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 2024.04.30 17:47:55
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 = No title
PREC = Normal
ENCUT = 400.000
NFREE = 15
IBRION = 1
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
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 = 0.77 1.25
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ru_pv 28Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (will be added to EATOM!!)
POSCAR: No title
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 0.226 0.350 0.256- 63 1.42 57 1.42 4 1.44
2 0.103 0.357 0.718- 6 1.39 12 1.41 3 1.44
3 0.018 0.357 0.720- 163 1.39 165 1.42 2 1.44
4 0.142 0.351 0.257- 10 1.40 8 1.42 1 1.44
5 0.017 0.392 0.263- 157 1.41 169 1.41 10 1.45
6 0.142 0.317 0.712- 2 1.39 14 1.42 9 1.43
7 0.226 0.398 0.712- 67 1.39 55 1.41 12 1.43
8 0.101 0.309 0.263- 16 1.42 4 1.42 11 1.46
9 0.227 0.316 0.712- 55 1.43 6 1.43 69 1.44
10 0.102 0.392 0.264- 4 1.40 18 1.40 5 1.45
11 0.015 0.309 0.265- 157 1.40 175 1.42 8 1.46
12 0.142 0.398 0.711- 20 1.40 2 1.41 7 1.43
13 0.226 0.430 0.277- 57 1.41 73 1.42 18 1.42
14 0.102 0.277 0.693- 22 1.42 6 1.42 17 1.45
15 0.019 0.435 0.691- 163 1.41 179 1.42 20 1.43
16 0.141 0.270 0.283- 24 1.41 8 1.42 19 1.45
17 0.017 0.278 0.693- 165 1.39 181 1.41 14 1.45
18 0.142 0.431 0.280- 10 1.40 13 1.42 26 1.42
19 0.226 0.271 0.282- 63 1.42 79 1.43 16 1.45
20 0.103 0.436 0.691- 28 1.40 12 1.40 15 1.43
21 0.017 0.466 0.309- 169 1.41 185 1.43 26 1.44
22 0.142 0.243 0.662- 30 1.40 14 1.42 25 1.44
23 0.225 0.470 0.661- 83 1.39 67 1.43 28 1.43
24 0.101 0.237 0.316- 16 1.41 32 1.41 27 1.43
25 0.227 0.242 0.662- 85 1.43 22 1.44 69 1.45
26 0.102 0.467 0.308- 34 1.41 18 1.42 21 1.44
27 0.017 0.237 0.316- 175 1.40 191 1.40 24 1.43
28 0.141 0.470 0.658- 20 1.40 23 1.43 36 1.45
29 0.226 0.492 0.348- 34 1.41 89 1.42 73 1.42
30 0.102 0.214 0.622- 22 1.40 33 1.43 38 1.44
31 0.019 0.497 0.616- 195 1.42 36 1.43 179 1.43
32 0.142 0.210 0.358- 40 1.40 24 1.41 35 1.43
33 0.018 0.214 0.622- 181 1.41 197 1.42 30 1.43
34 0.143 0.495 0.349- 29 1.41 26 1.41 42 1.44
35 0.226 0.210 0.358- 79 1.42 32 1.43 95 1.44
36 0.102 0.499 0.615- 44 1.42 31 1.43 28 1.45
37 0.019 0.514 0.400- 42 1.43 185 1.44 201 1.44
38 0.145 0.193 0.573- 46 1.43 41 1.43 30 1.44
39 0.229 0.525 0.572- 44 1.48 219 1.49 99 1.49 83 1.51
40 0.101 0.191 0.407- 32 1.40 43 1.42 48 1.43
41 0.228 0.194 0.572- 85 1.39 101 1.41 38 1.43
42 0.103 0.517 0.398- 37 1.43 34 1.44 50 1.46 215 2.38
43 0.018 0.191 0.406- 191 1.41 40 1.42 207 1.43
44 0.142 0.521 0.567- 52 1.42 36 1.42 39 1.48 219 2.33
45 0.228 0.520 0.456- 89 1.44 50 1.48 99 1.50 215 1.74
46 0.103 0.182 0.519- 48 1.42 38 1.43 49 1.44
47 0.019 0.526 0.512- 52 1.42 195 1.43 201 1.44
48 0.143 0.181 0.462- 46 1.42 51 1.42 40 1.43
49 0.019 0.182 0.519- 197 1.44 46 1.44 207 1.45
50 0.144 0.532 0.453- 42 1.46 45 1.48 52 1.48 215 1.49
51 0.227 0.181 0.463- 101 1.42 95 1.42 48 1.42
52 0.102 0.529 0.512- 44 1.42 47 1.42 50 1.48
53 0.475 0.350 0.254- 56 1.41 115 1.42 109 1.43
54 0.351 0.356 0.720- 64 1.40 58 1.41 55 1.43
55 0.267 0.358 0.719- 7 1.41 9 1.43 54 1.43
56 0.392 0.351 0.254- 62 1.40 53 1.41 60 1.43
57 0.267 0.391 0.260- 13 1.41 62 1.41 1 1.42
58 0.394 0.316 0.714- 54 1.41 61 1.42 66 1.42
59 0.477 0.398 0.717- 119 1.39 107 1.42 64 1.44
60 0.351 0.310 0.262- 63 1.43 56 1.43 68 1.43
61 0.477 0.316 0.714- 107 1.42 58 1.42 121 1.43
62 0.350 0.391 0.257- 56 1.40 57 1.41 70 1.41
63 0.267 0.309 0.262- 1 1.42 19 1.42 60 1.43
64 0.393 0.396 0.716- 54 1.40 72 1.42 59 1.44
65 0.475 0.431 0.266- 109 1.43 70 1.43 125 1.43
66 0.353 0.277 0.695- 58 1.42 74 1.43 69 1.44
67 0.267 0.435 0.691- 7 1.39 23 1.43 72 1.44
68 0.393 0.271 0.282- 71 1.41 76 1.42 60 1.43
69 0.268 0.277 0.694- 66 1.44 9 1.44 25 1.45
70 0.391 0.431 0.269- 62 1.41 78 1.42 65 1.43
71 0.476 0.271 0.283- 68 1.41 131 1.42 115 1.42
72 0.351 0.435 0.699- 80 1.39 64 1.42 67 1.44
73 0.266 0.466 0.305- 29 1.42 13 1.42 78 1.43
74 0.394 0.242 0.663- 77 1.42 82 1.43 66 1.43
75 0.477 0.471 0.672- 119 1.40 80 1.44 135 1.46 231 1.76
76 0.351 0.238 0.314- 68 1.42 79 1.43 84 1.44
77 0.477 0.242 0.663- 137 1.42 74 1.42 121 1.44
78 0.350 0.464 0.302- 86 1.41 70 1.42 73 1.43
79 0.267 0.237 0.315- 35 1.42 19 1.43 76 1.43
80 0.393 0.470 0.672- 72 1.39 75 1.44 88 1.48 227 2.37
81 0.478 0.487 0.349- 86 1.44 141 1.44 125 1.45
82 0.352 0.214 0.621- 85 1.41 90 1.42 74 1.43
83 0.266 0.499 0.623- 23 1.39 88 1.49 39 1.51 219 2.02
84 0.393 0.210 0.357- 87 1.44 76 1.44 92 1.44
85 0.269 0.214 0.620- 41 1.39 82 1.41 25 1.43
86 0.394 0.488 0.346- 78 1.41 81 1.44 94 1.46
87 0.477 0.210 0.357- 131 1.42 147 1.44 84 1.44
88 0.353 0.497 0.625- 96 1.44 80 1.48 83 1.49 227 2.08
89 0.267 0.509 0.399- 29 1.42 45 1.44 94 1.45
90 0.393 0.194 0.573- 98 1.41 93 1.42 82 1.42
91 0.476 0.509 0.569- 96 1.38 135 1.41 151 1.47 231 2.13 211 2.24
92 0.352 0.191 0.408- 100 1.43 95 1.44 84 1.44
93 0.476 0.194 0.573- 90 1.42 137 1.42 153 1.42
94 0.353 0.508 0.398- 89 1.45 102 1.46 86 1.46 224 1.70
95 0.267 0.191 0.408- 51 1.42 92 1.44 35 1.44
96 0.395 0.504 0.569- 91 1.38 104 1.41 88 1.44
97 0.478 0.512 0.458- 102 1.44 151 1.45 141 1.45 211 2.04 223 2.41
98 0.352 0.183 0.519- 90 1.41 101 1.41 100 1.41
99 0.273 0.527 0.514- 104 1.42 39 1.49 45 1.50 218 1.51
100 0.393 0.181 0.463- 98 1.41 103 1.42 92 1.43
101 0.269 0.182 0.519- 41 1.41 98 1.41 51 1.42
