 29 1.81 52 1.88
112 0.557 0.088 0.965- 27 1.74 24 1.86
113 0.434 0.395 0.102- 30 1.84
114 0.579 0.458 0.281- 31 1.85 33 1.88
115 0.422 0.540 0.027- 32 1.79 30 1.86
116 0.586 0.621 0.344- 33 1.79 39 1.86
117 0.624 0.588 0.156- 33 1.85 56 1.87
118 0.463 0.578 0.215- 262 1.05 274 1.05 32 1.86 33 1.90
119 0.541 0.421 0.469- 31 1.85 34 1.90
120 0.376 0.411 0.406- 34 1.84 10 1.93
121 0.416 0.380 0.593- 34 1.79 28 1.81
122 0.579 0.458 0.780- 35 1.84 37 1.86
123 0.421 0.541 0.531- 36 1.85 34 1.90
124 0.587 0.625 0.846- 37 1.80 43 1.86
125 0.458 0.579 0.718- 36 1.84 37 1.88
126 0.541 0.420 0.969- 35 1.83 30 1.88
127 0.381 0.413 0.906- 30 1.77
128 0.577 0.794 0.277- 39 1.76 41 1.80
129 0.421 0.882 0.033- 40 1.73 38 1.82
130 0.587 0.959 0.345- 41 1.81 25 1.87
131 0.373 0.747 0.399- 42 1.79 17 1.82
132 0.413 0.705 0.602- 42 1.79 36 1.83
133 0.577 0.796 0.775- 43 1.78 45 1.82
134 0.587 0.958 0.844- 45 1.83 27 1.86
135 0.625 0.921 0.657- 45 1.83 68 1.88
136 0.463 0.909 0.730- 45 1.80 44 1.81
137 0.370 0.741 0.898- 38 1.78 21 1.78
138 0.747 0.038 0.092- 263 1.05 275 1.05 46 1.86 64 1.89
139 0.911 0.112 0.281- 47 1.75 49 1.83
140 0.705 0.080 0.411- 264 1.05 276 1.05 50 1.90 25 1.93
141 0.746 0.042 0.595- 50 1.80 68 1.85
142 0.913 0.124 0.782- 51 1.83 53 1.87
143 0.754 0.209 0.531- 52 1.84 50 1.87
144 0.961 0.256 0.653- 53 1.76 7 1.80
145 0.788 0.247 0.719- 52 1.82 53 1.86
146 0.879 0.088 0.968- 51 1.81 46 1.84
147 0.703 0.080 0.909- 265 1.05 277 1.05 46 1.82 27 1.87
148 0.754 0.542 0.030- 56 1.83 54 1.84
149 0.956 0.588 0.155- 57 1.77 11 1.83
150 0.792 0.580 0.221- 56 1.80 57 1.84
151 0.872 0.418 0.467- 278 1.05 266 1.05 55 1.82 58 1.89
152 0.707 0.413 0.405- 58 1.81 31 1.88
153 0.746 0.374 0.594- 58 1.83 52 1.90
154 0.913 0.462 0.773- 59 1.81 61 1.86
155 0.920 0.627 0.848- 61 1.81 67 1.85
156 0.960 0.588 0.651- 61 1.82 14 1.85
157 0.872 0.420 0.978- 59 1.81 54 1.83
158 0.709 0.412 0.906- 54 1.79 35 1.87
159 0.912 0.792 0.280- 63 1.81 65 1.84
160 0.754 0.876 0.031- 64 1.82 62 1.83
161 0.959 0.921 0.155- 65 1.81 18 1.88
162 0.792 0.913 0.219- 64 1.82 65 1.89
163 0.874 0.754 0.469- 63 1.84 66 1.89
164 0.709 0.746 0.407- 66 1.82 39 1.87
165 0.747 0.719 0.593- 66 1.76 60 1.82
166 0.911 0.787 0.781- 67 1.79 69 1.86
167 0.756 0.871 0.525- 68 1.79 66 1.82
168 0.920 0.959 0.845- 69 1.84 51 1.88
169 0.958 0.921 0.653- 69 1.83 22 1.85
170 0.873 0.753 0.963- 267 1.05 279 1.05 62 1.86 67 1.86
171 0.709 0.748 0.907- 280 1.05 268 1.05 43 1.88 62 1.88
172 0.087 0.253 0.002- 306 1.09 281 1.09 331 1.09 356 1.09 3 2.25
173 0.277 0.267 0.367- 282 1.09 357 1.09 307 1.09 332 1.09
174 0.244 0.128 0.772- 237 1.09 217 1.09 8 1.85 6 1.94
175 0.256 0.288 0.853- 218 1.09 238 1.09 8 2.08
176 0.199 0.059 0.974- 283 1.08 333 1.09 358 1.09 308 1.09
177 0.284 0.588 0.159- 239 1.09 219 1.09 12 1.87 32 1.95
178 0.270 0.406 0.889- 309 1.09 334 1.09 284 1.09 359 1.09
179 0.071 0.552 0.508- 335 1.09 310 1.09 360 1.09 285 1.09
180 0.075 0.384 0.888- 336 1.09 311 1.09 286 1.09 361 1.09 9 2.24
181 0.078 0.736 0.112- 287 1.09 362 1.09 337 1.09 312 1.09
182 0.244 0.792 0.283- 240 1.09 220 1.09 17 1.91 19 1.97
183 0.043 0.749 0.404- 241 1.09 221 1.09 20 1.86 63 1.95
184 0.028 0.740 0.617- 313 1.09 363 1.09 338 1.09 288 1.09
185 0.098 0.897 0.513- 242 1.09 222 1.09 22 2.12 20 2.23
186 0.180 0.969 0.837- 289 1.08 314 1.09 339 1.09 364 1.09
187 0.261 0.943 0.640- 365 1.09 340 1.09 315 1.09 290 1.09 23 2.17
188 0.379 0.314 0.162- 223 1.09 243 1.09
189 0.572 0.231 0.254- 244 1.09 224 1.09 106 1.75 107 1.79
190 0.357 0.208 0.023- 291 1.09 316 1.09 366 1.09 341 1.09
191 0.370 0.077 0.399- 245 1.09 225 1.09 2 1.89 26 1.91
192 0.466 0.233 0.523- 367 1.09 342 1.09 292 1.09 317 1.09
193 0.586 0.295 0.856- 246 1.09 226 1.09 35 1.93 29 2.07
194 0.430 0.247 0.738- 318 1.09 293 1.09 343 1.09 368 1.09 28 2.23
195 0.440 0.033 0.873- 369 1.08 344 1.09 319 1.09 294 1.09
196 0.595 0.592 0.642- 370 1.09 345 1.09 320 1.09 295 1.09 37 2.04
197 0.419 0.728 0.116- 346 1.09 321 1.09 296 1.09 371 1.09
198 0.625 0.920 0.156- 227 1.09 247 1.09 41 1.92 64 1.94
199 0.458 0.913 0.224- 248 1.09 228 1.09 41 1.93 40 2.00
200 0.569 0.754 0.486- 322 1.09 372 1.09 297 1.09 347 1.09
201 0.435 0.900 0.497- 323 1.09 348 1.09 298 1.09 373 1.09
202 0.552 0.721 0.993- 349 1.09 324 1.09 299 1.09 374 1.09
203 0.762 0.225 0.006- 229 1.09 249 1.09 48 2.09
204 0.926 0.291 0.351- 230 1.09 250 1.09 49 1.89 55 1.95
205 0.945 0.255 0.131- 350 1.09 325 1.09 375 1.09 300 1.09 3 2.18
206 0.748 0.284 0.251- 376 1.09 326 1.09 301 1.09 351 1.09
207 0.875 0.089 0.467- 251 1.09 231 1.09 47 1.89 50 1.94
208 0.923 0.269 0.861- 327 1.09 377 1.09 352 1.09 302 1.09
209 0.746 0.375 0.098- 252 1.09 232 1.09 48 1.90 54 2.03
210 0.916 0.458 0.281- 233 1.09 253 1.09 55 1.92 57 1.94
211 0.920 0.625 0.350- 254 1.09 234 1.09 63 1.97 57 2.05
212 0.755 0.534 0.531- 255 1.09 235 1.09 58 1.89 60 1.91
213 0.785 0.541 0.737- 328 1.09 378 1.09 353 1.09 303 1.09
214 0.744 0.723 0.098- 329 1.09 379 1.09 354 1.09 304 1.09 62 1.87
215 0.922 0.956 0.350- 256 1.09 236 1.09 47 1.99 65 2.05
216 0.766 0.930 0.738- 380 1.09 330 1.09 355 1.09 305 1.09 68 2.25
217 0.288 0.173 0.795- 174 1.09 8 1.64
218 0.218 0.236 0.866- 175 1.09
219 0.303 0.531 0.186- 177 1.09
220 0.287 0.829 0.316- 182 1.09
221 0.006 0.764 0.456- 183 1.09
222 0.122 0.862 0.563- 185 1.09
223 0.371 0.353 0.214- 188 1.09
224 0.560 0.191 0.204- 189 1.09
225 0.338 0.117 0.441- 191 1.09
226 0.542 0.330 0.823- 193 1.09
227 0.652 0.862 0.170- 198 1.09
228 0.496 0.959 0.197- 199 1.09
229 0.781 0.209 0.946- 203 1.09
230 0.868 0.315 0.332- 204 1.09
231 0.848 0.040 0.433- 207 1.09
232 0.801 0.341 0.089- 209 1.09
233 0.863 0.476 0.315- 210 1.09
234 0.871 0.663 0.329- 211 1.09
235 0.736 0.499 0.583- 212 1.09
236 0.865 0.988 0.341- 215 1.09
237 0.193 0.126 0.813- 174 1.09
238 0.222 0.332 0.819- 175 1.09
239 0.314 0.638 0.189- 177 1.09
240 0.183 0.806 0.303- 182 1.09
241 0.034 0.686 0.388- 183 1.09
242 0.039 0.920 0.530- 185 1.09
243 0.339 0.333 0.114- 188 1.09
244 0.537 0.213 0.306- 189 1.09
245 0.365 0.015 0.420- 191 1.09
246 0.558 0.243 0.883- 193 1.09
247 0.650 0.965 0.197- 198 1.09
248 0.405 0.942 0.250- 199 1.09
249 0.797 0.192 0.051- 203 1.09
250 0.971 0.307 0.306- 204 1.09
251 0.857 0.146 0.442- 207 1.09
252 0.759 0.431 0.129- 209 1.09
253 0.969 0.483 0.310- 210 1.09
254 0.895 0.572 0.380- 211 1.09
255 0.812 0.564 0.544- 212 1.09
256 0.912 0.904 0.388- 215 1.09
257 0.153 0.301 0.205- 73 1.05
258 0.144 0.303 0.690- 79 1.05
259 0.031 0.520 0.055- 83 1.05
260 0.300 0.485 0.805- 89 1.05
261 0.318 0.865 0.182- 96 1.05
262 0.492 0.624 0.182- 118 1.05
263 0.693 0.016 0.067- 138 1.05
264 0.681 0.136 0.431- 140 1.05
265 0.687 0.021 0.925- 147 1.05
266 0.853 0.365 0.438- 151 1.05
267 0.850 0.698 0.943- 170 1.05
268 0.686 0.797 0.941- 171 1.05
269 0.133 0.203 0.178- 73 1.05
270 0.142 0.201 0.673- 79 1.05
271 0.133 0.527 0.073- 83 1.05
272 0.198 0.488 0.816- 89 1.05
273 0.317 0.967 0.197- 96 1.05
274 0.481 0.522 0.192- 118 1.05
275 0.795 0.004 0.069- 138 1.05
276 0.682 0.034 0.447- 140 1.05
277 0.676 0.120 0.949- 147 1.05
278 0.854 0.468 0.432- 151 1.05
279 0.855 0.799 0.924- 170 1.05
280 0.696 0.694 0.937- 171 1.05
281 0.028 0.259 0.028- 172 1.09
282 0.213 0.273 0.352- 173 1.09
283 0.165 0.006 0.962- 176 1.08
284 0.308 0.390 0.837- 178 1.09
285 0.108 0.515 0.548- 179 1.09
286 0.041 0.376 0.943- 180 1.09
287 0.053 0.708 0.166- 181 1.09
288 0.033 0.703 0.563- 184 1.09
289 0.133 0.012 0.826- 186 1.08
290 0.293 0.951 0.697- 187 1.09
291 0.380 0.193 0.083- 190 1.09
292 0.465 0.210 0.584- 192 1.09
293 0.410 0.309 0.736- 194 1.09
294 0.416 0.008 0.928- 195 1.09
295 0.637 0.541 0.648- 196 1.09
296 0.459 0.696 0.076- 197 1.09
297 0.531 0.751 0.433- 200 1.09
298 0.420 0.864 0.549- 201 1.09
299 0.521 0.743 0.940- 202 1.09
300 0.972 0.296 0.175- 205 1.09
301 0.738 0.219 0.245- 206 1.09
302 0.921 0.306 0.807- 208 1.09
303 0.816 0.493 0.705- 213 1.09
304 0.773 0.677 0.062- 214 1.09
305 0.789 0.971 0.691- 216 1.09
306 0.082 0.233 0.939- 172 1.09
307 0.290 0.305 0.418- 173 1.09
308 0.179 0.108 0.935- 176 1.09
309 0.207 0.407 0.870- 178 1.09
310 0.055 0.518 0.455- 179 1.09
311 0.035 0.383 0.836- 180 1.09
312 0.068 0.696 0.061- 181 1.09
313 0.087 0.750 0.642- 184 1.09
314 0.216 0.961 0.783- 186 1.09 23 1.70
315 0.197 0.948 0.650- 187 1.09
316 0.399 0.250 0.994- 190 1.09
317 0.467 0.299 0.525- 192 1.09
318 0.468 0.235 0.687- 194 1.09
319 0.426 0.097 0.870- 195 1.09
320 0.641 0.619 0.681- 196 1.09
321 0.357 0.721 0.097- 197 1.09
322 0.532 0.768 0.539- 200 1.09
323 0.431 0.864 0.443- 201 1.09
324 0.527 0.749 0.047- 202 1.09
325 0.938 0.287 0.074- 205 1.09
326 0.740 0.301 0.314- 206 1.09
327 0.937 0.306 0.913- 208 1.09
328 0.802 0.599 0.711- 213 1.09
329 0.708 0.718 0.154- 214 1.09
330 0.795 0.945 0.795- 216 1.09
331 0.122 0.208 0.035- 172 1.09
332 0.313 0.286 0.316- 173 1.09
333 0.263 0.047 0.963- 176 1.09
334 0.278 0.361 0.936- 178 1.09
335 0.016 0.570 0.540- 179 1.09
336 0.120 0.337 0.882- 180 1.09
337 0.142 0.745 0.120- 181 1.09
338 0.002 0.798 0.600- 184 1.09
339 0.219 0.991 0.885- 186 1.09
340 0.274 0.883 0.616- 187 1.09
341 0.352 0.153 0.988- 190 1.09
342 0.413 0.213 0.490- 192 1.09
343 0.465 0.238 0.793- 194 1.09
344 0.413 0.002 0.821- 195 1.09
345 0.597 0.572 0.580- 196 1.09
346 0.426 0.704 0.177- 197 1.09
347 0.600 0.697 0.495- 200 1.09
348 0.394 0.951 0.493- 201 1.09
349 0.616 0.735 0.989- 202 1.09
350 0.985 0.203 0.122- 205 1.09
351 0.810 0.298 0.232- 206 1.09
352 0.865 0.240 0.869- 208 1.09
353 0.720 0.533 0.731- 213 1.09
354 0.691 0.692 0.075- 214 1.09
355 0.701 0.937 0.743- 216 1.09
356 0.119 0.310 0.003- 172 1.09
357 0.290 0.205 0.382- 173 1.09
358 0.191 0.076 0.037- 176 1.09
359 0.288 0.465 0.912- 178 1.09
360 0.104 0.606 0.491- 179 1.09
361 0.106 0.443 0.890- 180 1.09
362 0.048 0.793 0.102- 181 1.09
363 0.989 0.711 0.660- 184 1.09
364 0.154 0.911 0.855- 186 1.09
365 0.281 0.988 0.597- 187 1.09
366 0.298 0.236 0.029- 190 1.09
367 0.520 0.212 0.492- 192 1.09
368 0.379 0.207 0.738- 194 1.09
369 0.505 0.026 0.871- 195 1.08 27 1.69
370 0.602 0.650 0.613- 196 1.09
371 0.435 0.792 0.116- 197 1.09
372 0.614 0.802 0.478- 200 1.09
373 0.496 0.923 0.503- 201 1.09
374 0.544 0.655 0.998- 202 1.09
375 0.887 0.234 0.152- 205 1.09
376 0.706 0.316 0.214- 206 1.09
377 0.969 0.223 0.854- 208 1.09
378 0.802 0.540 0.801- 213 1.09
379 0.791 0.703 0.140- 214 1.09
380 0.781 0.868 0.721- 216 1.09
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4582.5678
direct lattice vectors reciprocal lattice vectors
16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000
0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000
0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696
length of vectors
16.610000000 16.610000000 16.610000000 0.060204696 0.060204696 0.060204696
position of ions in fractional coordinates (direct lattice)
0.049865540 0.085566790 0.018347290
0.259246890 0.067892290 0.372285550
0.074319260 0.277035330 0.133863450
0.236014100 0.222362660 0.236129630
0.098526110 0.098417710 0.500233490
0.302891000 0.089816550 0.865992210
0.064227980 0.265417630 0.621527500
0.232153790 0.235297050 0.742174820
0.104657660 0.435963160 0.008890760
0.264438680 0.431363980 0.380619880
0.064871140 0.580879310 0.135348930
0.229238220 0.567005730 0.255544920
0.105440130 0.399271980 0.493453420
0.070514550 0.587909820 0.640237200
0.235335530 0.573874770 0.745931470
0.103144970 0.775171480 0.981614930
0.267077150 0.729552230 0.377520650
0.067816770 0.928472210 0.125570120
0.230171010 0.904718990 0.250677940
0.111548300 0.764939430 0.490581400
0.265148500 0.732233520 0.878859480
0.066269750 0.937183050 0.630413270
0.223374890 0.868431870 0.740156950
0.461642360 0.088402600 0.023123950
0.595922280 0.067709940 0.372765170
0.432152080 0.069893610 0.495053910
0.597936340 0.066507870 0.870518120
0.379194880 0.280785100 0.618851250
0.603789530 0.225910930 0.754317600
0.432290220 0.432828470 0.997523820
0.598205280 0.401946290 0.375061050
0.395322620 0.575006760 0.126123860
0.570880820 0.567597600 0.252020630
0.431827360 0.432049150 0.499613260
0.600636740 0.408471840 0.876940690
0.401556150 0.597583500 0.625106850
0.562986130 0.566455320 0.757678470
0.421485240 0.785640410 0.980842570
0.611032630 0.729788130 0.354245110
0.399284760 0.933305560 0.120797370
0.568806400 0.899195420 0.255214030
0.408836130 0.737988530 0.500380340
0.607475920 0.735168100 0.857719460
0.431089950 0.941982720 0.631772690
0.569476870 0.902315220 0.750204520
0.771294530 0.087650950 0.994544810
0.939046190 0.072194990 0.374612400
0.714714260 0.266453840 0.115540310
0.924681740 0.219655700 0.262133440
0.765189640 0.100004090 0.506122000
0.931724700 0.068142790 0.874759760
0.735186070 0.265056360 0.624639040
0.896458590 0.223048270 0.730257770
0.764685920 0.437182900 0.994891040
0.937492860 0.403498300 0.380633790
0.733717010 0.584837070 0.129347040
0.900066660 0.567114400 0.242624380
0.762625820 0.425682830 0.497693260
0.909955550 0.428687250 0.876203140
0.733423840 0.612190040 0.613014610
0.927390540 0.571450880 0.754040820
0.768922680 0.771407380 0.999806520
0.929537730 0.740431550 0.374268230
0.737384370 0.929270030 0.125644190
0.901131140 0.896211830 0.243967740
0.765398430 0.764811510 0.498995070
0.935912020 0.734277490 0.872074620
0.726385790 0.932979510 0.608484510
0.927021540 0.895213500 0.754981930
0.080267780 0.031664880 0.115508880
0.246122610 0.123066790 0.281718350
0.291653850 0.247055660 0.148964170
0.129561370 0.245635680 0.224770710
0.208017770 0.087298470 0.468880110
0.044722840 0.079325800 0.407042780
0.079444980 0.042304780 0.593421140
0.087606490 0.207714110 0.530662100
0.280758090 0.251706820 0.652335860
0.126466760 0.247192040 0.713655910
0.040746750 0.081378270 0.905398060
0.077939660 0.379065260 0.093157660
0.245614780 0.457799770 0.277282360
0.085885410 0.544556110 0.033986600
0.254055360 0.624526580 0.343910900
0.126376600 0.579969180 0.221936470
0.210850860 0.421312500 0.473852470
0.043227070 0.414033560 0.405470260
0.078631990 0.374412410 0.597364080
0.245433030 0.462981670 0.782598470
0.253931920 0.625000610 0.843608770
0.292453430 0.587391980 0.655388800
0.130336010 0.578227360 0.729816990
0.204603520 0.421257970 0.974506210
0.087075360 0.875369730 0.031708640
0.254161200 0.958390940 0.344230320
0.294822790 0.919654260 0.160978520
0.123523600 0.912866460 0.218409750
0.219897220 0.753241250 0.467954180
0.249922140 0.773135170 0.784320610
0.121042800 0.911176980 0.715927540
0.212435040 0.752996400 0.969192150
0.039483200 0.744401670 0.903065950
0.408357590 0.038859590 0.098993030