102 0.393 0.513 0.456- 97 1.44 94 1.46 104 1.47 224 1.84 218 2.21
103 0.476 0.181 0.463- 153 1.42 100 1.42 147 1.43
104 0.354 0.516 0.515- 96 1.41 99 1.42 102 1.47 218 1.54
105 0.727 0.350 0.255- 108 1.43 167 1.43 161 1.43
106 0.601 0.356 0.723- 116 1.40 107 1.42 110 1.43
107 0.518 0.357 0.722- 61 1.42 59 1.42 106 1.42
108 0.643 0.351 0.254- 114 1.41 105 1.43 112 1.44
109 0.518 0.391 0.254- 65 1.43 114 1.43 53 1.43
110 0.643 0.316 0.714- 118 1.41 113 1.42 106 1.43
111 0.727 0.397 0.717- 171 1.41 116 1.42 159 1.43
112 0.601 0.310 0.264- 115 1.42 120 1.43 108 1.44
113 0.727 0.315 0.714- 159 1.40 110 1.42 173 1.42
114 0.602 0.392 0.254- 108 1.41 122 1.42 109 1.43
115 0.517 0.310 0.263- 53 1.42 112 1.42 71 1.42
116 0.643 0.396 0.719- 106 1.40 124 1.41 111 1.42
117 0.728 0.431 0.275- 177 1.39 122 1.42 161 1.42
118 0.602 0.277 0.694- 110 1.41 121 1.42 126 1.43
119 0.519 0.436 0.700- 59 1.39 75 1.40 124 1.41
120 0.643 0.271 0.284- 123 1.42 112 1.43 128 1.43
121 0.519 0.277 0.694- 118 1.42 61 1.43 77 1.44
122 0.644 0.430 0.271- 130 1.39 117 1.42 114 1.42
123 0.726 0.270 0.285- 183 1.40 120 1.42 167 1.44
124 0.602 0.435 0.701- 132 1.40 116 1.41 119 1.41
125 0.519 0.463 0.300- 130 1.42 65 1.43 81 1.45
126 0.643 0.243 0.663- 118 1.43 129 1.43 134 1.44
127 0.726 0.468 0.666- 132 1.39 171 1.41 187 1.47
128 0.601 0.237 0.316- 136 1.41 131 1.41 120 1.43
129 0.728 0.242 0.662- 189 1.41 173 1.43 126 1.43
130 0.603 0.463 0.302- 122 1.39 125 1.42 138 1.43
131 0.518 0.238 0.315- 128 1.41 71 1.42 87 1.42
132 0.645 0.466 0.667- 127 1.39 124 1.40 140 1.42
133 0.726 0.491 0.347- 177 1.39 138 1.40 193 1.47 226 2.32
134 0.602 0.214 0.622- 142 1.42 137 1.42 126 1.44
135 0.516 0.493 0.621- 231 1.11 91 1.41 75 1.46 140 1.51
136 0.642 0.210 0.357- 128 1.41 144 1.42 139 1.43
137 0.518 0.214 0.621- 134 1.42 93 1.42 77 1.42
138 0.644 0.488 0.347- 133 1.40 130 1.43 146 1.44
139 0.726 0.210 0.358- 199 1.42 136 1.43 183 1.43
140 0.605 0.494 0.626- 132 1.42 148 1.47 135 1.51 231 1.57 220 2.27
141 0.519 0.498 0.404- 146 1.43 81 1.44 97 1.45 223 1.96
142 0.643 0.194 0.573- 134 1.42 145 1.43 150 1.43
143 0.727 0.513 0.572- 187 1.42 148 1.45 203 1.52 220 2.07 228 2.20 230 2.35
144 0.602 0.191 0.407- 152 1.42 136 1.42 147 1.43
145 0.727 0.193 0.573- 205 1.41 142 1.43 189 1.43
146 0.603 0.497 0.403- 154 1.41 141 1.43 138 1.44 223 2.21
147 0.518 0.191 0.408- 144 1.43 103 1.43 87 1.44
148 0.642 0.509 0.569- 156 1.42 143 1.45 140 1.47 220 1.50
149 0.723 0.513 0.457- 154 1.34 193 1.50 203 1.55
150 0.602 0.182 0.518- 152 1.42 153 1.43 142 1.43
151 0.518 0.522 0.514- 211 1.43 97 1.45 156 1.46 91 1.47
152 0.643 0.181 0.462- 144 1.42 155 1.42 150 1.42
153 0.518 0.182 0.519- 103 1.42 93 1.42 150 1.43
154 0.644 0.509 0.456- 149 1.34 146 1.41 156 1.43 221 2.27
155 0.726 0.181 0.462- 152 1.42 199 1.42 205 1.42
156 0.603 0.514 0.513- 148 1.42 154 1.43 151 1.46 220 2.00
157 0.977 0.351 0.258- 11 1.40 5 1.41 160 1.45
158 0.853 0.356 0.721- 162 1.41 168 1.43 159 1.44
159 0.769 0.355 0.721- 113 1.40 111 1.43 158 1.44
160 0.892 0.350 0.257- 164 1.42 166 1.42 157 1.45
161 0.769 0.392 0.259- 166 1.42 117 1.42 105 1.43
162 0.894 0.315 0.713- 158 1.41 170 1.41 165 1.44
163 0.979 0.397 0.712- 3 1.39 15 1.41 168 1.43
164 0.852 0.310 0.265- 172 1.40 160 1.42 167 1.43
165 0.978 0.316 0.713- 17 1.39 3 1.42 162 1.44
166 0.852 0.392 0.258- 174 1.41 161 1.42 160 1.42
167 0.768 0.310 0.264- 105 1.43 164 1.43 123 1.44
168 0.895 0.397 0.713- 176 1.42 163 1.43 158 1.43
169 0.977 0.431 0.279- 21 1.41 5 1.41 174 1.44
170 0.853 0.277 0.693- 178 1.40 162 1.41 173 1.44
171 0.769 0.434 0.696- 127 1.41 111 1.41 176 1.41
172 0.892 0.271 0.285- 164 1.40 180 1.42 175 1.43
173 0.768 0.277 0.694- 113 1.42 129 1.43 170 1.44
174 0.892 0.430 0.278- 166 1.41 182 1.41 169 1.44
175 0.976 0.271 0.285- 27 1.40 11 1.42 172 1.43
176 0.852 0.435 0.693- 171 1.41 168 1.42 184 1.43
177 0.768 0.464 0.307- 133 1.39 117 1.39 182 1.40
178 0.893 0.243 0.662- 170 1.40 186 1.41 181 1.44
179 0.978 0.469 0.658- 15 1.42 184 1.42 31 1.43
180 0.851 0.237 0.316- 188 1.40 183 1.42 172 1.42
181 0.978 0.243 0.662- 17 1.41 33 1.41 178 1.44
182 0.850 0.464 0.310- 177 1.40 174 1.41 190 1.42
183 0.768 0.237 0.316- 123 1.40 180 1.42 139 1.43
184 0.895 0.469 0.660- 179 1.42 192 1.43 176 1.43
185 0.976 0.493 0.352- 21 1.43 37 1.44 190 1.44
186 0.852 0.214 0.622- 194 1.41 178 1.41 189 1.42
187 0.768 0.497 0.624- 143 1.42 192 1.42 127 1.47 230 2.02
188 0.893 0.210 0.357- 180 1.40 191 1.42 196 1.43
189 0.769 0.214 0.622- 129 1.41 186 1.42 145 1.43
190 0.891 0.493 0.350- 198 1.42 182 1.42 185 1.44
191 0.976 0.210 0.357- 27 1.40 43 1.41 188 1.42
192 0.852 0.498 0.621- 187 1.42 184 1.43 200 1.44
193 0.762 0.518 0.396- 133 1.47 198 1.49 149 1.50 226 1.63
194 0.893 0.194 0.574- 186 1.41 197 1.43 202 1.44
195 0.976 0.516 0.566- 31 1.42 200 1.42 47 1.43
196 0.851 0.190 0.407- 199 1.43 204 1.43 188 1.43
197 0.977 0.194 0.574- 33 1.42 194 1.43 49 1.44
198 0.849 0.513 0.399- 190 1.42 206 1.47 193 1.49 226 2.16
199 0.767 0.190 0.408- 139 1.42 155 1.42 196 1.43
200 0.892 0.513 0.567- 208 1.39 195 1.42 192 1.44
201 0.977 0.523 0.455- 47 1.44 37 1.44 206 1.45
202 0.851 0.182 0.519- 205 1.43 204 1.43 194 1.44
203 0.765 0.530 0.514- 228 1.40 208 1.51 143 1.52 149 1.55
204 0.893 0.181 0.462- 207 1.43 196 1.43 202 1.43
205 0.767 0.182 0.519- 145 1.41 155 1.42 202 1.43
206 0.892 0.522 0.456- 208 1.43 201 1.45 198 1.47
207 0.977 0.181 0.461- 43 1.43 204 1.43 49 1.45
208 0.852 0.520 0.513- 200 1.39 206 1.43 203 1.51 228 2.33
209 0.459 0.627 0.422- 210 2.33 224 2.37 223 2.55 216 2.65 211 2.69
210 0.569 0.642 0.482- 221 2.27 209 2.33 211 2.63
211 0.495 0.568 0.510- 151 1.43 97 2.04 91 2.24 210 2.63 209 2.69 214 2.73 213 2.79 218 2.80
220 2.82 223 2.83 221 2.90 224 2.99
212 0.245 0.587 0.711- 219 2.27 227 2.56
213 0.535 0.615 0.614- 229 2.52 220 2.54 214 2.55 211 2.79
214 0.391 0.595 0.597- 218 2.39 227 2.50 213 2.55 217 2.62 211 2.73 219 2.75
215 0.191 0.572 0.437- 50 1.49 45 1.74 222 2.36 42 2.38 216 2.57 218 2.84
216 0.304 0.629 0.434- 217 2.32 224 2.53 218 2.54 215 2.57 209 2.65
217 0.281 0.638 0.537- 216 2.32 222 2.35 218 2.43 214 2.62 219 2.86
218 0.330 0.565 0.508- 99 1.51 104 1.54 102 2.21 214 2.39 217 2.43 224 2.47 216 2.54 219 2.77
211 2.80 215 2.84
219 0.240 0.564 0.613- 39 1.49 83 2.02 212 2.27 44 2.33 222 2.75 214 2.75 218 2.77 217 2.86
227 2.87
220 0.635 0.558 0.577- 148 1.50 156 2.00 143 2.07 140 2.27 228 2.44 213 2.54 229 2.61 231 2.72
230 2.74 221 2.81 211 2.82
221 0.647 0.584 0.454- 154 2.27 210 2.27 223 2.43 228 2.50 225 2.60 220 2.81 211 2.90
222 0.153 0.608 0.527- 217 2.35 215 2.36 219 2.75
223 0.541 0.561 0.387- 141 1.96 146 2.21 225 2.38 97 2.41 221 2.43 209 2.55 224 2.70 211 2.83
224 0.385 0.561 0.404- 94 1.70 102 1.84 209 2.37 218 2.47 216 2.53 223 2.70 211 2.99
225 0.640 0.606 0.340- 223 2.38 221 2.60 226 2.65
226 0.775 0.563 0.356- 193 1.63 198 2.16 133 2.32 232 2.40 225 2.65
227 0.374 0.547 0.689- 88 2.08 80 2.37 214 2.50 212 2.56 219 2.87 231 2.91
228 0.759 0.576 0.527- 203 1.40 143 2.20 208 2.33 220 2.44 232 2.47 221 2.50 230 2.75
229 0.637 0.588 0.688- 230 2.46 213 2.52 220 2.61 231 2.83
230 0.765 0.562 0.650- 187 2.02 143 2.35 229 2.46 220 2.74 228 2.75
231 0.532 0.519 0.655- 135 1.11 140 1.57 75 1.76 91 2.13 220 2.72 229 2.83 227 2.91
232 0.830 0.606 0.438- 226 2.40 228 2.47
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.226343900 0.350208590 0.256071650
0.102534760 0.356700210 0.717996900
0.017858460 0.356968610 0.719718330
0.141534950 0.350756730 0.256599980
0.017036180 0.391834910 0.262650740
0.142415390 0.316634100 0.712193990
0.226019980 0.398187730 0.711806740
0.101441980 0.309411600 0.263085080
0.226619160 0.316173260 0.712499070
0.102389120 0.391592590 0.263935470
0.015400110 0.309499740 0.264603130
0.142201460 0.397792250 0.711098400
0.225607430 0.430136780 0.277154460
0.102294200 0.277357600 0.693137150
0.018534200 0.435157690 0.690517320
0.141209030 0.270406980 0.283127450
0.017205140 0.277575760 0.692997550
0.142067440 0.430978970 0.279721450
0.226288990 0.270738200 0.282125490
0.102519810 0.436015430 0.690694110
0.017273930 0.465634010 0.309042360
0.142451410 0.242736700 0.661899840
0.224760450 0.469894340 0.660741590
0.100770330 0.236989280 0.315613770
0.227398170 0.241653600 0.661845030
0.102170880 0.466952380 0.308476320
0.016825310 0.237012490 0.315916000
0.140773830 0.469861940 0.658105100
0.225652250 0.492357050 0.348419500
0.102470250 0.214238120 0.621996250
0.018583640 0.497205460 0.615779680
0.141575080 0.209946790 0.357533300
0.018062960 0.214267870 0.621894440
0.143134160 0.495461850 0.348531910
0.225816720 0.210062240 0.357636230
0.102480010 0.499363420 0.615390860
0.018902460 0.514088750 0.399708030
0.144504270 0.193432300 0.572998360
0.228500690 0.524643720 0.572362060
0.101437960 0.190850080 0.406909870
0.228447310 0.193740180 0.572119880
0.102803700 0.517468210 0.397656880
0.017951850 0.190870190 0.406476630
0.142205250 0.520934540 0.566875830
0.228143560 0.519591240 0.455608790
0.103213720 0.182242160 0.518660260
0.018599830 0.525723060 0.511972020
0.143149460 0.181380890 0.461795590
0.018515370 0.182084100 0.518718990
0.143829910 0.531513310 0.452677390
0.226893880 0.181281570 0.463065440
0.102008840 0.529307140 0.511649890
0.474886760 0.350020000 0.254368760
0.351047620 0.355872500 0.719988140
0.266776290 0.357658250 0.719258590
0.391723440 0.350921270 0.253875350
0.267294790 0.391395180 0.260285910
0.393587190 0.315788340 0.714080530
0.477313020 0.397909090 0.717154330
0.351168440 0.309685000 0.261999280
0.477074240 0.315652650 0.714225550
0.350158440 0.391315430 0.256573270
0.267345930 0.309284760 0.261755710
0.392745160 0.396070930 0.715931090
0.475315460 0.431183940 0.265963380
0.353060970 0.276887880 0.694511160
0.266842470 0.435397220 0.691162960
0.393393350 0.271260360 0.282151320
0.268483450 0.276696140 0.694304430
0.391395940 0.431169070 0.269144790
0.476233130 0.270954230 0.282745820
0.350923880 0.435303610 0.699487590
0.266104090 0.465986180 0.305135160
0.393778820 0.242246800 0.662658620
0.477456070 0.470753560 0.672421820
0.351426210 0.237612160 0.314262380
0.477344090 0.242004650 0.662517080
0.349791230 0.464192870 0.302301160
0.267183930 0.236992510 0.315178060
0.393002960 0.469530590 0.671561560
0.478480390 0.486789480 0.348584290
0.351990490 0.214423650 0.621084500
0.266183740 0.498522170 0.623038400
0.392903710 0.209904310 0.357068380
0.268913990 0.213809740 0.619832120
0.394033450 0.487926580 0.346044250
0.477337830 0.210077650 0.357127490
0.353471580 0.497069560 0.624801510
0.267251220 0.509140200 0.399223550
0.393162140 0.194058140 0.572542480
0.475899030 0.508516910 0.569364900
0.351651650 0.190534340 0.407967400
0.476415260 0.193901770 0.572638700
0.352680420 0.507681250 0.397575720
0.267223220 0.190689820 0.408137710