0.581594500 0.125210710 0.282068700
0.589668870 0.293286640 0.342481210
0.616987770 0.256541180 0.162275050
0.471837180 0.237727020 0.216230870
0.541700480 0.088090220 0.468887800
0.410055160 0.044387060 0.597980800
0.577381020 0.119936270 0.781276800
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0.557385530 0.087760420 0.964886300
0.434466120 0.394956520 0.101560450
0.579367250 0.458330610 0.281171980
0.421635470 0.540207270 0.027490880
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0.788721300 0.970952890 0.691413910
0.081750160 0.232794560 0.939395130
0.290400170 0.305223080 0.418363270
0.178742550 0.108050210 0.935366600
0.207252590 0.407314600 0.870205900
0.054687920 0.517746530 0.454823200
0.035023160 0.382776090 0.835911100
0.067609200 0.696174020 0.060831420
0.087344020 0.749802130 0.642322140
0.215737320 0.961084520 0.782773960
0.196669610 0.948371630 0.650048630
0.398523700 0.249648830 0.993974370
0.466838550 0.299258650 0.524855100
0.468416090 0.235042980 0.686664950
0.425575960 0.097211290 0.869851160
0.640983720 0.618836450 0.680807430
0.356971250 0.721101420 0.096927130
0.532002580 0.767508260 0.538521740
0.430680230 0.863613210 0.442889690
0.526548840 0.749384950 0.046513420
0.937537530 0.286652550 0.073855730
0.740411970 0.301166770 0.313902270
0.937485110 0.305942200 0.912859850
0.802329960 0.599119300 0.711321310
0.708495460 0.718198500 0.153590120
0.794600940 0.944550770 0.795057460
0.121724490 0.208122120 0.035473040
0.313344130 0.285583200 0.315686400
0.262766120 0.047413680 0.963200530
0.278240450 0.360882410 0.935704960
0.015913860 0.569798090 0.539868910
0.119881380 0.336688960 0.882259070
0.142056100 0.745206380 0.120362530
0.001554790 0.798384330 0.600411260
0.219016310 0.991062320 0.885381020
0.274429630 0.883170540 0.615564890
0.351856210 0.153428420 0.987564890
0.413260150 0.213016540 0.490051560
0.464877720 0.237717760 0.793342920
0.413483240 0.002483950 0.821495440
0.597416980 0.572455910 0.579602990
0.425820660 0.704335620 0.176987050
0.599581080 0.696890060 0.494659250
0.393611450 0.950892730 0.492655290
0.615726210 0.734820390 0.989481650
0.984537500 0.203295630 0.122080930
0.809581670 0.298297030 0.232249970
0.864815290 0.240262330 0.869484290
0.720407170 0.533111360 0.731266330
0.690653840 0.691800380 0.075212050
0.701256110 0.936647500 0.743196860
0.118589400 0.310219440 0.003425770
0.290086660 0.204757020 0.381900540
0.190970350 0.076443610 0.037301410
0.287625990 0.464916190 0.911540160
0.103804570 0.605888450 0.490583100
0.105649180 0.442605010 0.889907760
0.048105810 0.793265240 0.101809410
0.989391550 0.710511830 0.660489060
0.154031320 0.911205200 0.854763780
0.280713890 0.988478740 0.597080940
0.298416390 0.236422680 0.029396490
0.520170490 0.211966200 0.492215710
0.378506360 0.206694550 0.737647120
0.504906090 0.025642780 0.871406080
0.601657800 0.650046320 0.612838830
0.434966650 0.791959430 0.116091290
0.613734900 0.801874050 0.478400600
0.496444610 0.922778580 0.503306480
0.544223030 0.655486770 0.997986380
0.886550950 0.234383390 0.152313960
0.705687120 0.316422710 0.214185710
0.969308310 0.222607450 0.853546910
0.801721840 0.540147130 0.800645640
0.790654300 0.703374670 0.139879820
0.780735180 0.868367740 0.721317310
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.060204696 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.060204696 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.060204696 0.000000000 0.000000000 1.000000000
Length of vectors
0.060204696 0.060204696 0.060204696
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 807
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1475 max aug-charges IRDMAX= 4523
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 102 45 164
NGX,Y,Z is equivalent to a cutoff of 8.41, 8.41, 8.41 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.81, 16.81, 16.81 a.u.
SYSTEM = unknown system
POSCAR = * Si69C45O102H164 , LKD, nVE, 200fs 2fs
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. 27.09 27.09 27.09*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 10; KBLOCK = 1 inner block; outer block
IBRION = 0 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 298.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.630E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1232.0000 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 = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.06 81.38
Fermi-wavevector in a.u.,A,eV,Ry = 1.056596 1.996676 15.189464 1.116394
Thomas-Fermi vector in A = 2.191837
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
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 191
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 : 4582.57
direct lattice vectors reciprocal lattice vectors
16.610000000 0.000000000 0.000000000 0.060204696 0.000000000 0.000000000
0.000000000 16.610000000 0.000000000 0.000000000 0.060204696 0.000000000
0.000000000 0.000000000 16.610000000 0.000000000 0.000000000 0.060204696
length of vectors
16.610000000 16.610000000 16.610000000 0.060204696 0.060204696 0.060204696
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.04986554 0.08556679 0.01834729
0.25924689 0.06789229 0.37228555
0.07431926 0.27703533 0.13386345
0.23601410 0.22236266 0.23612963
0.09852611 0.09841771 0.50023349
0.30289100 0.08981655 0.86599221
0.06422798 0.26541763 0.62152750
0.23215379 0.23529705 0.74217482
0.10465766 0.43596316 0.00889076
0.26443868 0.43136398 0.38061988
0.06487114 0.58087931 0.13534893
0.22923822 0.56700573 0.25554492
0.10544013 0.39927198 0.49345342
0.07051455 0.58790982 0.64023720
0.23533553 0.57387477 0.74593147
0.10314497 0.77517148 0.98161493
0.26707715 0.72955223 0.37752065
0.06781677 0.92847221 0.12557012
0.23017101 0.90471899 0.25067794
0.11154830 0.76493943 0.49058140
0.26514850 0.73223352 0.87885948
0.06626975 0.93718305 0.63041327
0.22337489 0.86843187 0.74015695
0.46164236 0.08840260 0.02312395
0.59592228 0.06770994 0.37276517
0.43215208 0.06989361 0.49505391
0.59793634 0.06650787 0.87051812
0.37919488 0.28078510 0.61885125
0.60378953 0.22591093 0.75431760
0.43229022 0.43282847 0.99752382
0.59820528 0.40194629 0.37506105
0.39532262 0.57500676 0.12612386
0.57088082 0.56759760 0.25202063
0.43182736 0.43204915 0.49961326
0.60063674 0.40847184 0.87694069
0.40155615 0.59758350 0.62510685
0.56298613 0.56645532 0.75767847
0.42148524 0.78564041 0.98084257
0.61103263 0.72978813 0.35424511
0.39928476 0.93330556 0.12079737
0.56880640 0.89919542 0.25521403
0.40883613 0.73798853 0.50038034
0.60747592 0.73516810 0.85771946
0.43108995 0.94198272 0.63177269
0.56947687 0.90231522 0.75020452
0.77129453 0.08765095 0.99454481
0.93904619 0.07219499 0.37461240
0.71471426 0.26645384 0.11554031
0.92468174 0.21965570 0.26213344
0.76518964 0.10000409 0.50612200
0.93172470 0.06814279 0.87475976
0.73518607 0.26505636 0.62463904
0.89645859 0.22304827 0.73025777
0.76468592 0.43718290 0.99489104
0.93749286 0.40349830 0.38063379
0.73371701 0.58483707 0.12934704
0.90006666 0.56711440 0.24262438
0.76262582 0.42568283 0.49769326
0.90995555 0.42868725 0.87620314
0.73342384 0.61219004 0.61301461
0.92739054 0.57145088 0.75404082
0.76892268 0.77140738 0.99980652
0.92953773 0.74043155 0.37426823
0.73738437 0.92927003 0.12564419
0.90113114 0.89621183 0.24396774
0.76539843 0.76481151 0.49899507
0.93591202 0.73427749 0.87207462
0.72638579 0.93297951 0.60848451
0.92702154 0.89521350 0.75498193
0.08026778 0.03166488 0.11550888
0.24612261 0.12306679 0.28171835
0.29165385 0.24705566 0.14896417
0.12956137 0.24563568 0.22477071
0.20801777 0.08729847 0.46888011
0.04472284 0.07932580 0.40704278
0.07944498 0.04230478 0.59342114
0.08760649 0.20771411 0.53066210
0.28075809 0.25170682 0.65233586
0.12646676 0.24719204 0.71365591
0.04074675 0.08137827 0.90539806
0.07793966 0.37906526 0.09315766
0.24561478 0.45779977 0.27728236
0.08588541 0.54455611 0.03398660
0.25405536 0.62452658 0.34391090
0.12637660 0.57996918 0.22193647
0.21085086 0.42131250 0.47385247
0.04322707 0.41403356 0.40547026
0.07863199 0.37441241 0.59736408
0.24543303 0.46298167 0.78259847
0.25393192 0.62500061 0.84360877
0.29245343 0.58739198 0.65538880
0.13033601 0.57822736 0.72981699
0.20460352 0.42125797 0.97450621
0.08707536 0.87536973 0.03170864
0.25416120 0.95839094 0.34423032
0.29482279 0.91965426 0.16097852
0.12352360 0.91286646 0.21840975
0.21989722 0.75324125 0.46795418
0.24992214 0.77313517 0.78432061
0.12104280 0.91117698 0.71592754
0.21243504 0.75299640 0.96919215
0.03948320 0.74440167 0.90306595
0.40835759 0.03885959 0.09899303
0.58159450 0.12521071 0.28206870
0.58966887 0.29328664 0.34248121
0.61698777 0.25654118 0.16227505
0.47183718 0.23772702 0.21623087
0.54170048 0.08809022 0.46888780
0.41005516 0.04438706 0.59798080
0.57738102 0.11993627 0.78127680
0.62593961 0.25553721 0.65158951
0.55738553 0.08776042 0.96488630
0.43446612 0.39495652 0.10156045
0.57936725 0.45833061 0.28117198
0.42163547 0.54020727 0.02749088
0.58620590 0.62133846 0.34438175
0.62428329 0.58761748 0.15639001
0.46348428 0.57848978 0.21496158
0.54143482 0.42068298 0.46884495
0.37615388 0.41143372 0.40587443
0.41564571 0.37985511 0.59266196
0.57932577 0.45800042 0.78010105
0.42059047 0.54138792 0.53110732
0.58721802 0.62545452 0.84554926
0.45792113 0.57948685 0.71846716
0.54129373 0.42042108 0.96923354
0.38107052 0.41330285 0.90612070
0.57710819 0.79367242 0.27707766
0.42125943 0.88185552 0.03320106
0.58743593 0.95903064 0.34453018
0.37331327 0.74688673 0.39921672
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position of ions in cartesian coordinates (Angst):
0.82826662 1.42126438 0.30474849
4.30609084 1.12769094 6.18366299
1.23444291 4.60155683 2.22347190
3.92019420 3.69344378 3.92211315
1.63651869 1.63471816 8.30887827
5.03101951 1.49185290 14.38413061
1.06682675 4.40858683 10.32357177
3.85607445 3.90828400 12.32752376
1.73836373 7.24134809 0.14767552
4.39232647 7.16495571 6.32209621
1.07750964 9.64840534 2.24814573
3.80764683 9.41796518 4.24460112
1.75136056 6.63190759 8.19626131
1.17124668 9.76518211 10.63433989
3.90892315 9.53205993 12.38992172
1.71323795 12.87559828 16.30462399
4.43615146 12.11786254 6.27061800
1.12643655 15.42192341 2.08571969
3.82314048 15.02738242 4.16376058
1.85281726 12.70564393 8.14855705
4.40411659 12.16239877 14.59785596
1.10074055 15.56661046 10.47116441
3.71025692 14.42465336 12.29400694
7.66787960 1.46836719 0.38408881
9.89826907 1.12466210 6.19162947
7.17804605 1.16093286 8.22284545
9.93172261 1.10469572 14.45930597
6.29842696 4.66384051 10.27911926
10.02894409 3.75238055 12.52921534
7.18034055 7.18928089 16.56887065
9.93618970 6.67632788 6.22976404
6.56630872 9.55086228 2.09491731
9.48233042 9.42779614 4.18606266
7.17265245 7.17633638 8.29857625
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6.66984765 9.92586193 10.38302478
9.35119962 9.40882287 12.58503939
7.00086984 13.04948721 16.29179509
10.14925198 12.12178084 5.88401128
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1.33324783 0.52595366 1.91860250
4.08809655 2.04413938 4.67934179
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2.15201436 4.08000864 3.73344149
3.45517516 1.45002759 7.78809863
0.74284637 1.31760154 6.76098058
1.31958112 0.70268240 9.85672514
1.45514380 3.45013137 8.81429748
4.66339187 4.18085028 10.83529863
2.10061288 4.10585978 11.85382467
0.67680352 1.35169306 15.03866178
1.29457775 6.29627397 1.54734873
4.07966150 7.60405418 4.60566000
1.42655666 9.04507699 0.56451743
4.21985953 10.37338649 5.71236005
2.09911533 9.63328808 3.68636477
3.50223278 6.99800062 7.87068953
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1.30607735 6.21899013 9.92221737
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2.16488113 9.60435645 12.12226020
3.39846447 6.99709488 16.18654815
1.44632173 14.53989122 0.52668051
4.22161753 15.91887351 5.71766562
4.89700654 15.27545726 2.67385322
2.05172700 15.16271190 3.62778595
3.65249282 12.51133716 7.77271893
4.15120675 12.84177517 13.02756533
2.01052091 15.13464964 11.89155644
3.52854601 12.50727020 16.09828161
0.65581595 12.36451174 14.99992543
6.78281957 0.64545779 1.64427423
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10.24816686 4.26114900 2.69538858
7.83721556 3.94864580 3.59159475
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6.81101621 0.73726907 9.93246109
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7.21648225 6.56022780 1.68691907
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12.40752117 0.62356564 1.52240018
15.12937563 1.85655019 4.66576113
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9.73591629 4.90522650 14.22616519
7.14831448 4.10649113 12.26595199
7.30989125 0.55309556 14.49692729
9.88845522 9.82953556 10.66745874
6.96092810 12.09581592 1.93337394
10.38512229 15.28402935 2.59828204
7.60142382 15.16864748 3.72684317
9.45275548 12.53021111 8.07349729
7.22712428 14.95386225 8.25626294
9.16775429 11.96914092 16.50154982
12.65666951 3.74474991 0.10573876
15.37615738 4.83183106 5.82216261
15.69738747 4.23497397 2.17316171
12.43087517 4.71407081 4.17512797
14.53404450 1.47087679 7.75966264
15.33526256 4.46486251 14.29646768
12.38489736 6.22891112 1.62970975
15.21394262 7.60636081 4.66762228
15.27622514 10.37514284 5.81854745
12.54453972 8.87764354 8.81580949
13.04265053 8.99229838 12.24457442
12.35220389 12.00393555 1.63508375
15.31388649 15.88667204 5.81033945
12.72862005 15.44901631 12.25437631
4.77813691 2.86628322 13.20131158
3.61462751 3.91805134 14.37742515
5.03356233 8.82510893 3.09291671
4.77476192 13.76199027 5.25106879
0.09674029 12.68234907 7.57252043
2.03130749 14.31752567 9.35664919
6.16774944 5.86860069 3.55233652
9.30891305 3.16644768 3.38582442
5.62152594 1.94616148 7.31706909
8.99568184 5.47571904 13.66397449
10.82347364 14.31148295 2.82627090
8.24680836 15.92252107 3.27442464
12.97920399 3.46607846 15.71295785
14.41102004 5.24045218 5.52053498
14.08449568 0.66021262 7.18455351
13.30619692 5.66209885 1.47705206
14.32655919 7.90587001 5.22690739
14.45930531 11.00444607 5.46397295
12.22820460 8.29087785 9.67984475
14.36731016 16.40688545 5.66043669
3.20514649 2.08600655 13.50089303
3.69490148 5.51679175 13.60463560
5.22201441 10.59531735 3.14567223
3.04762356 13.38968924 5.03086769
0.55973657 11.38999789 6.43910834
0.64006652 15.27796969 8.79789776
5.62398306 5.53223407 1.89299237
8.91289311 3.53894437 5.08073307
6.05876542 0.25467515 6.97397393
9.26010158 4.03030040 14.66689825
10.79597064 16.03424757 3.27551625
6.72220137 15.65223385 4.15008491
13.23901578 3.18930719 0.84116810
16.13030669 5.09739872 5.07959745