0.395030660 0.504410600 0.568740590
0.477537570 0.512092750 0.458126060
0.351999990 0.182525630 0.519389350
0.272744480 0.526551920 0.513711680
0.392791500 0.181080450 0.463385580
0.268957300 0.182392920 0.518604300
0.392952270 0.512946480 0.455543320
0.476328160 0.181209430 0.462782710
0.354267250 0.515788900 0.515138430
0.726594360 0.350461200 0.254573320
0.601440390 0.356235900 0.723095400
0.517760320 0.356596300 0.721714480
0.642691310 0.350534770 0.254411650
0.517838190 0.391149730 0.254221170
0.643442270 0.315639610 0.713726110
0.726616980 0.396702820 0.716976950
0.600526870 0.309637740 0.263878630
0.726942460 0.315459050 0.713835040
0.601787210 0.391532550 0.253871940
0.517049160 0.309778140 0.263156430
0.642967960 0.396322970 0.718768730
0.727529020 0.430965860 0.275106320
0.602317500 0.277301180 0.694344750
0.518708090 0.435876230 0.700191160
0.642681460 0.271170320 0.283707770
0.518598540 0.276688720 0.694459010
0.644280090 0.430230330 0.271199930
0.726292960 0.270431020 0.284828280
0.601595020 0.434651520 0.700575390
0.518846640 0.463377730 0.300078680
0.643360400 0.242540090 0.663166220
0.726218990 0.467710030 0.666066230
0.601058550 0.236813560 0.315563450
0.727737390 0.242147390 0.662439750
0.602594250 0.463102490 0.301757840
0.517985420 0.237517780 0.314786820
0.644814270 0.465891350 0.667165730
0.726312760 0.491052130 0.347304240
0.601671110 0.214232510 0.621584410
0.516276230 0.492709880 0.621078210
0.642481110 0.209972360 0.357357150
0.518302660 0.214232990 0.620976530
0.644356940 0.487775690 0.346964110
0.726420390 0.209666560 0.357803650
0.604614460 0.494073500 0.625924370
0.519282510 0.497908000 0.403972050
0.643111750 0.193750830 0.573167860
0.726820460 0.513027190 0.572110650
0.601965520 0.190729090 0.407359530
0.727130020 0.193465140 0.572780780
0.603474330 0.497174990 0.402625340
0.517964070 0.190617680 0.407785880
0.642184680 0.508949740 0.569409050
0.722838120 0.512860820 0.456975860
0.601981610 0.182140360 0.518478510
0.518461740 0.522351690 0.514184140
0.642762460 0.181171180 0.462039910
0.517790400 0.182435430 0.518726800
0.644310990 0.508597640 0.456441950
0.726324920 0.181113060 0.462422290
0.603470950 0.514418520 0.512687830
0.977471870 0.350744680 0.257793350
0.853048600 0.355698620 0.720842420
0.768566150 0.355339830 0.720697300
0.892451840 0.350441240 0.256627520
0.768690800 0.391602090 0.258891870
0.893715440 0.315315810 0.713061150
0.978617780 0.397135840 0.711928410
0.852161770 0.309533310 0.265445160
0.978269140 0.315647780 0.712767040
0.852086090 0.392008220 0.258329980
0.767807840 0.309531200 0.263941700
0.894650180 0.396861650 0.712751860
0.976753440 0.431363820 0.278506010
0.853249970 0.276984840 0.693320530
0.769140870 0.434180420 0.696335830
0.892094450 0.271404480 0.284860060
0.768328690 0.277011000 0.693906070
0.892010510 0.430381720 0.278260060
0.976226100 0.270503530 0.284825270
0.852183490 0.435054060 0.692657480
0.767777640 0.463994290 0.307062770
0.892754230 0.242784900 0.662392550
0.978188440 0.468628770 0.657618630
0.851453470 0.236955070 0.316328570
0.977618920 0.242815750 0.662352810
0.850020000 0.463621000 0.310268480
0.768149150 0.237475010 0.315981290
0.894721540 0.468646520 0.660024010
0.975823410 0.492820230 0.351520730
0.852436520 0.214222450 0.621802620
0.767875270 0.497226180 0.623878410
0.893054550 0.209870070 0.356889630
0.768708130 0.214170980 0.621703240
0.890864930 0.492980460 0.350213170
0.976407310 0.209729110 0.357347930
0.851522960 0.497726490 0.620668130
0.761992670 0.517594580 0.396431920
0.893094210 0.193723620 0.573660610
0.975965060 0.515669460 0.566442090
0.851226290 0.190429540 0.406935400
0.977047680 0.193519630 0.573575650
0.848945910 0.512987110 0.398805160
0.767270070 0.190461720 0.407522540
0.892367890 0.513205000 0.567425320
0.976972130 0.522668020 0.455274460
0.851427100 0.182078500 0.519083810
0.765386260 0.530202230 0.514475190
0.892708150 0.180993780 0.462211870
0.767494300 0.182274030 0.518791730
0.891643690 0.522173640 0.455504480
0.976796000 0.181159560 0.461497600
0.852127960 0.519668030 0.513006210
0.459194220 0.626824740 0.421820400
0.568554850 0.642240300 0.482442640
0.494633180 0.567950760 0.509719860
0.244862110 0.587493460 0.710975640
0.534938760 0.614982420 0.614325140
0.390710450 0.595031550 0.596980530
0.190963140 0.571697050 0.436981260
0.304279210 0.628539220 0.434264090
0.280501850 0.637854150 0.537396760
0.329844070 0.564796780 0.507949850
0.239911260 0.563628990 0.613015240
0.635036330 0.558343220 0.576668170
0.646520780 0.584231230 0.454403140
0.152984060 0.608487520 0.526976730
0.541465360 0.560831540 0.386551410
0.384511870 0.561205390 0.404090210
0.640287340 0.605622890 0.340190480
0.774983870 0.562839570 0.356487980
0.374166530 0.546887120 0.688621130
0.759279270 0.575847880 0.526532000
0.637477380 0.587906720 0.688252370
0.765445480 0.561911320 0.649925130
0.532134680 0.519006860 0.654641370
0.829923260 0.606477010 0.437530340
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
----------------------------------------------------------------------------------------
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)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
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= 701
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 24
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 a.u.