14.22762753 2.42815544 7.33651541
12.61419160 7.16568821 2.13850611
16.10152172 8.02338958 5.14586520
14.86653965 9.49795761 6.31747746
13.49491376 9.36426438 9.03655788
15.15195809 15.01596787 6.44491221
2.53953346 4.99813354 3.39700113
2.38715150 5.03714511 11.45991469
0.52087233 8.63364895 0.90633030
4.99066236 8.05124903 13.36956972
5.28081182 14.35990027 3.01784931
8.16974660 10.36784091 3.01801076
11.50759918 0.27110178 1.10997189
11.31852639 2.25429641 7.15294120
11.40445407 0.34195871 15.35616425
14.17025726 6.06467376 7.28211733
14.11355205 11.58894201 15.65659929
11.39843743 13.23083386 15.62776101
2.21312371 3.37004044 2.95961764
2.35619577 3.34586176 11.17418881
2.20629501 8.75845433 1.20992904
3.28678248 8.11086514 13.54882716
5.25753955 16.05453436 3.27973502
7.98124253 8.67188915 3.18770566
13.21038762 0.06383705 1.13847116
11.32311806 0.56182478 7.42814880
11.23182119 1.99725035 15.77024408
14.18004105 7.77697939 7.18064402
14.19325164 13.27521861 15.35421474
11.56430854 11.52481677 15.55728461
0.46267786 4.30095055 0.46429734
3.54562026 4.53011722 5.84294471
2.73512352 0.09182290 15.97982142
5.11248143 6.48547881 13.90302262
1.79194344 8.55849518 9.10071700
0.67299418 6.24140616 15.65792809
0.87635107 11.75795324 2.76207192
0.54554183 11.67600199 9.34764010
2.20549507 0.19721452 13.71847589
4.87141203 15.79255081 11.57072383
6.31767977 3.20786405 1.37668514
7.72268778 3.48005295 9.69533341
6.80466006 5.13752831 12.22721464
6.91346087 0.13057254 15.42225079
10.57463824 8.98702819 10.75844632
7.61689869 11.55363911 1.25544559
8.82140806 12.47796452 7.18634823
6.97126550 14.34901308 9.12605140
8.65791583 12.33471340 15.61126628
16.13795310 4.90893219 2.90833443
12.25992604 3.64254460 4.07093410
15.30456645 5.08939768 13.40338236
13.56142086 8.19009401 11.71804406
12.83560306 11.24212687 1.02366649
13.10066079 16.12752750 11.48438505
1.35787016 3.86671764 15.60335311
4.82354682 5.06975536 6.94901391
2.96891376 1.79471399 15.53643923
3.44246552 6.76549551 14.45412000
0.90836635 8.59976986 7.55461335
0.58173469 6.35791085 13.88448337
1.12298881 11.56345047 1.01040989
1.45078417 12.45421338 10.66897075
3.58339689 15.96361388 13.00187548
3.26668222 15.75245277 10.79730774
6.61947866 4.14666707 16.50991429
7.75418832 4.97068618 8.71784321
7.78039125 3.90406390 11.40550482
7.06881670 1.61467953 14.44822777
10.64673959 10.27887343 11.30821141
5.92929246 11.97749459 1.60995963
8.83656285 12.74831220 8.94484610
7.15359862 14.34461542 7.35639775
8.74597623 12.44728402 0.77258791
15.57249837 4.76129886 1.22674368
12.29824282 5.00238005 5.21391670
15.57162768 5.08169994 15.16260211
13.32670064 9.95137157 11.81504696
11.76810959 11.92927708 2.55113189
13.19832161 15.68898829 13.20590441
2.02184378 3.45690841 0.58920719
5.20464600 4.74353695 5.24355110
4.36454525 0.78754122 15.99876080
4.62157387 5.99425683 15.54205939
0.26432921 9.46434627 8.96722260
1.99122972 5.59240363 14.65432315
2.35955182 12.37787797 1.99922162
0.02582506 13.26116372 9.97283103
3.63786091 16.46154514 14.70617874
4.55827615 14.66946267 10.22453282
5.84433165 2.54844606 16.40345282
6.86425109 3.53820473 8.13975641
7.72161893 3.94849199 13.17742590
6.86795662 0.04125841 13.64503926
9.92309604 9.50849267 9.62720566
7.07288116 11.69901465 2.93975490
9.95904174 11.57534390 8.21629014
6.53788618 15.79432825 8.18300437
10.22721235 12.20536668 16.43529021
16.35316788 3.37674041 2.02776425
13.44715154 4.95471367 3.85767200
14.36458197 3.99075730 14.44213406
11.96596309 8.85497969 12.14633374
11.47176028 11.49080431 1.24927215
11.64786399 15.55771497 12.34449984
1.96976993 5.15274490 0.05690204
4.81833942 3.40101410 6.34336797
3.17201751 1.26972836 0.61957642
4.77746769 7.72225792 15.14068206
1.72419391 10.06380715 8.14858529
1.75483288 7.35166922 14.78136789
0.79903750 13.17613564 1.69105430
16.43379365 11.80160150 10.97072329
2.55846023 15.13511837 14.19762639
4.66265771 16.41863187 9.91751441
4.95669624 3.92698071 0.48827570
8.64003184 3.52075858 8.17570294
6.28699064 3.43319648 12.25231866
8.38649015 0.42592658 14.47405499
9.99353606 10.79726938 10.17925297
7.22479606 13.15444613 1.92827633
10.19413669 13.31912797 7.94623397
8.24594497 15.32735221 8.35992063
9.03954453 10.88763525 16.57655377
14.72561128 3.89310811 2.52993488
11.72146306 5.25578121 3.55762464
16.10021103 3.69750974 14.17741418
13.31659976 8.97184383 13.29872408
13.13276792 11.68305327 2.32340381
12.96801134 14.42358816 11.98108052
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 83119
maximum and minimum number of plane-waves per node : 83119 83119
maximum number of plane-waves: 83119
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 1704322. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35400. kBytes
fftplans : 163244. kBytes
grid : 368379. kBytes
one-center: 1167. kBytes
wavefun : 1106132. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1232.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1409
Maximum index for augmentation-charges 4232 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) : 0.6455133E+04 (-0.4953434E+05)
number of electron 1232.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -24415.66336353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.48719607
PAW double counting = 46662.06140286 -45658.66858284
entropy T*S EENTRO = -0.03891441
eigenvalues EBANDS = -2669.15626965
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6455.13331185 eV
energy without entropy = 6455.17222626 energy(sigma->0) = 6455.14628332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.7794924E+04 (-0.7505609E+04)
number of electron 1232.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -24415.66336353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.48719607
PAW double counting = 46662.06140286 -45658.66858284
entropy T*S EENTRO = 0.00534423
eigenvalues EBANDS = -10464.12475182
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1339.79091167 eV
energy without entropy = -1339.79625590 energy(sigma->0) = -1339.79269308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.8550752E+03 (-0.8382113E+03)
number of electron 1232.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -24415.66336353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.48719607
PAW double counting = 46662.06140286 -45658.66858284
entropy T*S EENTRO = 0.00151666
eigenvalues EBANDS = -11319.19616752
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2194.86615495 eV
energy without entropy = -2194.86767161 energy(sigma->0) = -2194.86666050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2662123E+02 (-0.2633437E+02)
number of electron 1232.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -24415.66336353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.48719607
PAW double counting = 46662.06140286 -45658.66858284
entropy T*S EENTRO = 0.01346300
eigenvalues EBANDS = -11345.82934323
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2221.48738431 eV
energy without entropy = -2221.50084731 energy(sigma->0) = -2221.49187198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) :-0.8013947E+00 (-0.7988520E+00)
number of electron 1231.9999836 magnetization
Broyden mixing:
rms(total) = 0.96063E+01 rms(broyden)= 0.96008E+01
rms(prec ) = 0.11041E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -24415.66336353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.48719607
PAW double counting = 46662.06140286 -45658.66858284
entropy T*S EENTRO = 0.01340974
eigenvalues EBANDS = -11346.63068469
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2222.28877903 eV
energy without entropy = -2222.30218877 energy(sigma->0) = -2222.29324894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.2488020E+03 (-0.1025465E+03)
number of electron 1231.9999844 magnetization
Broyden mixing:
rms(total) = 0.53750E+01 rms(broyden)= 0.53706E+01
rms(prec ) = 0.61364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -26757.96534011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.68722332
PAW double counting = 67463.38435178 -66486.72887596
entropy T*S EENTRO = 0.02453210
eigenvalues EBANDS = -8881.00052058
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1973.48678609 eV
energy without entropy = -1973.51131818 energy(sigma->0) = -1973.49496345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1090347E+01 (-0.1489998E+02)
number of electron 1231.9999854 magnetization
Broyden mixing:
rms(total) = 0.33362E+01 rms(broyden)= 0.33344E+01
rms(prec ) = 0.41561E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -26713.99606841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3326.99653821
PAW double counting = 80115.45279715 -79129.95729414
entropy T*S EENTRO = -0.07249369
eigenvalues EBANDS = -8935.11245544
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1974.57713297 eV
energy without entropy = -1974.50463928 energy(sigma->0) = -1974.55296840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2164
total energy-change (2. order) : 0.1944788E+02 (-0.5319872E+01)
number of electron 1231.9999848 magnetization
Broyden mixing:
rms(total) = 0.20704E+01 rms(broyden)= 0.20686E+01
rms(prec ) = 0.24486E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -26855.86918928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3336.95918054
PAW double counting = 87852.93338913 -86864.90675797
entropy T*S EENTRO = 0.01848812
eigenvalues EBANDS = -8786.37620593
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.12925203 eV
energy without entropy = -1955.14774014 energy(sigma->0) = -1955.13541473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) : 0.7081557E+00 (-0.3780396E+01)
number of electron 1231.9999873 magnetization
Broyden mixing:
rms(total) = 0.19557E+01 rms(broyden)= 0.19533E+01
rms(prec ) = 0.23951E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -26988.51943059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3346.70027423
PAW double counting = 93849.83894340 -92860.42363004
entropy T*S EENTRO = -0.11767188
eigenvalues EBANDS = -8664.01142484
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1954.42109635 eV
energy without entropy = -1954.30342448 energy(sigma->0) = -1954.38187240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) : 0.3005141E+01 (-0.8542445E+00)
number of electron 1231.9999861 magnetization
Broyden mixing:
rms(total) = 0.85176E+00 rms(broyden)= 0.84798E+00
rms(prec ) = 0.11433E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27084.96395006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3354.11249177
PAW double counting = 98446.50573104 -97455.76212194
entropy T*S EENTRO = -0.05612717
eigenvalues EBANDS = -8573.36382201
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1951.41595501 eV
energy without entropy = -1951.35982784 energy(sigma->0) = -1951.39724596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) : 0.6775397E+00 (-0.5553274E+00)
number of electron 1231.9999859 magnetization
Broyden mixing:
rms(total) = 0.62167E+00 rms(broyden)= 0.62049E+00
rms(prec ) = 0.87123E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27115.16005572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3356.64222660
PAW double counting = 99646.41357021 -98655.13264959
entropy T*S EENTRO = -0.06886875
eigenvalues EBANDS = -8545.54448139
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.73841529 eV
energy without entropy = -1950.66954654 energy(sigma->0) = -1950.71545904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) : 0.4002637E+00 (-0.2653673E+00)
number of electron 1231.9999861 magnetization
Broyden mixing:
rms(total) = 0.30670E+00 rms(broyden)= 0.30601E+00
rms(prec ) = 0.42714E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27145.30698540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3358.79803614
PAW double counting = 100385.49424014 -99393.78380694
entropy T*S EENTRO = -0.11235303
eigenvalues EBANDS = -8517.53912583
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.33815157 eV
energy without entropy = -1950.22579853 energy(sigma->0) = -1950.30070056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.8823210E-02 (-0.1356150E+00)
number of electron 1231.9999865 magnetization
Broyden mixing:
rms(total) = 0.27955E+00 rms(broyden)= 0.27924E+00
rms(prec ) = 0.41165E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27153.83053946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3359.41316267
PAW double counting = 100336.55411019 -99344.65297408
entropy T*S EENTRO = -0.11220857
eigenvalues EBANDS = -8509.81272246
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.32932836 eV
energy without entropy = -1950.21711979 energy(sigma->0) = -1950.29192550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) : 0.4644024E-01 (-0.6342400E-01)
number of electron 1231.9999861 magnetization
Broyden mixing:
rms(total) = 0.18408E+00 rms(broyden)= 0.18375E+00
rms(prec ) = 0.27595E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27159.68642457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3359.82139132
PAW double counting = 100218.11434357 -99226.10576615
entropy T*S EENTRO = -0.11693304
eigenvalues EBANDS = -8504.42134261
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.28288812 eV
energy without entropy = -1950.16595508 energy(sigma->0) = -1950.24391044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) : 0.1734114E-01 (-0.4028329E-01)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.13214E+00 rms(broyden)= 0.13162E+00
rms(prec ) = 0.18755E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27165.55356559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.15008782
PAW double counting = 100086.27419226 -99094.21604448
entropy T*S EENTRO = -0.15398472
eigenvalues EBANDS = -8498.87807563
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26554698 eV
energy without entropy = -1950.11156226 energy(sigma->0) = -1950.21421874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.6700442E-02 (-0.1133661E-01)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.73141E-01 rms(broyden)= 0.72665E-01
rms(prec ) = 0.96398E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27168.55308340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.34828986
PAW double counting = 99956.07330311 -98963.96755017
entropy T*S EENTRO = -0.14691899
eigenvalues EBANDS = -8496.12473031
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.25884654 eV
energy without entropy = -1950.11192755 energy(sigma->0) = -1950.20987354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.2923525E-02 (-0.3761914E-02)
number of electron 1231.9999863 magnetization
Broyden mixing:
rms(total) = 0.55006E-01 rms(broyden)= 0.54692E-01
rms(prec ) = 0.72672E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27172.66009412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.59719898
PAW double counting = 99876.89625755 -98884.75917765
entropy T*S EENTRO = -0.14597766
eigenvalues EBANDS = -8492.30182052
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26177007 eV
energy without entropy = -1950.11579240 energy(sigma->0) = -1950.21311084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.1060723E-02 (-0.1068455E-02)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.20525E-01 rms(broyden)= 0.20426E-01
rms(prec ) = 0.26978E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27174.23214646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.69288162
PAW double counting = 99843.64034772 -98851.48868959
entropy T*S EENTRO = -0.15019191
eigenvalues EBANDS = -8490.83475409
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26070934 eV
energy without entropy = -1950.11051744 energy(sigma->0) = -1950.21064537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.1027581E-02 (-0.4792073E-03)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.17521E-01 rms(broyden)= 0.17499E-01
rms(prec ) = 0.24914E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27175.24700695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.75387562
PAW double counting = 99822.71430243 -98830.55176892
entropy T*S EENTRO = -0.15080453
eigenvalues EBANDS = -8489.89217794
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26173692 eV
energy without entropy = -1950.11093240 energy(sigma->0) = -1950.21146875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.3014064E-03 (-0.2176000E-03)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.12807E-01 rms(broyden)= 0.12789E-01
rms(prec ) = 0.17971E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27175.85346664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.79061608
PAW double counting = 99808.23364501 -98816.06124215
entropy T*S EENTRO = -0.14662974
eigenvalues EBANDS = -8489.33680425
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26203833 eV
energy without entropy = -1950.11540859 energy(sigma->0) = -1950.21316175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.6003711E-04 (-0.8393207E-04)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.62695E-02 rms(broyden)= 0.62347E-02
rms(prec ) = 0.84093E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27176.09088914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.80871478
PAW double counting = 99801.14382240 -98808.96359676
entropy T*S EENTRO = -0.14991846
eigenvalues EBANDS = -8489.12207454
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26209837 eV
energy without entropy = -1950.11217991 energy(sigma->0) = -1950.21212555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1892
total energy-change (2. order) :-0.8230964E-04 (-0.4138926E-04)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.45456E-02 rms(broyden)= 0.45357E-02
rms(prec ) = 0.62235E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27176.33517261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.82186718
PAW double counting = 99797.64350409 -98805.45967755
entropy T*S EENTRO = -0.14885354
eigenvalues EBANDS = -8488.89569161
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26218068 eV
energy without entropy = -1950.11332713 energy(sigma->0) = -1950.21256283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) :-0.2500911E-04 (-0.1887447E-04)
number of electron 1231.9999862 magnetization
Broyden mixing:
rms(total) = 0.24194E-02 rms(broyden)= 0.24058E-02
rms(prec ) = 0.32878E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27176.43384680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.82911235
PAW double counting = 99796.30877992 -98804.12305237
entropy T*S EENTRO = -0.14886458
eigenvalues EBANDS = -8488.80617756
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26220569 eV
energy without entropy = -1950.11334110 energy(sigma->0) = -1950.21258416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1292
total energy-change (2. order) :-0.8620351E-05 (-0.5186712E-05)
number of electron 1231.9999862 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1147.05280712
Ewald energy TEWEN = -31654.54428042
-Hartree energ DENC = -27176.52031318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3360.83416081
PAW double counting = 99796.27095897 -98804.08492172
entropy T*S EENTRO = -0.14905497
eigenvalues EBANDS = -8488.72488758
atomic energy EATOM = 59869.60331666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1950.26221431 eV
energy without entropy = -1950.11315934 energy(sigma->0) = -1950.21252932
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -88.9107 2 -89.6671 3 -89.1668 4 -89.3732 5 -89.9863
6 -88.4611 7 -90.1571 8 -88.9375 9 -88.8860 10 -89.0912
11 -89.6033 12 -89.6069 13 -89.6008 14 -88.5987 15 -90.3771
16 -88.9770 17 -89.4046 18 -89.5644 19 -89.9005 20 -87.8412
21 -89.4193 22 -89.5685 23 -88.6158 24 -88.8245 25 -89.5726
26 -89.5868 27 -90.4536 28 -88.5357 29 -89.6722 30 -87.9861
31 -89.1248 32 -89.0758 33 -89.9239 34 -89.7626 35 -89.5502
36 -90.0378 37 -89.8556 38 -88.5712 39 -89.3259 40 -89.9298
41 -89.6985 42 -88.5575 43 -88.9977 44 -88.6543 45 -89.8058
46 -89.8630 47 -89.1739 48 -87.8611 49 -87.9083 50 -90.0329
51 -89.7532 52 -89.9064 53 -89.2314 54 -89.0500 55 -89.9908
56 -89.4404 57 -89.4336 58 -89.8751 59 -88.4890 60 -88.4579
61 -89.4085 62 -89.6957 63 -89.4234 64 -90.2108 65 -89.5704
66 -89.5504 67 -90.0875 68 -89.3247 69 -88.9888 70 -74.2076
71 -74.5885 72 -73.7769 73 -78.9519 74 -74.4020 75 -74.1179
76 -74.1392 77 -74.5286 78 -74.5894 79 -79.6460 80 -74.3184
81 -74.7186 82 -74.6040 83 -79.1877 84 -74.4315 85 -74.4401
86 -74.6626 87 -74.9028 88 -74.8737 89 -77.9142 90 -74.1348
91 -74.7577 92 -74.8713 93 -72.9447 94 -74.4278 95 -74.2671
96 -79.6097 97 -74.2440 98 -74.2704 99 -74.2986 100 -74.4585
101 -74.6253 102 -74.7622 103 -75.0065 104 -73.6107 105 -73.1832
106 -73.5302 107 -72.9058 108 -74.5658 109 -74.8144 110 -75.2561
111 -74.5848 112 -75.0420 113 -72.5962 114 -74.0733 115 -73.5687
116 -74.5612 117 -74.7788 118 -79.4304 119 -74.0088 120 -74.0548
121 -74.4731 122 -74.7896 123 -74.4088 124 -74.7087 125 -74.0089
126 -73.2795 127 -72.0815 128 -74.8991 129 -74.8957 130 -74.5610
131 -74.4297 132 -74.5518 133 -74.3865 134 -74.9875 135 -74.3639
136 -74.3823 137 -74.3137 138 -79.2045 139 -74.4213 140 -79.3037
141 -74.5360 142 -74.2445 143 -74.6356 144 -74.7814 145 -74.7228
146 -75.0250 147 -79.7055 148 -74.4172 149 -74.9056 150 -74.7586
151 -79.5397 152 -74.2939 153 -74.5421 154 -74.2875 155 -74.8549
156 -74.6259 157 -74.2877 158 -74.2086 159 -74.3682 160 -75.0373
161 -74.3477 162 -74.7376 163 -74.2448 164 -74.1683 165 -74.7982
166 -74.6429 167 -74.4090 168 -74.2194 169 -74.3054 170 -79.5651
171 -79.1133 172 -53.1277 173 -53.3893 174 -53.0808 175 -52.0881
176 -53.5663 177 -52.9728 178 -51.5285 179 -53.4626 180 -53.6067
181 -53.5734 182 -52.9600 183 -52.3525 184 -52.4795 185 -52.2856
186 -53.2020 187 -53.0834 188 -53.5234 189 -54.8968 190 -51.7034
191 -53.1432 192 -52.8172 193 -53.1749 194 -53.8960 195 -53.7174
196 -54.6740 197 -53.6761 198 -53.6030 199 -53.2551 200 -53.6845
201 -53.7913 202 -53.6846 203 -52.8457 204 -52.7617 205 -54.1305
206 -52.3967 207 -52.7750 208 -53.6471 209 -52.3141 210 -52.9790
211 -52.9240 212 -53.2955 213 -53.2377 214 -54.7434 215 -52.5432
216 -53.3671 217 -39.1753 218 -36.2003 219 -38.6508 220 -38.1837
221 -37.9281 222 -37.5175 223 -35.6909 224 -36.6417 225 -38.6047
226 -37.7589 227 -38.6218 228 -38.1802 229 -36.9781 230 -37.6110
231 -38.1277 232 -36.7306 233 -38.1647 234 -37.9096 235 -38.3945
236 -37.0195 237 -37.8589 238 -36.1573 239 -37.9214 240 -37.5958
241 -36.7966 242 -37.2889 243 -35.3055 244 -36.2394 245 -38.4541
246 -37.1818 247 -38.7381 248 -37.5558 249 -37.0449 250 -38.0251
251 -37.6578 252 -36.4932 253 -38.2925 254 -37.1036 255 -37.9952
256 -36.3536 257 -41.6660 258 -41.8597 259 -41.8690 260 -40.3640
261 -41.8501 262 -41.7164 263 -41.8043 264 -41.5380 265 -41.8997
266 -41.7464 267 -41.4601 268 -41.4079 269 -41.3439 270 -41.8814
271 -41.9658 272 -40.7580 273 -41.5982 274 -41.6510 275 -41.7053
276 -41.5066 277 -41.9471 278 -41.5693 279 -41.9657 280 -41.7367
281 -37.7903 282 -37.5054 283 -37.3504 284 -35.0141 285 -38.0061
286 -38.2855 287 -37.0037 288 -36.8684 289 -36.6132 290 -37.5876
291 -35.2943 292 -37.3359 293 -37.7981 294 -37.7016 295 -39.2706
296 -37.8115 297 -38.3794 298 -38.0964 299 -38.2248 300 -38.7608
301 -36.1492 302 -38.2233 303 -36.6720 304 -39.4822 305 -37.9893
306 -36.6727 307 -37.0247 308 -37.6026 309 -35.3801 310 -36.9390
311 -37.2014 312 -38.2297 313 -36.3097 314 -38.1061 315 -37.2531
316 -35.3344 317 -36.7156 318 -38.0851 319 -37.7539 320 -39.7557
321 -37.4494 322 -37.2352 323 -37.0742 324 -37.6135 325 -37.1694
326 -35.9393 327 -37.2850 328 -37.6318 329 -38.1441 330 -36.9048
331 -37.1528 332 -37.2963 333 -38.0636 334 -35.3973 335 -37.6998
336 -36.8175 337 -37.1030 338 -36.1688 339 -37.3456 340 -37.0632
341 -36.0744 342 -37.0149 343 -37.3601 344 -37.0422 345 -38.8167
346 -37.5756 347 -37.4204 348 -38.1857 349 -37.9892 350 -38.2060
351 -36.3640 352 -37.2147 353 -37.1022 354 -39.2775 355 -37.1759
356 -37.0130 357 -37.1849 358 -37.1352 359 -34.6501 360 -36.9126
361 -37.8051 362 -37.2607 363 -35.9720 364 -37.0270 365 -36.2277
366 -35.3130 367 -35.8375 368 -37.4991 369 -38.3092 370 -39.3155
371 -37.3058 372 -37.0887 373 -37.5802 374 -37.0710 375 -37.7567
376 -36.7476 377 -37.1986 378 -36.7676 379 -38.8989 380 -37.2494
E-fermi : 2.4784 XC(G=0): -7.8423 alpha+bet : -7.2505
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7056 2.00000
2 -24.6464 2.00000
3 -24.5493 2.00000
4 -24.5240 2.00000
5 -24.4971 2.00000
6 -24.3989 2.00000
7 -24.2627 2.00000
8 -24.2426 2.00000
9 -24.2177 2.00000
10 -24.0577 2.00000
11 -24.0425 2.00000
12 -22.4294 2.00000
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14 -18.6378 2.00000
15 -18.4180 2.00000
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17 -18.3788 2.00000
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19 -18.3446 2.00000
20 -18.3386 2.00000
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22 -18.3016 2.00000
23 -18.2781 2.00000
24 -18.2613 2.00000
25 -18.2543 2.00000
26 -18.2386 2.00000
27 -18.2322 2.00000
28 -18.2067 2.00000
29 -18.2009 2.00000
30 -18.1693 2.00000
31 -18.1512 2.00000
32 -18.1427 2.00000
33 -18.1057 2.00000
34 -18.1025 2.00000
35 -18.0702 2.00000
36 -18.0520 2.00000
37 -18.0330 2.00000
38 -18.0148 2.00000
39 -17.9869 2.00000
40 -17.9837 2.00000
41 -17.9027 2.00000
42 -17.8984 2.00000
43 -17.8727 2.00000
44 -17.8566 2.00000
45 -17.8529 2.00000
46 -17.8256 2.00000
47 -17.8104 2.00000
48 -17.7921 2.00000
49 -17.7518 2.00000
50 -17.7456 2.00000
51 -17.7211 2.00000
52 -17.7023 2.00000
53 -17.6655 2.00000
54 -17.6512 2.00000
55 -17.6130 2.00000
56 -17.6061 2.00000
57 -17.5982 2.00000
58 -17.5850 2.00000
59 -17.5561 2.00000
60 -17.5393 2.00000
61 -17.5264 2.00000
62 -17.4973 2.00000
63 -17.4763 2.00000
64 -17.4513 2.00000
65 -17.4428 2.00000
66 -17.4287 2.00000
67 -17.4265 2.00000
68 -17.4113 2.00000
69 -17.3947 2.00000
70 -17.3709 2.00000
71 -17.3654 2.00000
72 -17.3532 2.00000
73 -17.3445 2.00000
74 -17.3368 2.00000
75 -17.3163 2.00000
76 -17.3010 2.00000
77 -17.2519 2.00000
78 -17.2274 2.00000
79 -17.2235 2.00000
80 -17.2207 2.00000
81 -17.1974 2.00000
82 -17.1918 2.00000
83 -17.1433 2.00000
84 -17.0936 2.00000
85 -17.0798 2.00000
86 -17.0421 2.00000
87 -17.0274 2.00000
88 -16.9956 2.00000
89 -16.9861 2.00000
90 -16.9345 2.00000
91 -16.9284 2.00000
92 -16.8799 2.00000
93 -16.8729 2.00000
94 -16.8204 2.00000
95 -16.6877 2.00000
96 -16.4902 2.00000
97 -16.4307 2.00000
98 -16.2176 2.00000
99 -15.8761 2.00000
100 -15.8266 2.00000
101 -15.7237 2.00000
102 -15.3534 2.00000
103 -15.1968 2.00000
104 -14.7806 2.00000
105 -14.5136 2.00000
106 -14.1833 2.00000
107 -14.0156 2.00000
108 -13.9805 2.00000
109 -13.8645 2.00000
110 -13.8013 2.00000
111 -13.6839 2.00000
112 -13.6701 2.00000
113 -13.5768 2.00000
114 -13.5580 2.00000
115 -13.5028 2.00000
116 -13.4274 2.00000
117 -13.3668 2.00000
118 -13.3508 2.00000
119 -13.2784 2.00000
120 -13.2767 2.00000
121 -13.2680 2.00000
122 -13.2270 2.00000
123 -13.1678 2.00000
124 -13.1084 2.00000
125 -13.0954 2.00000
126 -13.0665 2.00000
127 -13.0272 2.00000
128 -12.9770 2.00000
129 -12.8458 2.00000
130 -12.8201 2.00000
131 -12.7946 2.00000
132 -12.7680 2.00000
133 -12.5344 2.00000
134 -12.5270 2.00000
135 -12.4243 2.00000
136 -12.2335 2.00000
137 -12.2115 2.00000
138 -12.1869 2.00000
139 -12.0000 2.00000
140 -11.8173 2.00000
141 -11.8038 2.00000
142 -11.7362 2.00000
143 -11.6525 2.00000
144 -11.6318 2.00000
145 -11.6003 2.00000
146 -11.5842 2.00000
147 -11.5742 2.00000
148 -11.4865 2.00000
149 -11.4592 2.00000
150 -11.4420 2.00000
151 -11.4030 2.00000
152 -11.3623 2.00000
153 -11.3200 2.00000
154 -11.1363 2.00000
155 -11.0457 2.00000
156 -10.8034 2.00000
157 -10.5509 2.00000
158 -10.4566 2.00000
159 -10.3168 2.00000
160 -10.2726 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
18.999 26.511 -0.027 -0.011 0.013 -0.051 -0.021 0.024
26.511 36.999 -0.037 -0.016 0.018 -0.071 -0.030 0.034
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0.024 0.034 0.003 -0.002 7.917 0.006 -0.004 14.774
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
--------------------------------------------------------------------------------------
Total -29.2462331 -119.1868400 -104.2659402 6.5644625 7.8285323 11.7598531
in kB -10.2251955 -41.6706227 -36.4539127 2.2950960 2.7370456 4.1115311
external PRESSURE = -29.4499103 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.40 kB
total pressure = -26.05 kB
Total+kin. -6.551 -38.380 -33.210 2.301 2.776 4.259
energy-cutoff : 400.00
volume of cell : 4582.57
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.82827 1.42126 0.30475 -0.710924 -0.126770 0.483636
4.30609 1.12769 6.18366 -1.869813 -2.015502 -1.340368
1.23444 4.60156 2.22347 -1.415967 3.593252 -3.651654
3.92019 3.69344 3.92211 6.135879 -2.748149 -1.524735
1.63652 1.63472 8.30888 0.359007 -0.140773 -0.341934
5.03102 1.49185 14.38413 0.020138 0.452773 -1.752951
1.06683 4.40859 10.32357 -5.390769 1.072373 -6.030788
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3.54562 4.53012 5.84294 -0.569414 0.091209 0.513394
2.73512 0.09182 15.97982 -0.280532 -0.207454 0.439319
5.11248 6.48548 13.90302 0.054899 -0.649024 0.016713