SYSTEM = No title
POSCAR = No title
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. 27.72 48.92 35.88*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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 15 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.660E-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 = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1168.0000 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 = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 48.36 326.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.770120 1.455315 8.069400 0.593084
Thomas-Fermi vector in A = 1.871255
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
--------------------------------------------------------------------------------------------------------
quasi-Newton-method for relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 117
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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22634390 0.35020859 0.25607165
0.10253476 0.35670021 0.71799690
0.01785846 0.35696861 0.71971833
0.14153495 0.35075673 0.25659998
0.01703618 0.39183491 0.26265074
0.14241539 0.31663410 0.71219399
0.22601998 0.39818773 0.71180674
0.10144198 0.30941160 0.26308508
0.22661916 0.31617326 0.71249907
0.10238912 0.39159259 0.26393547
0.01540011 0.30949974 0.26460313
0.14220146 0.39779225 0.71109840
0.22560743 0.43013678 0.27715446
0.10229420 0.27735760 0.69313715
0.01853420 0.43515769 0.69051732
0.14120903 0.27040698 0.28312745
0.01720514 0.27757576 0.69299755
0.14206744 0.43097897 0.27972145
0.22628899 0.27073820 0.28212549
0.10251981 0.43601543 0.69069411
0.01727393 0.46563401 0.30904236
0.14245141 0.24273670 0.66189984
0.22476045 0.46989434 0.66074159
0.10077033 0.23698928 0.31561377
0.22739817 0.24165360 0.66184503
0.10217088 0.46695238 0.30847632
0.01682531 0.23701249 0.31591600
0.14077383 0.46986194 0.65810510
0.22565225 0.49235705 0.34841950
0.10247025 0.21423812 0.62199625
0.01858364 0.49720546 0.61577968
0.14157508 0.20994679 0.35753330
0.01806296 0.21426787 0.62189444
0.14313416 0.49546185 0.34853191
0.22581672 0.21006224 0.35763623
0.10248001 0.49936342 0.61539086
0.01890246 0.51408875 0.39970803
0.14450427 0.19343230 0.57299836
0.22850069 0.52464372 0.57236206
0.10143796 0.19085008 0.40690987
0.22844731 0.19374018 0.57211988
0.10280370 0.51746821 0.39765688
0.01795185 0.19087019 0.40647663
0.14220525 0.52093454 0.56687583
0.22814356 0.51959124 0.45560879
0.10321372 0.18224216 0.51866026
0.01859983 0.52572306 0.51197202
0.14314946 0.18138089 0.46179559
0.01851537 0.18208410 0.51871899
0.14382991 0.53151331 0.45267739
0.22689388 0.18128157 0.46306544
0.10200884 0.52930714 0.51164989
0.47488676 0.35002000 0.25436876
0.35104762 0.35587250 0.71998814
0.26677629 0.35765825 0.71925859
0.39172344 0.35092127 0.25387535
0.26729479 0.39139518 0.26028591
0.39358719 0.31578834 0.71408053
0.47731302 0.39790909 0.71715433
0.35116844 0.30968500 0.26199928
0.47707424 0.31565265 0.71422555
0.35015844 0.39131543 0.25657327
0.26734593 0.30928476 0.26175571
0.39274516 0.39607093 0.71593109
0.47531546 0.43118394 0.26596338
0.35306097 0.27688788 0.69451116
0.26684247 0.43539722 0.69116296
0.39339335 0.27126036 0.28215132
0.26848345 0.27669614 0.69430443
0.39139594 0.43116907 0.26914479
0.47623313 0.27095423 0.28274582
0.35092388 0.43530361 0.69948759
0.26610409 0.46598618 0.30513516
0.39377882 0.24224680 0.66265862
0.47745607 0.47075356 0.67242182
0.35142621 0.23761216 0.31426238
0.47734409 0.24200465 0.66251708
0.34979123 0.46419287 0.30230116
0.26718393 0.23699251 0.31517806
0.39300296 0.46953059 0.67156156
0.47848039 0.48678948 0.34858429
0.35199049 0.21442365 0.62108450
0.26618374 0.49852217 0.62303840
0.39290371 0.20990431 0.35706838
0.26891399 0.21380974 0.61983212
0.39403345 0.48792658 0.34604425
0.47733783 0.21007765 0.35712749
0.35347158 0.49706956 0.62480151
0.26725122 0.50914020 0.39922355
0.39316214 0.19405814 0.57254248
0.47589903 0.50851691 0.56936490
0.35165165 0.19053434 0.40796740
0.47641526 0.19390177 0.57263870
0.35268042 0.50768125 0.39757572
0.26722322 0.19068982 0.40813771
0.39503066 0.50441060 0.56874059
0.47753757 0.51209275 0.45812606
0.35199999 0.18252563 0.51938935
0.27274448 0.52655192 0.51371168
0.39279150 0.18108045 0.46338558
0.26895730 0.18239292 0.51860430
0.39295227 0.51294648 0.45554332
0.47632816 0.18120943 0.46278271
0.35426725 0.51578890 0.51513843
0.72659436 0.35046120 0.25457332
0.60144039 0.35623590 0.72309540
0.51776032 0.35659630 0.72171448
0.64269131 0.35053477 0.25441165
0.51783819 0.39114973 0.25422117
0.64344227 0.31563961 0.71372611
0.72661698 0.39670282 0.71697695
0.60052687 0.30963774 0.26387863
0.72694246 0.31545905 0.71383504
0.60178721 0.39153255 0.25387194
0.51704916 0.30977814 0.26315643
0.64296796 0.39632297 0.71876873
0.72752902 0.43096586 0.27510632
0.60231750 0.27730118 0.69434475
0.51870809 0.43587623 0.70019116
0.64268146 0.27117032 0.28370777
0.51859854 0.27668872 0.69445901
0.64428009 0.43023033 0.27119993
0.72629296 0.27043102 0.28482828
0.60159502 0.43465152 0.70057539
0.51884664 0.46337773 0.30007868
0.64336040 0.24254009 0.66316622
0.72621899 0.46771003 0.66606623
0.60105855 0.23681356 0.31556345
0.72773739 0.24214739 0.66243975
0.60259425 0.46310249 0.30175784
0.51798542 0.23751778 0.31478682
0.64481427 0.46589135 0.66716573
0.72631276 0.49105213 0.34730424
0.60167111 0.21423251 0.62158441
0.51627623 0.49270988 0.62107821
0.64248111 0.20997236 0.35735715
0.51830266 0.21423299 0.62097653
0.64435694 0.48777569 0.34696411
0.72642039 0.20966656 0.35780365
0.60461446 0.49407350 0.62592437
0.51928251 0.49790800 0.40397205
0.64311175 0.19375083 0.57316786
0.72682046 0.51302719 0.57211065
0.60196552 0.19072909 0.40735953
0.72713002 0.19346514 0.57278078
0.60347433 0.49717499 0.40262534
0.51796407 0.19061768 0.40778588
0.64218468 0.50894974 0.56940905
0.72283812 0.51286082 0.45697586
0.60198161 0.18214036 0.51847851
0.51846174 0.52235169 0.51418414
0.64276246 0.18117118 0.46203991
0.51779040 0.18243543 0.51872680
0.64431099 0.50859764 0.45644195
0.72632492 0.18111306 0.46242229
0.60347095 0.51441852 0.51268783
0.97747187 0.35074468 0.25779335
0.85304860 0.35569862 0.72084242
0.76856615 0.35533983 0.72069730
0.89245184 0.35044124 0.25662752
0.76869080 0.39160209 0.25889187
0.89371544 0.31531581 0.71306115
0.97861778 0.39713584 0.71192841
0.85216177 0.30953331 0.26544516
0.97826914 0.31564778 0.71276704
0.85208609 0.39200822 0.25832998
0.76780784 0.30953120 0.26394170
0.89465018 0.39686165 0.71275186
0.97675344 0.43136382 0.27850601
0.85324997 0.27698484 0.69332053
0.76914087 0.43418042 0.69633583
0.89209445 0.27140448 0.28486006
0.76832869 0.27701100 0.69390607
0.89201051 0.43038172 0.27826006
0.97622610 0.27050353 0.28482527
0.85218349 0.43505406 0.69265748
0.76777764 0.46399429 0.30706277
0.89275423 0.24278490 0.66239255
0.97818844 0.46862877 0.65761863
0.85145347 0.23695507 0.31632857
0.97761892 0.24281575 0.66235281
0.85002000 0.46362100 0.31026848
0.76814915 0.23747501 0.31598129
0.89472154 0.46864652 0.66002401
0.97582341 0.49282023 0.35152073
0.85243652 0.21422245 0.62180262
0.76787527 0.49722618 0.62387841
0.89305455 0.20987007 0.35688963
0.76870813 0.21417098 0.62170324
0.89086493 0.49298046 0.35021317
0.97640731 0.20972911 0.35734793
0.85152296 0.49772649 0.62066813
0.76199267 0.51759458 0.39643192
0.89309421 0.19372362 0.57366061
0.97596506 0.51566946 0.56644209
0.85122629 0.19042954 0.40693540
0.97704768 0.19351963 0.57357565
0.84894591 0.51298711 0.39880516
0.76727007 0.19046172 0.40752254
0.89236789 0.51320500 0.56742532
0.97697213 0.52266802 0.45527446
0.85142710 0.18207850 0.51908381
0.76538626 0.53020223 0.51447519
0.89270815 0.18099378 0.46221187
0.76749430 0.18227403 0.51879173
0.89164369 0.52217364 0.45550448
0.97679600 0.18115956 0.46149760
0.85212796 0.51966803 0.51300621
0.45919422 0.62682474 0.42182040
0.56855485 0.64224030 0.48244264
0.49463318 0.56795076 0.50971986
0.24486211 0.58749346 0.71097564
0.53493876 0.61498242 0.61432514
0.39071045 0.59503155 0.59698053
0.19096314 0.57169705 0.43698126
0.30427921 0.62853922 0.43426409
0.28050185 0.63785415 0.53739676
0.32984407 0.56479678 0.50794985
0.23991126 0.56362899 0.61301524
0.63503633 0.55834322 0.57666817
0.64652078 0.58423123 0.45440314
0.15298406 0.60848752 0.52697673
0.54146536 0.56083154 0.38655141
0.38451187 0.56120539 0.40409021
0.64028734 0.60562289 0.34019048
0.77498387 0.56283957 0.35648798
0.37416653 0.54688712 0.68862113
0.75927927 0.57584788 0.52653200