1.79194 8.55850 9.10072 0.544561 -0.305316 -0.126781
0.67299 6.24141 15.65793 -1.012144 -0.530198 -0.214404
0.87635 11.75795 2.76207 -0.279841 0.469016 0.894068
0.54554 11.67600 9.34764 -0.315762 -0.284710 0.058399
2.20550 0.19721 13.71848 -0.477780 0.133515 -0.181719
4.87141 15.79255 11.57072 0.765415 0.689247 -0.250381
6.31768 3.20786 1.37669 0.069576 -0.047473 0.162657
7.72269 3.48005 9.69533 0.758121 -0.747564 -0.182255
6.80466 5.13753 12.22721 0.006756 0.679041 0.731305
6.91346 0.13057 15.42225 0.007813 -0.454563 0.219886
10.57464 8.98703 10.75845 0.794250 -1.779681 -0.088185
7.61690 11.55364 1.25545 -0.185560 -0.473385 0.289255
8.82141 12.47796 7.18635 -0.816392 0.040034 -0.403712
6.97127 14.34901 9.12605 -0.247810 -0.754033 -0.528028
8.65792 12.33471 15.61127 0.132788 -0.122043 -0.367338
16.13795 4.90893 2.90833 -0.217544 1.158706 0.595246
12.25993 3.64254 4.07093 0.068295 -0.199143 0.318864
15.30457 5.08940 13.40338 0.138605 0.850399 -0.300805
13.56142 8.19009 11.71804 -0.376538 -0.199201 -0.077499
12.83560 11.24213 1.02367 2.226665 -2.019178 -3.415682
13.10066 16.12753 11.48439 0.837183 0.872700 0.492523
1.35787 3.86672 15.60335 -0.045399 -0.086033 -0.607370
4.82355 5.06976 6.94901 0.199313 -0.014000 0.470686
2.96891 1.79471 15.53644 0.001273 0.206209 -0.112868
3.44247 6.76550 14.45412 0.065617 -0.479863 0.107757
0.90837 8.59977 7.55461 -0.336980 0.399590 -0.643725
0.58173 6.35791 13.88448 -0.128993 0.058252 -0.310228
1.12299 11.56345 1.01041 -0.279595 -0.759167 -0.447300
1.45078 12.45421 10.66897 0.224197 0.016551 0.129682
3.58340 15.96361 13.00188 0.426174 1.422877 0.344609
3.26668 15.75245 10.79731 0.471937 0.666459 -0.446639
6.61948 4.14667 16.50991 0.229738 0.110128 -0.357889
7.75419 4.97069 8.71784 0.507851 -0.429353 -0.266478
7.78039 3.90406 11.40550 1.007455 -0.425937 0.112052
7.06882 1.61468 14.44823 0.420326 0.582734 0.017711
10.64674 10.27887 11.30821 2.922698 1.851598 1.988273
5.92929 11.97749 1.60996 -0.575636 -0.041359 0.031718
8.83656 12.74831 8.94485 0.149566 0.159671 0.598847
7.15360 14.34462 7.35640 -0.032734 0.457081 -0.817597
8.74598 12.44728 0.77259 1.193781 0.186473 0.514787
15.57250 4.76130 1.22674 -0.194172 0.395955 -0.966310
12.29824 5.00238 5.21392 -0.224012 0.315184 0.524187
15.57163 5.08170 15.16260 0.092681 -0.079364 0.662050
13.32670 9.95137 11.81505 0.299793 0.675110 0.185539
11.76811 11.92928 2.55113 -2.007643 1.499824 2.802586
13.19832 15.68899 13.20590 0.140307 0.250515 0.571940
2.02184 3.45691 0.58921 0.214964 -0.209904 -0.512334
5.20465 4.74354 5.24355 0.726016 0.240073 0.033547
4.36455 0.78754 15.99876 0.491821 -0.430597 0.755674
4.62157 5.99426 15.54206 0.298092 -0.976637 0.048470
0.26433 9.46435 8.96722 -0.854951 -0.278940 -0.747862
1.99123 5.59240 14.65432 0.283072 -0.048090 -0.133769
2.35955 12.37788 1.99922 0.254761 -0.117349 0.129343
0.02583 13.26116 9.97283 -0.304449 0.130976 -0.093083
3.63786 16.46155 14.70618 0.335687 -0.874890 -0.818056
4.55828 14.66946 10.22453 0.323014 -0.307220 -0.265713
5.84433 2.54845 16.40345 -0.315646 -0.066204 -0.432093
6.86425 3.53820 8.13976 -0.383354 -0.102911 -0.233104
7.72162 3.94849 13.17743 -0.119292 0.017372 0.680414
6.86796 0.04126 13.64504 0.101300 -0.436052 -0.376697
9.92310 9.50849 9.62721 -1.515304 -1.257024 -2.461668
7.07288 11.69901 2.93975 -0.029079 0.656101 0.847716
9.95904 11.57534 8.21629 -0.092125 -0.222531 0.039694
6.53789 15.79433 8.18300 -0.609829 -0.137205 -0.099515
10.22721 12.20537 16.43529 0.045925 0.034196 1.089238
16.35317 3.37674 2.02776 -0.320653 -1.175723 -0.027664
13.44715 4.95471 3.85767 0.251140 0.084099 -0.000059
14.36458 3.99076 14.44213 -0.170701 0.151079 0.216838
11.96596 8.85498 12.14633 -0.646416 -0.069577 0.357711
11.47176 11.49080 1.24927 -1.756597 -0.235979 -0.942205
11.64786 15.55771 12.34450 0.330409 0.240884 0.320552
1.96977 5.15274 0.05690 0.566117 -0.594950 -0.330702
4.81834 3.40101 6.34337 0.138938 0.052731 0.134935
3.17202 1.26973 0.61958 0.407602 0.316306 0.378047
4.77747 7.72226 15.14068 -0.518870 0.681758 -0.304890
1.72419 10.06381 8.14859 0.495371 0.285707 0.029462
1.75483 7.35167 14.78137 -0.053162 0.400893 -0.761067
0.79904 13.17614 1.69105 -0.493194 -0.392139 0.444421
16.43379 11.80160 10.97072 -0.384799 0.377946 0.184838
2.55846 15.13512 14.19763 -0.247340 -0.158741 0.347151
4.66266 16.41863 9.91751 -0.260830 0.521986 -0.536729
4.95670 3.92698 0.48828 -0.153081 0.011406 -0.224282
8.64003 3.52076 8.17570 0.391548 0.138117 -0.344659
6.28699 3.43320 12.25232 0.362085 -0.149803 0.154656
8.38649 0.42593 14.47405 -1.266419 -0.948408 -0.286298
9.99354 10.79727 10.17925 -0.988333 1.813656 0.379429
7.22480 13.15445 1.92828 0.127207 0.264326 0.703859
10.19414 13.31913 7.94623 -0.106610 0.287539 0.177018
8.24594 15.32735 8.35992 0.545935 -0.008930 0.039799
9.03954 10.88764 16.57655 -0.149993 -0.410774 -0.123908
14.72561 3.89311 2.52993 -1.192678 0.073191 -0.636732
11.72146 5.25578 3.55762 -0.393159 0.829402 1.016994
16.10021 3.69751 14.17741 0.298197 0.051067 0.162330
13.31660 8.97184 13.29872 -0.596771 -0.370762 0.541906
13.13277 11.68305 2.32340 2.208315 0.251081 0.861106
12.96801 14.42359 11.98108 0.049678 -0.584803 0.086152
-----------------------------------------------------------------------------------
total drift: -0.049792 0.056853 -0.085809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1950.2622143065 eV
energy without entropy= -1950.1131593358 energy(sigma->0) = -1950.21252932
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 732216106 0 0
RANDOM_SEED = 732216106 0 0
maximum distance moved by ions : 0.11E-01
Iteration 2( 1) number of electron 1231.9999797 magnetization
Iteration 2( 2) number of electron 1231.9999789 magnetization
Iteration 2( 3) number of electron 1231.9999797 magnetization
Iteration 2( 4) number of electron 1231.9999791 magnetization
Iteration 2( 5) number of electron 1231.9999793 magnetization
Iteration 2( 6) number of electron 1231.9999791 magnetization
Iteration 2( 7) number of electron 1231.9999793 magnetization
Iteration 2( 8) number of electron 1231.9999792 magnetization
Iteration 2( 9) number of electron 1231.9999792 magnetization
Iteration 2( 10) number of electron 1231.9999792 magnetization
Iteration 2( 11) number of electron 1231.9999792 magnetization
Iteration 2( 12) number of electron 1231.9999792 magnetization
Iteration 2( 13) number of electron 1231.9999792 magnetization
Iteration 2( 14) number of electron 1231.9999792 magnetization
Iteration 2( 15) number of electron 1231.9999792 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -95.9451359 -174.6362449 -167.7396070 10.7411598 14.3538719 3.4363777
in kB -33.5447568 -61.0570855 -58.6458528 3.7553711 5.0184633 1.2014414
external PRESSURE = -51.0825650 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 5.41 kB
total pressure = -45.68 kB
Total+kin. -27.902 -55.670 -53.456 4.152 5.637 1.435
energy-cutoff : 400.00
volume of cell : 4582.57
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.83658 1.43104 0.30197 -0.717532 -0.222803 0.624454
4.29220 1.12483 6.17774 -1.470100 -1.907841 -1.066813
1.23025 4.60328 2.21727 -0.522164 2.353413 -2.534079
3.93215 3.68446 3.91313 4.068333 -2.485184 -1.739844
1.63485 1.63616 8.30202 0.564824 -0.089236 -0.135772
5.04469 1.48595 14.37865 -0.126089 0.430283 -1.746551
1.05188 4.40482 10.31591 -4.615991 0.935396 -5.424127
3.85035 3.91791 12.33008 4.433822 0.279509 1.276828
1.73981 7.22904 0.14477 4.449816 -3.734436 0.327018
4.38902 7.17209 6.32990 1.295655 0.424048 0.301346
1.06724 9.65446 2.26871 -1.092479 2.254524 7.056875
3.80821 9.40305 4.24777 -2.808178 0.035635 1.576244
1.75769 6.62849 8.20573 0.900399 -0.767475 -0.474590
1.17023 9.76176 10.62138 0.454144 1.180234 3.286089
3.91353 9.54894 12.38798 -0.454535 3.626544 -0.881779
1.71521 12.87955 16.30724 0.993360 0.953149 -1.947797
4.43694 12.11396 6.27023 1.188101 -1.766439 0.378044
1.12211 15.42238 2.08453 -0.448336 1.128627 1.399499
3.81703 15.03489 4.16986 -5.377313 0.985498 3.851317
1.85174 12.71589 8.14229 2.749990 1.314707 -1.535586
4.40791 12.15263 14.59579 1.165811 -1.977519 -1.214368
1.09241 15.56277 10.46865 -1.034794 1.548206 -0.302660
3.69868 14.41893 12.29846 -0.532079 -4.006927 0.993010
7.67080 1.48372 0.38623 0.302448 0.535246 1.498634
9.89219 1.12434 6.18429 -5.278446 -0.664404 -3.805042
7.18894 1.16168 8.23566 2.787206 1.189875 0.943261
9.92931 1.10831 14.46048 -3.518418 -0.912343 -2.908041
6.29858 4.66082 10.28110 -3.267399 1.766323 -1.259345
10.02939 3.75116 12.52934 0.913455 -0.145857 -0.996312
7.18416 7.18979 16.57050 1.312937 0.418242 -0.407491
9.93774 6.67791 6.22897 0.114015 -1.490389 -0.237190
6.56666 9.53771 2.08565 -2.933900 -1.483323 -7.578780
9.49014 9.42350 4.18421 5.243037 -1.771915 3.502544
7.17356 7.17608 8.29396 0.946088 1.473878 -0.420075
9.96732 6.79457 14.57639 0.658194 0.139041 2.861125
6.67019 9.92641 10.39178 0.018139 0.302801 0.974988
9.33514 9.40959 12.59717 -2.782100 -0.481017 0.377159
6.98822 13.04438 16.28306 -2.579752 1.112849 -2.067019
10.14381 12.11929 5.87704 1.864002 -1.113209 -1.520134
6.63319 15.49718 2.00609 4.213426 1.014101 -3.121159
9.44880 14.93632 4.24778 -1.571525 -1.228073 2.351607
6.79048 12.27430 8.31469 -1.202830 -1.034286 0.241447
10.08084 12.21880 14.24628 -3.791713 -0.376815 -5.407894
7.15519 15.66162 10.50563 0.155977 1.161853 3.619985
9.45894 14.98909 12.46533 -1.232428 -1.681181 -0.445510
12.82654 1.46515 16.51081 4.967407 3.392709 -0.923090
15.61810 1.20180 6.23404 3.178338 -1.925886 -0.618494
11.86494 4.42226 1.91100 -1.712795 -0.014729 -0.350713
15.35464 3.63269 4.36134 -0.150420 -4.139245 2.463408
12.71439 1.66181 8.40782 3.610865 1.938887 6.343377
15.47812 1.13295 14.53024 1.386554 -1.240958 -1.163294
12.20795 4.40420 10.38367 -0.926291 0.827951 -0.633860
14.88942 3.71147 12.12381 -0.824685 -1.711098 -1.506458
12.69883 7.26128 16.52241 -0.208120 -0.246242 0.387059
15.58129 6.69769 6.32142 4.822862 -2.093934 -2.101446
12.18819 9.70845 2.15484 -0.816529 -2.359363 0.209751
14.95569 9.41853 4.02034 -0.239087 0.705279 -0.476271
12.66198 7.07225 8.26714 -4.602407 -1.257517 0.224181
15.12626 7.11531 14.55890 -0.269873 1.555386 0.405471
12.17798 10.17119 10.18068 0.820098 3.709563 -0.779291
15.39828 9.48575 12.50849 0.571026 -1.267395 -0.149958
12.76584 12.81437 0.00226 -0.947266 2.359143 4.735989
15.44470 12.30280 6.21305 -0.134222 0.534805 -0.471089
12.25833 15.41649 2.08033 1.161121 -4.745088 2.145129
14.97116 14.89458 4.04595 0.618394 -0.461924 0.247054
12.71237 12.70093 8.28136 1.257718 1.695666 -0.915345
15.55272 12.18286 14.46676 4.562108 -1.874323 -4.894722
12.06765 15.49902 10.11004 -1.440244 0.074951 -2.264282
15.39811 14.87803 12.53659 0.266882 0.174759 0.163831
1.33571 0.50781 1.90132 -0.885910 -1.681562 -2.327557
4.10432 2.05143 4.67517 -0.705699 0.662222 0.811288
4.83295 4.08818 2.48307 -3.610325 -2.304157 4.938007
2.15988 4.08477 3.73647 1.247710 1.480538 6.023158
3.44805 1.45971 7.79372 -1.727306 -0.005850 -2.029433
0.75536 1.30930 6.75323 -0.658983 0.937803 1.899590
1.31942 0.70313 9.83946 0.177148 -0.001006 -1.180787
1.45662 3.42977 8.81414 -0.183128 -1.542089 0.890267
4.67331 4.19410 10.83669 -1.162979 0.656138 1.375485
2.10984 4.10401 11.87524 -0.410206 -0.242755 2.233335
0.66858 1.34944 15.03740 -2.971351 -0.657938 1.086965
1.28931 6.29407 1.55872 -0.140325 -0.097746 0.861911
4.08714 7.60753 4.61180 -0.279156 2.646967 1.008589
1.43797 9.06829 0.55275 0.664100 1.479143 -3.682692
4.21348 10.36268 5.70713 -0.378989 0.588812 -1.158964
2.11020 9.63796 3.69007 0.592021 -0.339275 0.508256
3.48110 6.99981 7.87327 -1.967270 -0.147508 -0.763335
0.71518 6.87381 6.72244 -1.243542 -0.596296 0.884724
1.30808 6.20796 9.91483 0.155991 -1.880474 -0.986168
4.08877 7.71713 12.98507 -2.788530 4.065789 -8.612465
4.22027 10.38585 14.01171 -0.297236 -0.373085 -2.241022
4.86356 9.74386 10.90539 0.757729 -0.339328 2.088650
2.17199 9.59744 12.12670 2.354865 -0.570421 0.368944
3.39093 6.99612 16.20704 -7.357454 2.032781 7.079704
1.42248 14.55054 0.53911 -0.176786 1.153137 1.615751
4.20531 15.92900 5.72912 -0.792146 1.624048 -0.837216
4.90607 15.27325 2.67750 0.271138 -1.065125 -3.150660
2.05031 15.15656 3.61424 1.211662 -0.519557 -1.681073
3.66251 12.49563 7.76436 -0.252270 -0.360153 -2.349690
4.14629 12.83916 13.03261 -1.021367 0.716932 2.185324
2.01188 15.13672 11.88121 -2.480591 -0.406347 -2.254969
3.53127 12.49883 16.08265 0.200837 0.012795 -2.701517
0.64740 12.36628 15.00181 -1.988312 0.404247 -0.115869
6.78515 0.63601 1.64458 0.394472 -2.591145 -0.237782
9.65649 2.06183 4.67962 1.733129 -4.434628 3.587174
9.80831 4.87286 5.69232 0.844861 4.160503 1.109578
10.25384 4.25493 2.69140 0.948562 0.231530 -0.462815
7.84364 3.94639 3.60129 0.780536 0.624273 -0.414194
8.99357 1.46825 7.79097 -0.536298 -1.764665 -1.848095
6.81666 0.73084 9.94414 1.091878 -0.424851 -1.374951
9.58996 1.99566 12.96712 1.151296 1.089844 1.717536
10.39879 4.24716 10.83486 2.052247 -0.514425 1.733132
9.27198 1.45844 16.02265 1.693133 -0.392142 -1.387088
7.20240 6.55557 1.67879 0.595116 1.896214 -2.403103
9.63416 7.62027 4.69059 0.044861 1.858887 1.368402
6.99292 8.97369 0.46146 -0.543266 -1.380893 1.248800
9.74322 10.33013 5.71468 0.249189 0.942129 -2.300765
10.36231 9.74500 2.60759 0.828578 -0.445177 1.915745
7.70229 9.60312 3.56789 0.734313 -0.466669 2.866436
8.99690 6.98947 7.78618 -1.583860 0.029655 -1.415145
6.23541 6.83869 6.76244 0.021026 1.250619 2.814597
6.89328 6.32674 9.84780 -0.412269 0.777017 -1.982307
9.61392 7.61880 12.97171 0.306662 1.474481 2.000598
6.98354 9.00077 8.84327 -0.393722 -0.649977 2.033477
9.75550 10.39369 14.03785 -0.177840 0.127665 -2.443232
7.60467 9.63333 11.92413 -0.000182 -0.246999 -0.893646
8.97404 6.99395 16.08634 0.546182 0.401284 -2.474947
6.33713 6.87640 15.06046 7.065157 0.469897 5.286408
9.58126 13.19284 4.59396 0.808363 1.110136 0.707487
7.01202 14.66706 0.55100 -0.778021 0.694365 0.580850
9.75776 15.91706 5.71772 -0.099435 0.360358 -1.486614
6.19441 12.40838 6.63760 -2.613053 -1.259483 0.328950
6.85522 11.69335 10.01057 -0.755240 -3.399596 -0.706357
9.58606 13.21354 12.86569 0.888269 1.966366 0.089013
9.75805 15.90782 14.01943 1.253817 0.766775 -1.573092
10.37897 15.29552 10.92463 -0.813531 -0.079301 1.204860
7.70213 15.11357 12.11723 2.493870 1.167677 -0.540544
6.14391 12.30800 14.91781 -2.123398 0.851566 0.909630
12.41391 0.63009 1.53016 -1.123435 1.262845 4.452095
15.12744 1.85834 4.66334 1.010429 0.509924 3.021938
11.70103 1.32922 6.82464 1.174979 0.351206 -1.598743
12.37867 0.70267 9.87854 -0.235665 -0.736109 -2.231518
15.18322 2.06123 12.99608 -0.008880 -0.291396 1.603821
12.52826 3.47416 8.82729 -0.250530 -0.979328 1.825714
15.96809 4.24077 10.84636 1.561757 -0.384792 0.239227
13.08177 4.10457 11.93676 0.026952 -0.162109 -2.586480
14.58489 1.45225 16.06533 -0.473492 -0.123067 -1.767435
11.67369 1.31602 15.07770 -1.718287 0.113251 -3.621080
12.52131 8.99867 0.49102 -0.188472 -1.348106 1.210468
15.89771 9.77545 2.57709 0.281844 -0.401351 1.602776
13.15235 9.63921 3.64802 1.494108 -0.413351 -1.509853
14.49195 6.96286 7.75721 0.975960 -0.268613 1.437163
11.73768 6.86796 6.71540 -0.830113 0.040971 1.916670
12.39241 6.21396 9.86539 0.135036 -1.388450 -1.698899
15.17246 7.67467 12.84183 0.933114 1.859955 1.168592
15.28120 10.41970 14.06018 0.372292 1.641298 -0.478723
15.95101 9.76672 10.81000 0.734344 -1.257844 2.341071
14.48493 6.98264 16.25346 -3.063499 0.997309 -1.450307
11.78908 6.84960 15.03786 -1.018464 1.389168 1.380912
15.15596 13.14832 4.64942 -0.603522 1.271737 0.738745
12.52797 14.54348 0.53249 0.547880 0.643571 1.805367
15.93443 15.29937 2.58892 0.694505 -1.166903 1.409689
13.15004 15.15049 3.64136 1.544585 -0.124619 -1.909560
14.52012 12.52461 7.78686 -1.330213 -0.011576 -1.799640
11.77570 12.39858 6.76415 0.232761 -0.082605 0.998789
12.38928 11.94445 9.83420 0.094736 -0.712299 -3.028562
15.12579 13.07600 12.97842 0.785737 0.440437 2.088066
12.55834 14.45567 8.73649 -0.588853 -1.000720 0.352966
15.27798 15.94160 14.03188 0.597177 1.614508 -0.460396
15.92293 15.30197 10.84160 2.662230 0.229791 1.263005
14.51972 12.51151 16.00854 2.022038 1.339045 0.943718
11.77437 12.41769 15.04777 0.747705 -3.353899 -3.345334
1.46233 4.19916 0.01315 -0.559898 -2.425722 -1.009183
4.59931 4.43010 6.10275 0.275406 0.178273 0.795145
4.05297 2.10116 12.83414 3.214340 0.061945 -1.713736
4.24625 4.76533 14.17377 -0.154839 -3.284565 -4.709482
3.31841 0.98211 16.18419 -1.380714 0.815996 2.069216
4.72192 9.77331 2.64324 0.520143 -0.370073 0.691132
4.49500 6.74875 14.75706 -0.001957 -0.769054 0.043161
1.16810 9.17555 8.46266 -0.601890 -0.438388 -3.381715
1.23878 6.39211 14.73696 1.414156 -0.394243 -2.285229
1.29151 12.22548 1.87795 0.867832 0.117195 1.584945
4.05607 13.14400 4.70500 0.524051 2.004354 1.101321
0.72112 12.43339 6.67965 -1.671253 0.035656 -0.038753
0.45683 12.28859 10.24585 -0.162784 2.345829 2.818614
1.61819 14.89726 8.51911 0.081483 -0.802481 1.472413
2.97828 16.07757 13.90047 0.709517 0.518904 0.793128
4.34272 15.65737 10.61544 1.213911 1.987587 -1.209395
6.30858 5.21528 2.68555 0.868091 1.388033 -0.812737
9.48954 3.85679 4.20579 -4.554374 0.803102 -2.538751
5.95247 3.47119 0.37514 -0.530655 -1.210316 0.170614
6.13864 1.29383 6.61214 -0.565693 -0.029570 0.996762
7.74036 3.86532 8.68188 1.523352 -1.360627 -1.103082
9.76129 4.91389 14.22596 -0.805428 -0.535785 -2.588760
7.16638 4.11523 12.28048 0.749465 -0.374557 0.437673
7.31290 0.54793 14.49716 -3.268922 -2.194677 -0.933436
9.88357 9.81444 10.67061 0.560347 -1.616200 -1.614691
6.94847 12.10520 1.93699 -0.600624 -0.133862 1.469204
10.38488 15.28906 2.58545 1.017665 0.310077 0.385365
7.60176 15.15817 3.72154 0.674703 1.194530 -2.529905
9.45995 12.54886 8.06728 0.319488 0.213537 1.575157
7.21218 14.94076 8.25706 0.931198 -1.631775 -1.966676
9.16830 11.97932 16.50017 2.723704 -2.185035 2.399830
12.64707 3.72229 0.10109 -0.822353 -3.330801 -0.425297
15.38185 4.82607 5.83369 -1.183742 1.628048 1.892760
15.69216 4.22712 2.17858 -0.847513 0.081171 -3.203575
12.44249 4.70978 4.17889 -0.801709 0.868453 0.581564
14.53131 1.47645 7.76973 -1.007186 2.095940 -0.710259
15.33248 4.47137 14.31473 0.155757 -1.143284 -1.352567
12.37046 6.22083 1.61883 1.621162 0.170805 -3.276781
15.21039 7.60326 4.66629 0.639477 0.444526 0.095998
15.26069 10.36253 5.82598 -2.197759 1.310897 -2.951658
12.52912 8.87880 8.81084 0.885319 0.550441 1.074643
13.02248 8.99806 12.26313 0.499103 -0.964361 0.541437
12.35069 12.00489 1.63848 -2.250302 -1.542255 3.006944
15.30695 15.87867 5.79915 -1.652985 0.261348 -1.926969
12.73655 15.44798 12.26078 1.313230 -1.305565 1.893014
4.85996 2.89496 13.27825 -0.240354 -0.698992 0.856642
3.55916 3.94353 14.39589 -0.976155 -0.353517 1.093354
5.05131 8.78178 3.11700 0.971171 -0.106526 -0.369108
4.81847 13.83220 5.32172 -1.067189 -0.557934 -0.139856
0.06281 12.66473 7.57410 -0.287030 -0.492033 0.525249
2.09413 14.28107 9.39855 -0.440792 0.858865 -0.156024
6.16869 5.84001 3.56903 0.124552 -0.227270 0.407107
9.30048 3.04805 3.34810 -0.762159 0.129447 0.105462
5.61929 2.00579 7.35941 0.218089 -0.513321 0.341864
8.94155 5.42911 13.64337 -0.744728 -0.744770 -0.256024
10.82665 14.30013 2.88573 0.374054 -0.415673 0.175059
8.18846 16.02413 3.26363 -0.684705 0.832019 0.321009
13.02256 3.48454 15.64688 -0.313665 1.202949 0.503021
14.35229 5.18741 5.47905 0.713555 -0.471874 -0.464909
14.10291 0.64413 7.18158 -1.097492 -0.266909 -0.412556
13.37820 5.68827 1.48984 -0.012077 0.715537 0.088901
14.30966 7.93404 5.23801 -0.255385 0.216575 0.430161
14.31053 10.98472 5.51608 -0.534938 -1.355507 0.351021
12.21322 8.29750 9.74379 0.605585 0.054819 0.507561
14.27484 16.34008 5.66713 -0.322733 -1.041430 0.276637
3.25320 2.06263 13.48600 -2.476268 0.047150 1.881031
3.67981 5.51455 13.62809 -0.803945 0.104964 0.582562
5.20447 10.63604 3.18544 -0.026347 -0.256828 0.400712
2.98735 13.40703 5.05130 0.533483 -0.179513 0.223466
0.54420 11.35171 6.44267 1.095472 0.037548 0.731377
0.54089 15.33157 8.66156 0.646219 -1.353590 -0.687452
5.66384 5.50295 1.87438 0.413073 -0.121928 -0.375648
8.94647 3.57806 5.17476 -0.082671 0.534722 -0.380980
6.03336 0.22246 7.01166 -0.708641 0.351824 -0.110861
9.20384 4.03273 14.69555 0.651950 1.583020 0.685519
10.83065 16.07613 3.24998 0.222177 0.236398 0.680460
6.74568 15.65108 4.20070 0.468575 0.196797 1.527625
13.31418 3.24893 0.84459 1.386460 0.371700 -0.054440
16.13715 5.11797 5.08569 0.519034 0.961796 -0.500152
14.23045 2.52593 7.27083 0.204495 -1.363806 0.104317
12.65893 7.09483 2.19466 -0.479833 -0.122689 1.404030
16.15180 8.02805 5.18292 -0.455563 0.816666 -0.388340
14.86158 9.48461 6.43266 0.278607 1.285967 0.363271
13.58031 9.37630 9.04291 -0.863570 -1.526702 -0.484169
15.18891 14.96612 6.46648 0.312312 1.431580 0.053268
2.56073 5.10286 3.41679 0.093104 -0.041060 0.477446
2.38862 5.08845 11.42670 0.017877 0.677612 -0.195162
0.52295 8.59302 0.87455 -0.347213 -0.733399 -0.582932
4.87014 7.95141 13.40115 3.565771 0.272217 2.771737
5.32369 14.32898 2.97650 -0.182512 -0.266113 -0.108251
8.17174 10.38164 3.00762 0.137892 -0.394815 -0.298026
11.50969 0.30067 1.07165 0.140748 0.398413 -0.562809
11.29421 2.26717 7.16194 -0.358795 0.058620 0.167933
11.40442 0.33780 15.40058 1.069868 -0.106642 0.693890
14.14103 5.98945 7.31864 -0.733775 -0.905137 0.493414
14.05875 11.55222 15.70690 -0.807077 -0.637141 0.599167
11.39030 13.30844 15.70209 -0.025068 1.127801 1.375770
2.14613 3.30625 2.85588 -1.076099 -1.023550 -2.823031
2.35570 3.34638 11.16695 -0.076769 -0.917944 -0.650822
2.24904 8.75084 1.21627 0.585556 0.012652 -0.149650
3.33936 8.03248 13.47538 -1.489130 -0.494815 1.945309
5.24146 16.05533 3.36183 -0.373550 1.090479 1.322963
7.92953 8.64501 3.20314 0.068047 -0.588289 -0.457662
13.21299 0.06574 1.15141 0.796620 -0.693876 -0.790098
11.35677 0.55633 7.40766 -0.419802 -0.572816 0.690696
11.22392 2.02373 15.80504 -0.072159 0.213812 0.388854
14.11478 7.81228 7.11125 0.018400 1.074117 -0.529536
14.23259 13.30747 15.35136 -0.033307 0.464139 -0.267618
11.54205 11.52126 15.57261 0.547886 0.367139 -0.560025
0.39386 4.30371 0.44557 1.258964 -0.377603 -1.254511
3.52604 4.53430 5.83810 0.172950 -0.107764 0.647409
2.73681 0.10368 15.99598 -0.476723 -0.596651 0.219624
5.14357 6.49722 13.92209 -0.090894 -0.784993 -0.206449
1.81164 8.50885 9.07096 0.288512 0.164221 -0.310050
0.61951 6.22414 15.62443 -0.656592 -0.349822 -0.158018
0.88878 11.82341 2.78128 -0.476474 -0.087643 1.447552
0.51019 11.66303 9.40374 -0.087976 -0.935672 -1.254940
2.16476 0.16194 13.71712 -0.255910 0.281536 0.037400
4.90587 15.86520 11.56816 0.068948 0.257077 -0.979159
6.34941 3.18472 1.37421 -0.373840 0.259378 -0.431819
7.83014 3.47265 9.75612 0.171401 -0.360251 -1.709438
6.87981 5.18710 12.22245 0.054275 -0.103984 0.657333
6.90827 0.09258 15.45966 0.232859 0.221549 -0.961521
10.61376 8.92255 10.72228 0.361996 -0.318521 0.486121
7.64130 11.60278 1.25935 -0.292399 -0.566826 0.393850
8.78309 12.51318 7.16016 -0.094524 0.045055 0.457524
6.96267 14.29849 9.13386 -0.160174 -0.236696 -0.980306
8.69238 12.35689 15.63862 -0.291922 0.367098 -1.207467
16.13811 4.95894 2.93252 -0.705226 0.176645 -0.339515
12.28022 3.63805 4.10332 -0.049197 -0.187224 0.192687
15.27324 5.15878 13.35327 0.305157 -0.533354 1.284820
13.50361 8.21705 11.69320 0.004350 -0.534149 -0.125166
12.94185 11.16298 0.89801 1.388516 -0.251364 -2.976977
13.12991 16.18003 11.52928 0.471301 0.357254 0.660065
1.36117 3.84129 15.59529 -0.011784 0.048397 -0.433032
4.82722 5.09256 6.96914 0.016608 -0.476856 -0.231626
2.94809 1.78969 15.54255 0.265027 0.131768 -0.149923
3.42953 6.77427 14.42943 0.541504 -0.537512 0.439439
0.82161 8.58692 7.53514 0.320862 1.147349 0.620559
0.57014 6.34205 13.86028 0.284864 0.195495 -0.075348
1.08751 11.56480 0.99652 0.049929 -0.337738 0.261137
1.50203 12.47442 10.69011 -1.383553 -0.464267 -0.403346
3.58729 16.02457 12.98384 -0.036925 1.014900 0.603659
3.27036 15.79906 10.77498 0.561448 0.386661 -0.290955
6.62246 4.14457 16.51723 0.936255 0.666269 -0.886048
7.75692 4.96402 8.77294 0.532463 -0.563173 -0.562584
7.80788 3.86872 11.37349 0.311604 -0.125512 1.367701
7.09810 1.57818 14.39356 0.267084 1.593613 0.117654
10.74390 10.39809 11.36057 2.115180 0.545128 1.159265
5.88481 11.92133 1.63134 0.506091 0.409533 0.210322
8.84302 12.83048 8.95572 0.626775 -0.164528 -0.035814
7.20883 14.32922 7.33914 -0.248570 0.647023 -0.486896
8.83175 12.44685 0.77601 0.309336 0.680538 1.377013
15.56658 4.78672 1.14946 0.130159 -0.597155 0.814019
12.27611 5.02744 5.21868 0.019069 0.140197 0.183767
15.49279 5.09405 15.15813 0.496209 0.320983 1.497077
13.35393 9.95033 11.85793 0.162975 0.859509 0.171891
11.66732 11.98046 2.62494 -0.636512 1.915599 0.620992
13.21943 15.68272 13.25727 -0.447805 -0.109040 -0.411782
2.05901 3.43075 0.58615 -0.500445 0.576829 -0.896173
5.23321 4.72604 5.24234 0.324898 0.210077 0.399265
4.36777 0.74689 16.01893 0.411697 -0.220789 0.634906
4.64162 5.98844 15.58807 0.021589 -0.056438 -0.984495
0.25408 9.44698 8.97889 -0.913491 -0.301761 -0.526908
2.01734 5.58275 14.65189 -0.505756 0.696692 -0.032887
2.41379 12.39789 2.03249 -1.365036 -0.259358 -0.295968
0.03690 13.32015 9.97735 0.222537 -1.290543 0.135650
3.68600 16.40809 14.69574 -0.386895 -0.814983 -1.122006
4.57397 14.66745 10.23341 0.307495 -0.307230 -0.296838
5.81716 2.53783 16.37615 -0.015991 0.643791 -0.012445
6.77677 3.52654 8.10116 1.590803 0.417766 1.072666
7.70404 3.95745 13.24164 -0.285670 0.046172 -0.088359
6.89109 0.00517 13.58829 0.363738 0.203819 0.906218
9.91077 9.40419 9.56801 -2.055549 -0.180720 -0.442967
7.08828 11.73854 2.99490 -0.155892 0.710964 -0.223039
9.93933 11.53478 8.20622 -0.603503 0.901670 -0.006346
6.53304 15.76680 8.16952 -0.917494 0.216036 -0.112212
10.28751 12.20364 16.53761 -1.084866 -0.245924 0.474374
16.40386 3.28500 2.03916 -1.454734 0.782946 0.260335
13.43629 4.95959 3.84210 0.517796 0.248441 -0.061947
14.30186 4.03292 14.41784 0.848321 0.209454 0.103393
11.96905 8.84906 12.15916 -1.359248 0.066896 0.172478
11.40586 11.43456 1.21362 0.354532 0.373498 -0.072961
11.65758 15.52683 12.36069 0.249747 0.267062 0.265605
1.98149 5.11625 0.04548 1.012004 0.614286 -0.353753
4.86682 3.39613 6.34912 -0.120708 0.286759 0.129066
3.16124 1.25766 0.62476 0.491142 0.330909 0.224407
4.74174 7.70883 15.11756 -0.137388 1.698359 0.188427
1.67622 10.11149 8.12439 0.263599 -0.457670 0.326908
1.79968 7.40639 14.78877 -1.051845 -1.132560 -0.772711
0.73655 13.15596 1.70067 -0.072292 -0.384430 0.386716
16.37736 11.80870 10.95828 0.041844 0.632966 0.153507
2.53645 15.13206 14.18865 -0.214254 -0.565102 0.266901
4.63601 16.42653 9.90369 -0.069127 0.446587 -0.685167
4.96849 3.93528 0.43384 -0.146870 0.077040 0.067819
8.69129 3.48577 8.18145 -0.947057 0.709822 -0.005761
6.30165 3.43881 12.27681 0.303021 0.118274 0.089919
8.31889 0.34166 14.48447 1.448803 -1.031102 -0.239804
9.99084 10.86119 10.26405 -1.247676 0.270503 0.480408
7.26403 13.16668 1.97610 -0.416363 -0.092313 0.423873
10.22163 13.33653 7.89987 -0.422733 -0.187803 0.315790
8.23461 15.28780 8.36389 0.660715 0.217328 0.192590
9.02587 10.87730 16.58919 -0.105682 0.327428 -0.252546
14.63549 3.87028 2.50844 0.206549 0.483775 -0.947672
11.66202 5.30682 3.57696 0.916388 -0.398901 1.535803
16.15699 3.67671 14.15215 -1.112857 1.277814 0.537553
13.27952 8.91595 13.29995 -0.301225 -0.338242 1.036161
13.15357 11.70296 2.36231 0.997086 0.474294 -0.239221
13.01302 14.36560 11.96322 -0.307148 1.224952 0.451564
-----------------------------------------------------------------------------------
total drift: -0.006360 0.030764 0.024686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1960.6019108862 eV
energy without entropy= -1960.4519626607 energy(sigma->0) = -1960.55192814
d Force = 0.1057759E+02[ 0.434E+01, 0.168E+02] d Energy = 0.1033970E+02 0.238E+00
d Force = 0.2797026E+03[ 0.260E+03, 0.299E+03] d Ewald = 0.2794772E+03 0.225E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 732216106 0 0
maximum distance moved by ions : 0.18E-01
Prediction of Wavefunctions ALPHA= 1.015 BETA= 0.000
Iteration 3( 1) number of electron 1231.9999735 magnetization
Iteration 3( 2) number of electron 1231.9999734 magnetization
Iteration 3( 3) number of electron 1231.9999739 magnetization
Iteration 3( 4) number of electron 1231.9999729 magnetization
Iteration 3( 5) number of electron 1231.9999736 magnetization
Iteration 3( 6) number of electron 1231.9999733 magnetization
Iteration 3( 7) number of electron 1231.9999733 magnetization
Iteration 3( 8) number of electron 1231.9999735 magnetization
Iteration 3( 9) number of electron 1231.9999733 magnetization
Iteration 3( 10) number of electron 1231.9999733 magnetization
Iteration 3( 11) number of electron 1231.9999734 magnetization
Iteration 3( 12) number of electron 1231.9999734 magnetization
Iteration 3( 13) number of electron 1231.9999734 magnetization
Iteration 3( 14) number of electron 1231.9999734 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -174.9063093 -224.5773566 -236.6449022 11.4431502 17.2705890 0.9633581
in kB -61.1515065 -78.5177147 -82.7368226 4.0008041 6.0382186 0.3368135
external PRESSURE = -74.1353479 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 8.11 kB