0.63747738 0.58790672 0.68825237
0.76544548 0.56191132 0.64992513
0.53213468 0.51900686 0.65464137
0.82992326 0.60647701 0.43753034
position of ions in cartesian coordinates (Angst):
3.84784630 10.50625770 5.63357630
1.74309092 10.70100630 15.79593180
0.30359382 10.70905830 15.83380326
2.40609415 10.52270190 5.64519956
0.28961506 11.75504730 5.77831628
2.42106163 9.49902300 15.66826778
3.84233966 11.94563190 15.65974828
1.72451366 9.28234800 5.78787176
3.85252572 9.48519780 15.67497954
1.74061504 11.74777770 5.80658034
0.26180187 9.28499220 5.82126886
2.41742482 11.93376750 15.64416480
3.83532631 12.90410340 6.09739812
1.73900140 8.32072800 15.24901730
0.31508140 13.05473070 15.19138104
2.40055351 8.11220940 6.22880390
0.29248738 8.32727280 15.24594610
2.41514648 12.92936910 6.15387190
3.84691283 8.12214600 6.20676078
1.74283677 13.08046290 15.19527042
0.29365681 13.96902030 6.79893192
2.42167397 7.28210100 14.56179648
3.82092765 14.09683020 14.53631498
1.71309561 7.10967840 6.94350294
3.86576889 7.24960800 14.56059066
1.73690496 14.00857140 6.78647904
0.28603027 7.11037470 6.95015200
2.39315511 14.09585820 14.47831220
3.83608825 14.77071150 7.66522900
1.74199425 6.42714360 13.68391750
0.31592188 14.91616380 13.54715296
2.40677636 6.29840370 7.86573260
0.30707032 6.42803610 13.68167768
2.43328072 14.86385550 7.66770202
3.83888424 6.30186720 7.86799706
1.74216017 14.98090260 13.53859892
0.32134182 15.42266250 8.79357666
2.45657259 5.80296900 12.60596392
3.88451173 15.73931160 12.59196532
1.72444532 5.72550240 8.95201714
3.88360427 5.81220540 12.58663736
1.74766290 15.52404630 8.74845136
0.30518145 5.72610570 8.94248586
2.41748925 15.62803620 12.47126826
3.87844052 15.58773720 10.02339338
1.75463324 5.46726480 11.41052572
0.31619711 15.77169180 11.26338444
2.43354082 5.44142670 10.15950298
0.31476129 5.46252300 11.41181778
2.44510847 15.94539930 9.95890258
3.85719596 5.43844710 10.18743968
1.73415028 15.87921420 11.25629758
8.07307492 10.50060000 5.59611272
5.96780954 10.67617500 15.83973908
4.53519693 10.72974750 15.82368898
6.65929848 10.52763810 5.58525770
4.54401143 11.74185540 5.72629002
6.69098223 9.47365020 15.70977166
8.11432134 11.93727270 15.77739526
5.96986348 9.29055000 5.76398416
8.11026208 9.46957950 15.71296210
5.95269348 11.73946290 5.64461194
4.54488081 9.27854280 5.75862562
6.67666772 11.88212790 15.75048398
8.08036282 12.93551820 5.85119436
6.00203649 8.30663640 15.27924552
4.53632199 13.06191660 15.20558512
6.68768695 8.13781080 6.20732904
4.56421865 8.30088420 15.27469746
6.65373098 12.93507210 5.92118538
8.09596321 8.12862690 6.22040804
5.96570596 13.05910830 15.38872698
4.52376953 13.97958540 6.71297352
6.69423994 7.26740400 14.57848964
8.11675319 14.12260680 14.79328004
5.97424557 7.12836480 6.91377236
8.11484953 7.26013950 14.57537576
5.94645091 13.92578610 6.65062552
4.54212681 7.10977530 6.93391732
6.68105032 14.08591770 14.77435432
8.13416663 14.60368440 7.66885438
5.98383833 6.43270950 13.66385900
4.52512358 14.95566510 13.70684480
6.67936307 6.29712930 7.85550436
4.57153783 6.41429220 13.63630664
6.69856865 14.63779740 7.61297350
8.11474311 6.30232950 7.85680478
6.00901686 14.91208680 13.74563322
4.54327074 15.27420600 8.78291810
6.68375638 5.82174420 12.59593456
8.09028351 15.25550730 12.52602780
5.97807805 5.71603020 8.97528280
8.09905942 5.81705310 12.59805140
5.99556714 15.23043750 8.74666584
4.54279474 5.72069460 8.97902962
6.71552122 15.13231800 12.51229298
8.11813869 15.36278250 10.07877332
5.98399983 5.47576890 11.42656570
4.63665616 15.79655760 11.30165696
6.67745550 5.43241350 10.19448276
4.57227410 5.47178760 11.40929460
6.68018859 15.38839440 10.02195304
8.09757872 5.43628290 10.18121962
6.02254325 15.47366700 11.33304546
12.35210412 10.51383600 5.60061304
10.22448663 10.68707700 15.90809880
8.80192544 10.69788900 15.87771856
10.92575227 10.51604310 5.59705630
8.80324923 11.73449190 5.59286574
10.93851859 9.46918830 15.70197442
12.35248866 11.90108460 15.77349290
10.20895679 9.28913220 5.80532986
12.35802182 9.46377150 15.70437088
10.23038257 11.74597650 5.58518268
8.78983572 9.29334420 5.78944146
10.93045532 11.88968910 15.81291206
12.36799334 12.92897580 6.05233904
10.23939750 8.31903540 15.27558450
8.81803753 13.07628690 15.40420552
10.92558482 8.13510960 6.24157094
8.81617518 8.30066160 15.27809822
10.95276153 12.90690990 5.96639846
12.34698032 8.11293060 6.26622216
10.22711534 13.03954560 15.41265858
8.82039288 13.90133190 6.60173096
10.93712680 7.27620270 14.58965684
12.34572283 14.03130090 14.65345706
10.21799535 7.10440680 6.94239590
12.37153563 7.26442170 14.57367450
10.24410225 13.89307470 6.63867248
8.80575214 7.12553340 6.92531004
10.96184259 13.97674050 14.67764606
12.34731692 14.73156390 7.64069328
10.22840887 6.42697530 13.67485702
8.77669591 14.78129640 13.66372062
10.92217887 6.29917080 7.86185730
8.81114522 6.42698970 13.66148366
10.95406798 14.63327070 7.63321042
12.34914663 6.28999680 7.87168030
10.27844582 14.82220500 13.77033614
8.82780267 14.93724000 8.88738510
10.93289975 5.81252490 12.60969292
12.35594782 15.39081570 12.58643430
10.23341384 5.72187270 8.96190966
12.36121034 5.80395420 12.60117716
10.25906361 14.91524970 8.85775748
8.80538919 5.71853040 8.97128936
10.91713956 15.26849220 12.52699910
12.28824804 15.38582460 10.05346892
10.23368737 5.46421080 11.40652722
8.81384958 15.67055070 11.31205108
10.92696182 5.43513540 10.16487802
8.80243680 5.47306290 11.41198960
10.95328683 15.25792920 10.04172290
12.34752364 5.43339180 10.17329038
10.25900615 15.43255560 11.27913226
16.61702179 10.52234040 5.67145370
14.50182620 10.67095860 15.85853324
13.06562455 10.66019490 15.85534060
15.17168128 10.51323720 5.64580544
13.06774360 11.74806270 5.69562114
15.19316248 9.45947430 15.68734530
16.63650226 11.91407520 15.66242502
14.48675009 9.28599930 5.83979352
16.63057538 9.46943340 15.68087488
14.48546353 11.76024660 5.68325956
13.05273328 9.28593600 5.80671740
15.20905306 11.90584950 15.68054092
16.60480848 12.94091460 6.12713222
14.50524949 8.30954520 15.25305166
13.07539479 13.02541260 15.31938826
15.16560565 8.14213440 6.26692132
13.06158773 8.31033000 15.26593354
15.16417867 12.91145160 6.12172132
16.59584370 8.11510590 6.26615594
14.48711933 13.05162180 15.23846456
13.05221988 13.91982870 6.75538094
15.17682191 7.28354700 14.57263610
16.62920348 14.05886310 14.46760986
14.47470899 7.10865210 6.95922854
16.61952164 7.28447250 14.57176182
14.45034000 13.90863000 6.82590656
13.05853555 7.12425030 6.95158838
15.21026618 14.05939560 14.52052822
16.58899797 14.78460690 7.73345606
14.49142084 6.42667350 13.67965764
13.05387959 14.91678540 13.72532502
15.18192735 6.29610210 7.85157186
13.06803821 6.42512940 13.67747128
15.14470381 14.78941380 7.70468974
16.59892427 6.29187330 7.86165446
14.47589032 14.93179470 13.65469886
12.95387539 15.52783740 8.72150224
15.18260157 5.81170860 12.62053342
16.59140602 15.47008380 12.46172598
14.47084693 5.71288620 8.95257880
16.60981056 5.80558890 12.61866430
14.43208047 15.38961330 8.77371352
13.04359119 5.71385160 8.96549588
15.17025413 15.39615000 12.48335704
16.60852621 15.68004060 10.01603812
14.47426070 5.46235500 11.41984382
13.01156642 15.90606690 11.31845418
15.17603855 5.42981340 10.16866114
13.04740310 5.46822090 11.41341806
15.15794273 15.66520920 10.02109856
16.60553200 5.43478680 10.15294720
14.48617532 15.59004090 11.28613662
7.80630174 18.80474220 9.28004880
9.66543245 19.26720900 10.61373808
8.40876406 17.03852280 11.21383692
4.16265587 17.62480380 15.64146408
9.09395892 18.44947260 13.51515308
6.64207765 17.85094650 13.13357166
3.24637338 17.15091150 9.61358772
5.17274657 18.85617660 9.55380998
4.76853145 19.13562450 11.82272872
5.60734919 16.94390340 11.17489670
4.07849142 16.90886970 13.48633528
10.79561761 16.75029660 12.68669974
10.99085326 17.52693690 9.99686908
2.60072902 18.25462560 11.59348806
9.20491112 16.82494620 8.50413102
6.53670179 16.83616170 8.88998462
10.88488478 18.16868670 7.48419056
13.17472579 16.88518710 7.84273556
6.36083101 16.40661360 15.14966486
12.90774759 17.27543640 11.58370400
10.83711546 17.63720160 15.14155214
13.01257316 16.85733960 14.29835286
9.04628956 15.57020580 14.40211014
14.10869542 18.19431030 9.62566748
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 3414455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 29263. kBytes
fftplans : 373760. kBytes
grid : 668304. kBytes
one-center: 3608. kBytes
wavefun : 2309520. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1701