total pressure = -66.02 kB
Total+kin. -53.725 -71.007 -73.336 4.674 7.389 0.448
energy-cutoff : 400.00
volume of cell : 4582.57
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.84391 1.44051 0.30005 -0.651066 -0.404815 0.775582
4.27628 1.11934 6.17036 -1.100265 -1.728867 -0.887966
1.22534 4.60825 2.20758 0.708980 0.625679 -0.729266
3.94970 3.67207 3.90175 1.569621 -2.566340 -1.666503
1.63396 1.63748 8.29498 0.773978 -0.108640 0.104428
5.05818 1.48063 14.37076 -0.282222 0.332439 -1.652634
1.03060 4.40235 10.30079 -3.362186 0.668705 -4.323238
3.85072 3.92791 12.33439 3.720153 -0.369115 1.227591
1.74738 7.21161 0.14232 3.661777 -2.864803 0.702385
4.38749 7.17980 6.33812 1.237480 0.419820 0.299054
1.05548 9.66361 2.29897 -0.586012 1.643271 5.399964
3.80492 9.38818 4.25311 -2.485489 0.089528 1.219020
1.76525 6.62402 8.21455 0.632666 -0.646411 -0.600851
1.16984 9.75996 10.61294 0.711355 1.099950 3.265573
3.91751 9.57081 12.38483 -0.315814 2.394826 -0.138367
1.71854 12.88480 16.30718 0.829642 0.770646 -1.765409
4.43936 12.10763 6.27037 1.230293 -1.661670 0.136766
1.11716 15.42439 2.08527 -0.384020 0.802784 1.159768
3.80354 15.04375 4.18125 -3.972032 1.416243 2.760847
1.85445 12.72794 8.13390 2.506836 1.322751 -1.323462
4.41331 12.14015 14.59205 0.821751 -2.060310 -1.223857
1.08266 15.56106 10.46571 -0.967924 1.488237 -0.603089
3.68637 14.40770 12.30428 -0.407670 -3.238610 0.975486
7.67413 1.49981 0.39044 0.244205 0.267830 1.569801
9.87886 1.12311 6.17173 -4.750626 -0.634206 -3.579293
7.20366 1.16407 8.24977 2.514348 0.938898 0.584072
9.92205 1.11066 14.45766 -2.828700 -0.963896 -2.603878
6.29423 4.66023 10.28135 -2.955086 1.670379 -1.007754
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15.25370 5.20759 13.35275 0.427567 -0.983792 1.687391
13.44598 8.22340 11.66352 0.121669 -0.350748 0.140416
13.10169 11.07413 0.65747 0.878929 0.288568 -2.715334
13.17734 16.24632 11.59964 -0.043674 -0.400930 0.807453
1.36401 3.81773 15.57052 0.099060 0.214647 0.032410
4.83153 5.09696 6.98032 -0.037207 -0.528354 -0.439417
2.93750 1.78976 15.54288 0.540433 -0.076075 -0.053431
3.43749 6.76229 14.42171 0.507106 -0.382255 0.512570
0.74724 8.61836 7.53962 0.719741 1.036581 0.697374
0.56954 6.33373 13.83317 0.496491 0.241534 -0.020553
1.05397 11.55311 0.99272 0.357221 0.115027 0.944261
1.49988 12.47671 10.69568 -1.432105 -0.629663 -0.327819
3.58977 16.12470 12.98911 -0.381342 0.301863 0.297324
3.29570 15.86059 10.74142 0.093352 0.096914 -0.031962
6.66157 4.16820 16.49035 0.264929 -0.046413 -0.406006
7.78021 4.93561 8.80633 0.453616 -0.181534 -0.667833
7.84739 3.82854 11.39425 0.023453 0.105134 1.640000
7.13768 1.60319 14.34344 0.515191 0.337959 0.332571
10.92270 10.53835 11.45766 2.404405 0.141220 0.755765
5.85987 11.88097 1.66084 0.891314 0.712701 0.240730
8.87368 12.90630 8.96522 0.721982 -0.389377 -0.274897
7.25446 14.33879 7.30309 -0.407287 0.689179 -0.182487
8.92947 12.47267 0.83258 -0.159233 0.235413 0.521396
15.56568 4.78909 1.10359 0.293753 -0.843227 1.293359
12.25472 5.05791 5.23053 0.393700 -0.149722 -0.200628
15.43311 5.11879 15.21144 0.490034 -0.457469 0.608704
13.38744 9.98246 11.90745 -0.247028 0.125117 0.415204
11.54197 12.10557 2.72271 0.910062 1.434084 -1.353717
13.22326 15.67224 13.29273 -0.607833 -0.305179 -0.626148
2.07686 3.42685 0.54851 -0.529921 0.439670 -0.584951
5.27430 4.71665 5.25654 -0.134399 0.162798 0.626130
4.38689 0.69771 16.06361 -0.304789 0.110382 0.427085
4.66250 5.98044 15.59609 -0.160802 0.573191 -1.375072
0.20857 9.41798 8.97021 -0.250995 -0.378628 -0.430341
2.02393 5.59998 14.64819 -0.616216 0.635126 -0.003975
2.41534 12.40789 2.05435 -1.372010 -0.159573 -0.427148
0.05657 13.32932 9.98711 0.214000 -1.368294 -0.004343
3.71922 16.32318 14.64200 -0.296246 -0.193316 -0.103212
4.60153 14.65358 10.23083 0.081064 0.340315 -0.124623
5.78936 2.55206 16.34837 0.233131 0.750397 0.098459
6.75068 3.53099 8.10396 1.938433 0.374812 1.233691
7.67543 3.96819 13.30245 -0.291635 0.000242 -0.533831
6.92826 16.58695 13.56652 0.058429 0.371788 1.066905
9.81910 9.29292 9.49173 -2.094600 0.722457 1.520583
7.09767 11.80551 3.04144 -0.269529 0.341338 -0.735824
9.89633 11.52901 8.19590 -0.510396 1.019790 0.091727
6.49278 15.74761 8.15171 -0.380723 -0.212232 0.002518
10.30594 12.19241 0.04824 -0.933577 -0.197842 -0.535287
16.39840 3.22348 2.06061 -1.645470 1.413382 0.259824
13.44541 4.97405 3.82415 0.057077 0.212170 0.105713
14.27187 4.08317 14.39754 1.031481 -0.060012 0.108512
11.91967 8.84573 12.17863 -0.399842 0.439462 0.150178
11.35364 11.39274 1.17515 1.891367 0.591136 0.877462
11.67694 15.50626 12.38713 0.015290 0.297726 0.173048
2.03226 5.10345 0.02041 0.614971 0.350968 -0.408068
4.91065 3.40231 6.35986 -0.283992 0.211591 0.155247
3.16941 1.25836 0.63860 0.449811 0.323948 -0.000673
4.70072 7.76095 15.10171 -0.070555 0.705961 0.087186
1.63841 10.14151 8.11282 0.158449 -0.803678 0.511286
1.80393 7.41740 14.76634 -1.295964 -1.263660 -0.609144
0.67127 13.12095 1.72522 0.224200 -0.174723 0.215732
16.32254 11.84022 10.95176 0.303439 0.621764 0.237842
2.50618 15.10720 14.18998 0.147836 -0.214039 -0.130407
4.60670 16.45167 9.86342 0.034409 -0.105588 -0.419275
4.97462 3.94654 0.38201 0.091186 0.115809 0.293462
8.70599 3.47818 8.18697 -1.140568 0.765895 -0.255729
6.32801 3.44899 12.30477 -0.034047 0.142446 -0.001246
8.30720 0.21761 14.48564 0.944882 -0.588822 -0.158888
9.93999 10.93554 10.36738 -0.840177 -1.815489 0.413015
7.28719 13.17535 2.04028 -0.780208 -0.285157 -0.026759
10.23280 13.34668 7.86569 -0.365760 -0.295458 0.341951
8.24877 15.25664 8.37530 -0.094426 0.198368 0.200922
9.00811 10.87960 16.59209 -0.151151 0.523198 -0.253719
14.55334 3.86612 2.45038 0.862126 0.499521 -0.911370
11.63794 5.34245 3.65557 1.142088 -0.856070 0.969453
16.17082 3.70523 14.14764 -1.208287 1.161771 0.629728
13.23081 8.84701 13.34116 -0.244343 -0.140515 0.244292
13.21285 11.74118 2.39198 -0.740888 0.240540 -1.379012
13.04618 14.35489 11.96279 -0.340282 1.552670 0.472818
-----------------------------------------------------------------------------------
total drift: 0.016914 -0.023638 0.036865
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1975.2453136423 eV
energy without entropy= -1975.1389092562 energy(sigma->0) = -1975.20984551
d Force = 0.1459946E+02[ 0.103E+02, 0.189E+02] d Energy = 0.1464340E+02-0.439E-01
d Force = 0.2996193E+03[ 0.280E+03, 0.320E+03] d Ewald = 0.2995838E+03 0.355E-01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 732216106 0 0
maximum distance moved by ions : 0.25E-01
Prediction of Wavefunctions ALPHA= 1.747 BETA=-0.941
Iteration 4( 1) number of electron 1232.0000156 magnetization
Iteration 4( 2) number of electron 1232.0000171 magnetization
Iteration 4( 3) number of electron 1232.0000156 magnetization
Iteration 4( 4) number of electron 1232.0000167 magnetization
Iteration 4( 5) number of electron 1232.0000160 magnetization
Iteration 4( 6) number of electron 1232.0000162 magnetization
Iteration 4( 7) number of electron 1232.0000163 magnetization
Iteration 4( 8) number of electron 1232.0000163 magnetization
Iteration 4( 9) number of electron 1232.0000163 magnetization
Iteration 4( 10) number of electron 1232.0000163 magnetization
Iteration 4( 11) number of electron 1232.0000163 magnetization
Iteration 4( 12) number of electron 1232.0000163 magnetization
Iteration 4( 13) number of electron 1232.0000163 magnetization
Iteration 4( 14) number of electron 1232.0000163 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -207.5993880 -232.7709223 -268.3896138 11.4180544 10.9723024 7.3279525
in kB -72.5818033 -81.3823849 -93.8355471 3.9920300 3.8361842 2.5620307
external PRESSURE = -82.5999117 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 12.22 kB
total pressure = -70.38 kB
Total+kin. -62.205 -70.762 -78.181 5.074 5.735 2.617
energy-cutoff : 400.00
volume of cell : 4582.57
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.85034 1.44942 0.29920 -0.562068 -0.601779 0.845888
4.25885 1.11148 6.16175 -0.780309 -1.595712 -0.775683
1.22140 4.61407 2.19689 1.379539 -0.254523 0.248205
3.96941 3.65615 3.88808 0.019940 -2.970610 -0.779739
1.63413 1.63865 8.28808 0.995570 -0.204068 0.366821
5.07129 1.47577 14.36061 -0.396402 -0.015465 -1.368300
1.00469 4.40079 10.27973 -2.059890 0.399204 -3.215169
3.85620 3.93741 12.34039 2.636063 -0.839345 0.974147
1.75998 7.19023 0.14084 1.918338 -1.947928 1.332661
4.38767 7.18809 6.34675 1.186125 0.380182 0.291988
1.04291 9.67502 2.33665 -0.130317 1.220268 3.978126
3.79822 9.37344 4.26012 -2.130615 0.152537 0.855682
1.77368 6.61866 8.22254 0.215579 -0.531528 -0.815276
1.17042 9.75968 10.60899 1.072732 0.958518 3.290131
3.92105 9.59597 12.38149 -0.216622 0.600928 0.807843
1.72301 12.89112 16.30469 0.665745 0.575043 -1.584906
4.44347 12.09901 6.27069 1.265485 -1.620090 -0.246586
1.11168 15.42750 2.08760 -0.300317 0.345316 0.913471
3.78458 15.05456 4.19643 -1.941926 2.320943 1.296042
1.86060 12.74180 8.12370 2.268806 1.302654 -1.201571
4.41984 12.12483 14.58663 0.367210 -2.219192 -1.232619
1.07157 15.56139 10.46195 -0.959371 1.530434 -0.725657
3.67350 14.39201 12.31144 -0.250745 -2.499628 0.914910
7.67779 1.51627 0.39680 0.242470 -0.046989 1.655266
9.85900 1.12100 6.15425 -4.109420 -0.678875 -3.214364
7.22184 1.16774 8.26469 2.252778 0.601011 0.212272
9.91092 1.11169 14.45127 -1.878741 -1.062614 -2.073617
6.28583 4.66194 10.28021 -2.549842 1.616537 -0.762893
10.03392 3.74810 12.52584 0.736782 -0.227175 -0.377963
7.19702 7.19260 16.57199 1.128677 0.559070 -0.366435
9.94142 6.67503 6.22688 0.253083 -1.535565 0.420363
6.55566 9.50572 2.03694 -2.307540 -0.896796 -5.911236
9.52631 9.40770 4.19460 3.593557 -1.721047 2.967457
7.17922 7.18174 8.28349 0.825110 1.508760 0.346900
9.95118 6.81467 14.60814 0.282816 -0.113587 1.542413
6.67104 9.92859 10.41319 -0.172846 0.000309 0.830939
9.29256 9.40941 12.62185 -1.671937 -0.358496 -1.006418
6.95284 13.03858 16.25765 -1.704372 0.932500 -1.263076
10.14045 12.10994 5.85717 1.697876 -0.741979 -1.043393
6.65091 15.49130 1.99381 1.316924 1.161112 -0.997140
9.44418 14.93328 4.27367 -1.609252 -0.327394 0.682738
6.78505 12.30234 8.32253 -1.052597 -1.566273 0.332511
10.04834 12.23248 14.22433 -1.295772 -0.399153 -3.650902
7.14535 15.69647 10.54334 0.050093 0.321520 2.117309
9.45423 14.98548 12.47221 -0.407619 -1.461285 -0.690338
12.87641 1.49718 16.49001 3.059326 2.514738 -0.596279
15.67123 1.19887 6.25483 1.634241 -2.341719 -0.615163
11.84563 4.41497 1.89376 -1.086571 -0.208373 0.102797
15.34557 3.58474 4.38578 0.273165 -2.939686 2.367592
12.73792 1.67153 8.43541 2.672426 2.216872 5.104870
15.48820 1.13004 14.52608 1.400858 -1.219383 -1.663569
12.19737 4.41073 10.39764 -0.541343 0.703138 -1.029935
14.88467 3.71785 12.10648 -0.577587 -1.503916 -0.882644
12.69291 7.25984 16.51880 -0.027695 0.222003 0.615017
15.61774 6.68031 6.31261 1.251231 -1.735760 0.273426
12.18732 9.68879 2.16761 -0.647657 -1.146043 -0.446840
14.96572 9.41879 3.99989 -0.613300 0.274881 0.671332
12.63471 7.07051 8.26796 -1.329844 -1.204721 -1.301683
15.14891 7.11153 14.57087 -0.306207 1.756701 0.465310
12.17102 10.19160 10.17577 -1.675478 3.563271 0.784866
15.38897 9.46842 12.47592 0.060999 -1.179904 0.401152
12.74893 12.82614 0.03052 -2.449043 2.349514 1.303803
15.45382 12.31276 6.20340 -0.765857 -0.418810 -1.258668
12.28348 15.36072 2.07556 0.577920 -2.571173 1.630012
14.98036 14.90932 4.03433 0.501455 -0.988766 0.350117
12.71562 12.70267 8.26369 1.093278 1.609806 -1.017325
15.58480 12.14838 14.41112 2.911685 -1.445577 -2.785093
12.06673 15.50362 10.10743 -1.063958 -0.128995 -1.595768
15.39975 14.89578 12.53010 0.281150 0.205946 0.367624
1.33407 0.46024 1.85009 -0.992372 -0.754998 -2.098070
4.13165 2.07104 4.67246 -0.777483 0.835469 0.613321
4.78517 4.04143 2.53527 -2.290902 -1.484091 3.323587
2.18851 4.11142 3.78298 3.148037 4.562373 2.040005
3.42117 1.47893 7.79020 -1.817381 -0.057640 -2.067029
0.77521 1.29935 6.75123 -0.988090 0.826377 1.617873
1.32023 0.70386 9.79652 0.064058 -0.146735 -1.062043
1.45797 3.37832 8.82008 -0.403181 -1.089721 0.772659
4.68487 4.22535 10.84974 -1.021735 0.682434 1.613976
2.12634 4.09749 11.93145 0.255557 -1.219895 0.057319
0.63070 1.34026 15.04270 -2.813308 -0.594862 1.084504
1.27817 6.28839 1.58679 0.281305 -0.531541 0.150671
4.09998 7.63344 4.63102 -0.353589 2.444598 0.709367
1.46642 9.12387 0.50601 1.740566 0.375485 -0.904354
4.19809 10.34571 5.68846 -0.282755 0.733258 -0.974419
2.13644 9.64478 3.70139 0.334802 -0.406366 0.658487
3.42484 7.00215 7.87325 -1.673284 -0.294843 -0.483802
0.70061 6.86313 6.70417 -0.961824 -0.405070 1.103032
1.31303 6.17243 9.89278 0.006684 -1.769404 -1.100019
4.10119 7.80318 12.89962 -1.224564 4.930768 -1.697510
4.22320 10.39291 13.99442 -0.136594 0.326583 -1.934564
4.88096 9.71646 10.95876 1.013270 0.199566 1.417501
2.20269 9.57998 12.13773 1.483823 0.041371 -0.225419
3.32425 7.00828 16.29718 -5.153540 1.407199 4.964311
1.37365 14.57994 0.57556 -0.093751 0.936002 1.527298
4.16647 15.96099 5.74682 -1.366626 1.549220 0.134594
4.92889 15.25769 2.66165 2.512367 -4.470458 -3.719697
2.05648 15.14062 3.57552 1.399675 -0.366490 -1.182658
3.68022 12.46181 7.73106 -0.714662 -0.179280 -1.896623
4.12912 12.83925 13.05817 -0.981804 0.877391 1.793266
1.99685 15.13796 11.84431 -2.199480 -0.406031 -2.149682
3.53823 12.48212 16.03208 0.192327 0.076229 -2.449063
0.61621 12.37273 15.00444 -1.852386 0.364797 -0.353602
6.79269 0.59892 1.64290 0.537200 -1.842796 -0.803583
9.66069 1.99477 4.69388 1.128762 -3.685678 3.108675
9.84191 4.90637 5.70826 0.665568 4.935634 1.781853
10.27076 4.24349 2.68103 0.179930 -0.082747 0.051987
7.86434 3.94576 3.61795 2.593937 0.135436 -0.250066
8.98153 1.46559 7.78323 -0.512270 -1.743101 -1.726040
6.83591 0.71546 9.95766 1.152214 0.075540 -1.253452
9.59757 2.01024 12.96002 1.090053 0.846354 1.837365
10.41734 4.24888 10.87099 1.856796 -0.446381 1.453389
9.31149 1.45709 16.00427 1.232319 -0.344338 -1.370454
7.17885 6.56010 1.64556 0.764525 1.894703 -1.904338
9.65624 7.64824 4.74081 0.073021 1.668760 1.072424
6.96822 8.96543 0.47965 -0.416429 -1.392243 0.537276
9.75779 10.35615 5.68703 0.282026 0.658635 -2.289236
10.35486 9.71100 2.64109 1.064277 -0.508334 1.790286
7.71650 9.58812 3.58259 2.062893 -0.750583 2.363335
8.99263 6.99354 7.77322 -1.700794 0.111078 -1.369870
6.21094 6.85717 6.82422 0.290544 1.163107 2.465621
6.86919 6.36648 9.84054 -0.354009 0.286881 -2.193892
9.59871 7.65235 13.01491 0.224750 1.452340 2.163705
6.97567 9.01252 8.90067 -0.379944 -0.791238 1.568375