Maximum index for augmentation-charges 5452 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1738
total energy-change (2. order) : 0.9280787E+04 (-0.4613790E+05)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415715.12641403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4148.70294490
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = 0.00261215
eigenvalues EBANDS = -9759.27419123
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9280.78676556 eV
energy without entropy = 9280.78415341 energy(sigma->0) = 9280.78589485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.9839661E+04 (-0.9489051E+04)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415715.12641403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4148.70294490
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = 0.05487838
eigenvalues EBANDS = -19598.98756195
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -558.87433893 eV
energy without entropy = -558.92921731 energy(sigma->0) = -558.89263172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.1533371E+04 (-0.1490031E+04)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415715.12641403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4148.70294490
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.05312444
eigenvalues EBANDS = -21132.25100434
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2092.24578414 eV
energy without entropy = -2092.19265970 energy(sigma->0) = -2092.22807600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.7501269E+02 (-0.7212002E+02)
number of electron 1168.0000000 magnetization
augmentation part 1168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415715.12641403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4148.70294490
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.02354312
eigenvalues EBANDS = -21207.29327389
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2167.25847238 eV
energy without entropy = -2167.23492925 energy(sigma->0) = -2167.25062467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.3187466E+01 (-0.3085228E+01)
number of electron 1167.9999423 magnetization
augmentation part 133.1221419 magnetization
Broyden mixing:
rms(total) = 0.17372E+02 rms(broyden)= 0.17371E+02
rms(prec ) = 0.18005E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415715.12641403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4148.70294490
PAW double counting = 60218.83923355 -59983.58560541
entropy T*S EENTRO = -0.01986005
eigenvalues EBANDS = -21210.48442296
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2170.44593837 eV
energy without entropy = -2170.42607832 energy(sigma->0) = -2170.43931836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.4319760E+03 (-0.8218892E+02)
number of electron 1167.9999594 magnetization
augmentation part 175.9765795 magnetization
Broyden mixing:
rms(total) = 0.13489E+03 rms(broyden)= 0.13489E+03
rms(prec ) = 0.13541E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0110
0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416310.75542752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4174.80370304
PAW double counting = 86725.93026480 -86620.02150777
entropy T*S EENTRO = 0.00095509
eigenvalues EBANDS = -20943.60806461
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2602.42189134 eV
energy without entropy = -2602.42284643 energy(sigma->0) = -2602.42220970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.1784825E+01 (-0.5729738E+02)
number of electron 1167.9999610 magnetization
augmentation part 174.5288527 magnetization
Broyden mixing:
rms(total) = 0.16926E+03 rms(broyden)= 0.16926E+03
rms(prec ) = 0.16970E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0344
0.0471 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416379.92454498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4177.35634023
PAW double counting = 89891.05952220 -89782.99385097
entropy T*S EENTRO = 0.04835505
eigenvalues EBANDS = -20877.41107300
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2600.63706585 eV
energy without entropy = -2600.68542090 energy(sigma->0) = -2600.65318420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.5295708E+02 (-0.4553401E+01)
number of electron 1167.9999602 magnetization
augmentation part 172.0798510 magnetization
Broyden mixing:
rms(total) = 0.21416E+03 rms(broyden)= 0.21416E+03
rms(prec ) = 0.21449E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0282
0.0467 0.0280 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416467.69526613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4179.43339010
PAW double counting = 89900.69661580 -89789.74430717
entropy T*S EENTRO = 0.01901496
eigenvalues EBANDS = -20741.61762322
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2547.67999004 eV
energy without entropy = -2547.69900500 energy(sigma->0) = -2547.68632836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1732
total energy-change (2. order) : 0.1120195E+02 (-0.9774615E+00)
number of electron 1167.9999598 magnetization
augmentation part 171.9940770 magnetization
Broyden mixing:
rms(total) = 0.21806E+03 rms(broyden)= 0.21806E+03
rms(prec ) = 0.21838E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0289
0.0439 0.0261 0.0228 0.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416486.18832467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4179.99674958
PAW double counting = 90778.80013002 -90667.21452861
entropy T*S EENTRO = -0.01288786
eigenvalues EBANDS = -20713.08736860
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2536.47804451 eV
energy without entropy = -2536.46515665 energy(sigma->0) = -2536.47374856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) : 0.1380614E+01 (-0.7169763E-01)
number of electron 1167.9999598 magnetization
augmentation part 171.9901599 magnetization
Broyden mixing:
rms(total) = 0.21823E+03 rms(broyden)= 0.21823E+03
rms(prec ) = 0.21855E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0732
0.0711 0.0711 0.0807 0.0807 0.0624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416487.70590218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4180.05426721
PAW double counting = 91008.16961215 -90896.56769469
entropy T*S EENTRO = -0.01771206
eigenvalues EBANDS = -20710.25818637
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2535.09743031 eV
energy without entropy = -2535.07971825 energy(sigma->0) = -2535.09152629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) : 0.1664861E+02 (-0.5178394E-01)
number of electron 1167.9999594 magnetization
augmentation part 171.7158726 magnetization
Broyden mixing:
rms(total) = 0.21814E+03 rms(broyden)= 0.21814E+03
rms(prec ) = 0.21845E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2753
0.4315 0.4315 0.3207 0.3207 0.0818 0.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416512.88334655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4180.25474544
PAW double counting = 91120.44631672 -91008.28373282
entropy T*S EENTRO = -0.06706615
eigenvalues EBANDS = -20669.14392618
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2518.44882392 eV
energy without entropy = -2518.38175777 energy(sigma->0) = -2518.42646853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) :-0.5963247E+03 (-0.8422412E+01)
number of electron 1167.9999796 magnetization
augmentation part 173.7822288 magnetization
Broyden mixing:
rms(total) = 0.29668E+03 rms(broyden)= 0.29668E+03
rms(prec ) = 0.29732E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2359
0.4297 0.4297 0.3210 0.3210 0.0818 0.0656 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415966.13566544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.32202016
PAW double counting = 150318.10689416 -150204.01653473
entropy T*S EENTRO = 0.11888697
eigenvalues EBANDS = -21818.39731024
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3114.77352349 eV
energy without entropy = -3114.89241046 energy(sigma->0) = -3114.81315248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) :-0.3979549E+01 (-0.4040181E+01)
number of electron 1167.9999808 magnetization
augmentation part 173.9801588 magnetization
Broyden mixing:
rms(total) = 0.29686E+03 rms(broyden)= 0.29686E+03
rms(prec ) = 0.29750E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2149
0.4314 0.4314 0.3201 0.3201 0.0818 0.0656 0.0344 0.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415965.86381967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.59596985
PAW double counting = 147258.15177335 -147143.91156916
entropy T*S EENTRO = 0.09726332