9.75726 10.40376 14.00660 -0.561429 -0.167693 -2.425307
7.60186 9.64765 11.89893 0.116899 -0.232938 -0.451104
8.94474 7.01830 16.04377 0.951239 0.348726 -1.882455
6.40201 6.90272 15.11775 5.480806 0.437447 4.398322
9.57807 13.22028 4.58272 0.824191 0.621234 0.791179
7.03615 14.71069 0.55425 -0.794823 0.382784 0.537732
9.75789 15.89481 5.69747 -0.127928 0.400101 -1.124780
6.16312 12.40435 6.65308 -2.316377 -1.312753 0.262959
6.84707 11.64800 10.01161 -0.732753 -2.854612 -0.779931
9.60015 13.21259 12.86393 0.656621 2.276231 -0.039941
9.77193 15.90505 14.01581 1.170779 0.865213 -1.667734
10.37368 15.30205 10.96368 -0.989360 -0.094672 1.297325
7.74544 15.15403 12.08476 2.232471 0.978855 0.129247
6.11077 12.30301 14.93573 -1.689976 0.694884 0.629041
12.41931 0.64996 1.57614 -0.488266 -0.551918 2.894797
15.13112 1.86550 4.68054 1.128628 0.451804 3.059755
11.69729 1.32211 6.80889 0.250140 -0.106052 0.165577
12.34552 0.70823 9.83833 -0.110696 -0.529979 -2.111985
15.21885 2.04839 13.01689 -0.084635 -0.543482 1.830997
12.54269 3.47245 8.84926 -0.416872 -1.037980 1.924019
15.99852 4.21925 10.86193 1.616856 -0.228517 -0.376906
13.07610 4.09968 11.90619 -0.304534 -0.067876 -2.576765
14.56025 1.44885 16.02378 -0.292371 -0.131730 -1.673494
11.65207 1.30264 15.01176 -2.518314 0.199656 -2.642632
12.50946 8.98703 0.49081 -0.382206 -1.267051 1.662106
15.92195 9.77657 2.59603 -0.155818 -0.313269 1.681200
13.15497 9.65865 3.59673 1.501604 -0.635372 -1.391839
14.52282 6.98488 7.76650 -0.330640 -0.754532 -0.614380
11.71722 6.89753 6.72032 -1.003585 -0.058676 1.940068
12.39141 6.19127 9.84591 0.054263 -1.288366 -1.669861
15.18592 7.68646 12.86151 0.940189 1.989048 0.867810
15.29260 10.44910 14.01966 0.539078 1.113034 -0.714669
15.97722 9.74792 10.83284 0.585660 -1.135925 2.401224
14.46152 7.00360 16.25188 -3.122430 0.840323 -1.393097
11.79960 6.87047 15.03649 -1.151279 1.264290 1.650541
15.15036 13.14521 4.65980 -0.561521 1.594534 0.538146
12.55385 14.54016 0.57489 1.436534 1.741761 2.613695
15.94689 15.29223 2.61401 0.597790 -1.047228 1.380560
13.16562 15.12788 3.62529 1.703834 -0.062833 -2.059314
14.50451 12.53623 7.75915 -1.273547 0.103181 -1.532143
11.77733 12.40075 6.77331 0.376581 -0.113275 0.854492
12.34859 11.95020 9.78385 0.448153 -1.151469 -2.689571
15.11575 13.07156 12.98932 0.776554 0.374152 2.159246
12.54844 14.42823 8.76075 -0.531367 -0.879230 0.094765
15.28523 15.96353 14.03099 0.600746 1.556025 -0.327934
15.95183 15.29958 10.85330 2.324545 0.334883 1.007723
14.56836 12.53830 16.03324 0.213430 4.189099 -2.214044
11.78772 12.37076 14.99795 1.263994 -3.034787 -2.405842
1.47608 4.18699 16.58742 0.925253 -0.257163 -2.390017
4.60554 4.42063 6.12452 0.662642 0.150982 0.033221
4.06435 2.03869 12.83935 -0.049016 1.216649 1.268822
4.22550 4.71025 14.12663 -2.618315 -4.025136 -3.604980
3.32224 0.98278 16.20023 -1.058806 -0.602635 2.100646
4.74569 9.77729 2.64393 1.054191 -1.050485 1.851718
4.50948 6.75623 14.75442 1.270978 1.042885 0.917076
1.15299 9.17891 8.47075 -1.705858 -0.046734 -2.458911
1.22792 6.40105 14.70179 -0.537968 -0.819196 -1.180716
1.30082 12.23708 1.91880 -2.319586 -1.399882 2.603172
4.05360 13.16004 4.72098 -0.162219 2.952831 1.816466
0.72576 12.42616 6.63466 -2.360120 -0.383899 1.691236
0.44533 12.28960 10.28095 -1.410648 -0.515452 0.051075
1.60370 14.89081 8.51887 -0.491259 -0.997324 1.097990
2.94802 16.05127 13.89605 -0.670644 -0.335590 -0.521666
4.36225 15.67535 10.57914 1.733237 2.209109 -2.308207
6.33330 5.22072 2.67391 1.091214 1.481655 -0.377963
9.40826 3.89069 4.15192 -5.479526 -0.599293 -4.336430
5.98341 3.48786 0.34539 -0.075346 0.694054 -1.453013
6.13099 1.31314 6.60665 -1.212353 -0.359891 2.476560
7.74608 3.82801 8.67306 2.501152 -0.611623 -0.192674
9.79938 4.92666 14.20002 -2.626347 0.266139 -2.824582
7.21092 4.13073 12.31422 0.815609 0.203344 1.132249
7.29069 0.51825 14.48811 0.724403 -0.486644 -1.271635
9.88161 9.76826 10.65627 0.851147 -2.460317 -3.078158
6.91839 12.12316 1.96020 0.296230 0.307233 2.225318
10.39761 15.30130 2.56681 2.606197 -0.125103 1.912207
7.60828 15.15484 3.68815 0.220462 4.039089 -0.889831
9.47470 12.58885 8.06824 -1.274973 1.026559 0.580307
7.19258 14.90060 8.23970 1.392815 0.218332 -2.145080
9.19444 11.98050 16.52283 1.265331 -0.040383 3.499019
12.62489 3.64370 0.08836 1.940832 -3.497851 0.379541
15.38318 4.83108 5.87014 0.131465 1.495340 -0.662017
15.67382 4.21342 2.16039 -1.245311 0.844149 -2.231936
12.45752 4.71082 4.19386 0.225982 0.722763 1.778050
14.51501 1.50651 7.77940 -1.286013 0.766720 -2.423635
15.32754 4.47809 14.33931 -0.865101 2.477544 0.553288
12.36128 6.20780 1.56894 3.135831 0.973020 -0.685798
15.20949 7.60323 4.66768 0.503316 1.382104 1.373329
15.20357 10.35116 5.81459 -4.157564 2.105470 -1.514917
12.50880 8.88583 8.81509 1.188774 -0.197917 2.805328
12.98500 9.00081 12.30487 -0.718050 -0.980370 0.393437
12.32334 11.99023 1.67747 -2.965040 -0.944806 3.172779
15.27421 15.86559 5.75988 -2.616851 0.918590 -1.263017
12.76756 15.43504 12.29133 1.589771 0.651732 1.631583
4.97232 2.86967 13.51425 -0.779340 -0.256366 0.091227
3.37946 3.98530 14.53682 1.159735 0.735271 -0.140750
5.17820 8.72417 3.11531 -0.013105 1.283982 -0.437069
4.76564 13.89026 5.42891 -1.181731 -0.909175 -0.575720
16.60411 12.56868 7.60808 0.932840 -0.498366 -0.505666
2.14236 14.32151 9.43359 -1.032548 1.044593 -1.037220
6.18497 5.75597 3.62989 0.050513 -0.051465 -0.440853
9.20311 2.85481 3.31936 -0.363449 1.059792 1.357108
5.64957 2.04177 7.45491 0.338394 -1.010216 -0.641016
8.80201 5.25376 13.60041 1.361412 -0.177888 0.660235
10.86321 14.27031 3.00995 -0.157941 1.121053 -0.412680
7.99151 16.26703 3.30199 -0.344293 -1.376375 0.969464
13.05615 3.65456 15.60025 -0.994682 0.682600 1.172019
14.34521 5.03312 5.36408 1.146149 0.132773 0.364982
14.03626 0.61849 7.14890 0.012100 1.163904 0.436049
13.48043 5.81944 1.52094 -1.151854 0.221458 -0.235852
14.27674 8.00448 5.29816 0.791935 -0.243096 0.046878
14.01530 10.78383 5.66841 1.908946 -1.050626 0.293017
12.26063 8.33023 9.89081 0.757477 0.369728 -1.069470
14.10354 16.09034 5.71751 1.417346 -0.367305 0.373137
3.14363 2.02645 13.60967 1.274571 0.191813 -1.157476
3.56798 5.51655 13.73934 0.055866 -0.461821 0.363349
5.16295 10.65951 3.29143 0.102509 -1.058536 -0.375509
2.95772 13.41276 5.10929 1.071444 -0.448891 -0.039440
0.63770 11.30039 6.52924 0.778816 0.510975 0.225885
0.46875 15.27007 8.33970 2.096689 -1.414319 0.655116
5.77349 5.42629 1.78848 -0.187031 -0.459208 -0.077802
9.02865 3.71756 5.28838 0.928598 0.469294 -1.305163
5.90972 0.23122 7.06641 -0.185696 1.097597 -0.275675
9.18422 4.21658 14.82118 0.993111 0.563178 0.526848
10.90285 16.15371 3.25437 -0.631647 -0.951981 -0.191554
6.86082 15.64317 4.44085 0.836140 -1.109207 -0.569551
13.57076 3.42895 0.80630 -1.237849 0.763693 -1.526096
16.17490 5.24016 5.06339 -0.891986 -0.486072 0.386472
14.26070 2.53820 7.16967 0.020156 -1.559815 0.618678
12.67303 6.92062 2.43132 -1.372582 -0.763789 -0.768265
16.17051 8.11604 5.19867 -1.195406 0.158525 -0.723932
14.89703 9.61075 6.67080 0.785196 0.881453 -1.056235
13.62321 9.22269 8.99698 -1.067794 -0.960296 -0.457490
15.30026 15.03375 6.50245 0.412467 0.628994 -0.044579
2.58837 5.25796 3.53284 -1.070374 -2.340140 1.190164
2.38362 5.25876 11.33852 -0.375901 0.318512 -0.212420
0.50994 8.43714 0.74097 0.425880 -0.522656 -0.724641
4.91366 7.75520 13.70666 -1.496311 -0.283756 -0.984989
5.37175 14.25678 2.86742 -1.199531 0.968763 -0.691630
8.18283 10.35567 2.95611 -0.398275 -0.831082 -0.102692
11.54624 0.40803 0.93780 0.836254 0.401202 -0.063885
11.21090 2.28595 7.19574 0.007361 -0.583432 -0.078679
11.53329 0.33479 15.56586 1.114867 0.531137 0.509970
14.01039 5.74299 7.46193 -0.147646 -0.480572 0.984811
13.85794 11.41076 15.89782 -1.702459 -1.737203 2.574026
11.38209 13.60600 16.05341 0.285305 0.254499 2.049579
1.86532 3.06322 2.28324 -1.343512 0.413114 -1.907265
2.33197 3.26557 11.10189 -0.631403 0.231863 0.577252
2.36718 8.75236 1.19215 -1.075494 0.840841 -1.141848
3.26129 7.81817 13.54638 1.918376 -0.440970 -1.451104
5.15019 16.19245 3.70119 -1.345934 1.407764 2.415924
7.83174 8.54258 3.18638 -0.073372 0.451456 -0.201651
13.28824 0.00328 1.09660 -0.225337 0.020448 -0.295672
11.38208 0.49462 7.43181 -0.003735 0.420276 -0.228450
11.21443 2.08603 15.90536 0.377552 -0.343799 -0.235178
13.98683 8.01766 6.91711 0.135546 1.369788 -0.243767
14.32160 13.39988 15.33912 0.858904 -1.034675 1.318504
11.55967 11.55750 15.52303 0.138936 -0.777879 -0.504680
0.40965 4.27131 0.27860 0.367528 0.017395 -0.001126
3.52236 4.52506 5.90038 0.356262 -0.264351 0.301454
2.69831 0.07534 16.05241 0.259027 0.421183 0.201625
5.18657 6.43717 13.93836 -0.429259 -0.145363 -0.049971
1.86725 8.44628 8.96859 -0.389255 0.738744 -0.408228
0.46802 6.16328 15.52467 0.797881 0.334952 -0.672895
0.87692 11.94547 2.95163 0.476180 -0.078425 -0.520847
0.43254 11.56171 9.40329 0.055687 0.985445 0.796364
2.07519 0.11589 13.73274 0.568516 0.006235 0.699349
4.96864 16.02620 11.44719 -0.171701 -0.206826 -0.377625
6.36398 3.17366 1.31975 -0.340100 0.282273 0.199021
8.04196 3.42007 9.67551 -0.745896 -0.442217 -0.643234
7.03537 5.24647 12.28154 -0.142964 -0.774468 0.167167
6.91849 0.05239 15.41947 -0.384230 0.282271 -0.150354
10.71741 8.82361 10.70924 -0.567982 2.413081 0.220490
7.65610 11.63734 1.31369 -0.226892 -0.360469 0.365922
8.71700 12.58859 7.18222 0.503723 0.059713 0.971884
6.92770 14.17997 9.03800 -0.177514 -0.004057 -0.429424
8.74715 12.43909 15.58724 0.849476 -0.097043 0.860863
16.04464 5.04787 2.91396 -1.056543 -0.942348 -1.126035
12.31263 3.62010 4.18617 -0.162916 0.405972 -0.027218
15.25066 5.21842 13.41735 0.491222 -0.646323 1.263934
13.39303 8.21621 11.63926 0.080008 0.077098 0.556356
13.29545 10.99642 0.31213 0.631071 0.266300 -2.795082
13.22309 16.29714 11.70117 -0.335568 -0.769886 0.548505
1.37068 3.80246 15.54700 0.224306 0.286121 0.121233
4.83441 5.08098 6.97454 0.067009 -0.109254 0.009251
2.94777 1.78689 15.54114 0.646650 -0.173927 -0.003707
3.46502 6.73556 14.43376 -0.140143 -0.040588 0.263560
0.70065 8.68980 7.57101 0.665100 0.252660 -0.301914
0.58811 6.33474 13.80527 0.412427 0.159962 -0.254535
1.03420 11.54586 1.02535 0.457299 0.183950 1.097667
1.44245 12.45470 10.68861 0.078849 -0.452708 0.352872
3.57752 16.23647 13.00585 -0.573967 -0.315028 -0.211568
3.32465 15.92587 10.70662 -0.284270 -0.164996 0.183274
6.71091 4.19003 16.44780 -0.580085 -0.808259 0.237788
7.82100 4.90020 8.81394 0.310385 0.283540 -0.549083
7.88781 3.79241 11.47831 0.233425 0.100376 0.965114
7.19715 1.64125 14.30614 0.563498 -1.159642 0.551745
11.19429 10.68406 11.58393 2.036584 0.058728 -0.208871
5.86932 11.86811 1.69963 0.282945 0.692370 0.074880
8.93219 12.96709 8.96410 0.354845 -0.348340 0.069078
7.28438 14.37496 7.25999 -0.448458 0.485247 -0.091672
9.02104 12.50759 0.90928 -0.619887 -0.425293 -0.661990
15.57612 4.75891 1.10763 0.326467 -0.634248 0.903012
12.24852 5.08260 5.23464 0.728140 -0.325774 -0.047396
15.39234 5.12588 15.28825 0.472207 -1.122392 -0.391970
13.41142 10.01942 11.97300 -0.591282 -0.654827 0.556768
11.45174 12.28602 2.76823 1.902465 0.231151 -2.485422
13.20362 15.64998 13.30404 -0.310452 -0.322386 -0.006393
2.07426 3.43992 0.48830 -0.059746 -0.323451 0.037169
5.31022 4.71355 5.29490 -0.355087 0.189525 0.439004
4.39425 0.65279 16.12477 -0.755520 0.350293 0.134897
4.67718 5.99456 15.55104 -0.094210 0.529370 -0.660075
0.15337 9.37436 8.94493 0.448661 -0.308454 -0.201734
2.00674 5.64172 14.64434 0.006132 -0.211533 -0.060490
2.36394 12.41174 2.05971 0.184481 0.198600 -0.250975
0.08450 13.28569 9.99669 -0.231590 -0.113937 -0.467826
3.74099 16.23081 14.58427 0.147019 0.360254 1.116026
4.63222 14.65285 10.22345 -0.140476 0.769474 -0.029696
5.77057 2.59525 16.32439 0.309897 0.233230 -0.123573
6.79940 3.54992 8.15437 0.642464 -0.136713 0.402269
7.63557 3.97893 13.34266 -0.071084 -0.129011 -0.362444
6.96769 16.57308 13.58593 -0.555013 0.049196 0.171730
9.64660 9.20953 9.47412 -1.230664 1.263639 2.862541
7.09665 11.88566 3.05958 -0.303207 -0.282084 -0.520651
9.83364 11.56261 8.18913 0.050851 0.093011 0.286578
6.43783 15.72023 8.13400 0.327857 -0.672652 0.144187
10.28834 12.17356 0.14821 -0.051643 -0.163640 -1.255200
16.32944 3.21650 2.09208 -1.340334 1.230737 0.119834
13.45673 4.99670 3.81027 -0.480100 0.088623 0.318353
14.28169 4.13111 14.38142 0.361218 -0.556604 0.186926
11.85486 8.85936 12.20391 0.753287 0.691718 0.197480
11.37441 11.37373 1.17055 2.060514 0.570062 1.137626
11.69689 15.49717 12.42025 -0.025489 0.296805 0.030719
2.10676 5.10421 16.58959 -0.324829 -0.656530 -0.387316
4.94351 3.41666 6.37659 -0.327665 -0.093455 0.210839
3.19495 1.27157 0.65242 0.280993 0.332276 -0.084225
4.65697 7.84032 15.08923 0.071246 -0.741237 -0.089431
1.60673 10.14051 8.12098 0.275971 -0.470599 0.444788
1.75816 7.37964 14.72041 -0.780140 -0.025177 -0.333801
0.61464 13.07919 1.75809 0.395696 0.085052 0.048155
16.27943 11.89574 10.95441 0.331954 0.353792 0.424756
2.48161 15.07407 14.18627 0.454535 0.207349 -0.525872
4.57871 16.47273 9.80696 0.163268 -0.574362 -0.171251
4.98427 3.96228 0.34152 0.316944 0.182584 0.430681
8.67668 3.50015 8.18262 -0.221871 0.364753 -1.060232
6.35305 3.46467 12.33268 -0.326603 0.129390 -0.108080
8.33197 0.07083 14.48067 -0.888871 0.478971 -0.080433
9.85671 10.93983 10.48665 0.167213 -2.435175 0.103971
7.28025 13.17302 2.10343 -0.805427 -0.044276 -0.514074
10.22986 13.34542 7.84471 0.093466 -0.039474 0.220829
8.25928 15.23313 8.39446 -0.723547 0.166621 0.139517
8.98452 10.90210 16.58519 -0.248090 0.056405 -0.122386
14.50446 3.88123 2.35714 1.025396 0.396866 -0.635975
11.65794 5.34505 3.77159 0.169027 -0.390079 -0.241076
16.13801 3.77858 14.16743 0.077092 -0.208746 0.370793
13.17268 8.77264 13.39180 -0.170371 0.184004 -0.754950
13.24354 11.78868 2.36843 -1.246727 -0.236308 -1.241986
13.06621 14.40410 11.98060 -0.026026 0.439554 0.113316
-----------------------------------------------------------------------------------
total drift: 0.059113 0.063508 -0.022717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1994.6998485341 eV
energy without entropy= -1994.5984402538 energy(sigma->0) = -1994.66604577
d Force = 0.1925121E+02[ 0.136E+02, 0.249E+02] d Energy = 0.1945453E+02-0.203E+00
d Force = 0.8345253E+02[ 0.539E+02, 0.113E+03] d Ewald = 0.8324161E+02 0.211E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 732216106 0 0
maximum distance moved by ions : 0.31E-01
Prediction of Wavefunctions ALPHA= 1.745 BETA=-0.898
Iteration 5( 1) number of electron 1232.0000058 magnetization
Iteration 5( 2) number of electron 1232.0000076 magnetization