eigenvalues EBANDS = -21823.05087540
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3118.75307207 eV
energy without entropy = -3118.85033539 energy(sigma->0) = -3118.78549318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1672852E+01 (-0.1451740E+00)
number of electron 1167.9999813 magnetization
augmentation part 173.4362123 magnetization
Broyden mixing:
rms(total) = 0.30044E+03 rms(broyden)= 0.30044E+03
rms(prec ) = 0.30108E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1921
0.4319 0.4319 0.3199 0.3199 0.0818 0.0656 0.0387 0.0387 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415962.11414825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.67478160
PAW double counting = 147386.04569917 -147271.75286760
entropy T*S EENTRO = 0.02527544
eigenvalues EBANDS = -21828.53285045
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3120.42592446 eV
energy without entropy = -3120.45119990 energy(sigma->0) = -3120.43434961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1616565E+01 (-0.2993653E-01)
number of electron 1167.9999816 magnetization
augmentation part 173.2747865 magnetization
Broyden mixing:
rms(total) = 0.30351E+03 rms(broyden)= 0.30351E+03
rms(prec ) = 0.30415E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1833
0.4314 0.4314 0.3184 0.3184 0.0657 0.0817 0.0635 0.0635 0.0539 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415957.71265875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.70281230
PAW double counting = 147478.06783167 -147363.69324716
entropy T*S EENTRO = 0.02779029
eigenvalues EBANDS = -21834.66320297
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3122.04248899 eV
energy without entropy = -3122.07027928 energy(sigma->0) = -3122.05175242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) :-0.3818258E+01 (-0.4496014E-02)
number of electron 1167.9999820 magnetization
augmentation part 173.0599792 magnetization
Broyden mixing:
rms(total) = 0.30615E+03 rms(broyden)= 0.30615E+03
rms(prec ) = 0.30679E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1667
0.4314 0.4314 0.3184 0.3184 0.0657 0.0817 0.0636 0.0636 0.0531 0.0052
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415951.51318457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.63440366
PAW double counting = 145626.92068078 -145512.74731086
entropy T*S EENTRO = 0.01013995
eigenvalues EBANDS = -21844.39366140
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3125.86074680 eV
energy without entropy = -3125.87088675 energy(sigma->0) = -3125.86412678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.3152798E+00 (-0.8989218E-02)
number of electron 1167.9999820 magnetization
augmentation part 172.9545317 magnetization
Broyden mixing:
rms(total) = 0.30638E+03 rms(broyden)= 0.30638E+03
rms(prec ) = 0.30703E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1924
0.4345 0.4345 0.3162 0.3162 0.1819 0.1819 0.0819 0.0657 0.1401 0.1401
0.0108 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415951.30208561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.63875981
PAW double counting = 145448.77560022 -145334.59825576
entropy T*S EENTRO = -0.01378683
eigenvalues EBANDS = -21844.27388445
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3125.54546699 eV
energy without entropy = -3125.53168016 energy(sigma->0) = -3125.54087138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.6916473E+01 (-0.3389657E+00)
number of electron 1167.9999836 magnetization
augmentation part 173.2771039 magnetization
Broyden mixing:
rms(total) = 0.30362E+03 rms(broyden)= 0.30362E+03
rms(prec ) = 0.30428E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2276
0.4447 0.4447 0.3209 0.3209 0.3061 0.3061 0.2505 0.2505 0.0819 0.0657
0.1507 0.0107 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415960.72582657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4185.12504532
PAW double counting = 150630.67647405 -150515.56979181
entropy T*S EENTRO = 0.10697359
eigenvalues EBANDS = -21843.30300029
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3132.46194009 eV
energy without entropy = -3132.56891368 energy(sigma->0) = -3132.49759795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) : 0.9556663E+02 (-0.2345912E+01)
number of electron 1167.9999766 magnetization
augmentation part 173.1171449 magnetization
Broyden mixing:
rms(total) = 0.30414E+03 rms(broyden)= 0.30414E+03
rms(prec ) = 0.30472E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2970
0.7604 0.7604 0.3463 0.3463 0.3289 0.3289 0.3547 0.3547 0.0819 0.2412
0.0657 0.1730 0.0107 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416048.47481398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.89169491
PAW double counting = 176532.30676405 -176415.68598912
entropy T*S EENTRO = -0.16332000
eigenvalues EBANDS = -21660.99783634
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3036.89531484 eV
energy without entropy = -3036.73199485 energy(sigma->0) = -3036.84087485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) :-0.2859466E+02 (-0.4360660E+00)
number of electron 1167.9999779 magnetization
augmentation part 173.1129738 magnetization
Broyden mixing:
rms(total) = 0.30629E+03 rms(broyden)= 0.30629E+03
rms(prec ) = 0.30689E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2794
0.6457 0.6457 0.3312 0.3312 0.3400 0.3400 0.3529 0.3529 0.2576 0.0819
0.2612 0.0657 0.1699 0.0107 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416025.86886098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4185.46418720
PAW double counting = 189630.23770978 -189512.27889316
entropy T*S EENTRO = 0.11565435
eigenvalues EBANDS = -21714.38796209
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3065.48997927 eV
energy without entropy = -3065.60563362 energy(sigma->0) = -3065.52853072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.6030945E+02 (-0.1299213E+01)
number of electron 1167.9999795 magnetization
augmentation part 173.5180062 magnetization
Broyden mixing:
rms(total) = 0.29745E+03 rms(broyden)= 0.29745E+03
rms(prec ) = 0.29811E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3184
0.8073 0.8073 0.4135 0.4135 0.3054 0.3054 0.3667 0.3667 0.3475 0.3475
0.0819 0.2825 0.0657 0.1677 0.0107 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415983.93786189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.22273811
PAW double counting = 112259.78697461 -112147.25991704
entropy T*S EENTRO = 0.04028637
eigenvalues EBANDS = -21809.87983387
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3125.79942808 eV
energy without entropy = -3125.83971444 energy(sigma->0) = -3125.81285686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.7196059E+01 (-0.5678257E+00)
number of electron 1167.9999791 magnetization
augmentation part 173.5178822 magnetization
Broyden mixing:
rms(total) = 0.29645E+03 rms(broyden)= 0.29645E+03
rms(prec ) = 0.29710E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3258
0.8380 0.8380 0.3719 0.3809 0.3809 0.3282 0.3282 0.3836 0.3836 0.3397
0.3397 0.2951 0.0819 0.0657 0.1672 0.0107 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -415986.25243301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4183.97965105
PAW double counting = 109590.33021878 -109478.16247387
entropy T*S EENTRO = 0.02055506
eigenvalues EBANDS = -21799.74707269
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3118.60336905 eV
energy without entropy = -3118.62392410 energy(sigma->0) = -3118.61022073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) : 0.4006606E+02 (-0.1199156E+01)
number of electron 1167.9999780 magnetization
augmentation part 173.2445871 magnetization
Broyden mixing:
rms(total) = 0.29577E+03 rms(broyden)= 0.29577E+03
rms(prec ) = 0.29641E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3691
0.9561 0.8841 0.8841 0.4131 0.4131 0.4211 0.4211 0.3235 0.3235 0.3626
0.3626 0.0819 0.2738 0.2738 0.0657 0.1669 0.0107 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416066.52620660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4184.15371042
PAW double counting = 93702.13457055 -93592.62971700
entropy T*S EENTRO = -0.02599720
eigenvalues EBANDS = -21676.87185907
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3078.53731328 eV
energy without entropy = -3078.51131608 energy(sigma->0) = -3078.52864755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.1071385E+03 (-0.3324647E+01)
number of electron 1167.9999747 magnetization
augmentation part 172.5921635 magnetization
Broyden mixing:
rms(total) = 0.29457E+03 rms(broyden)= 0.29457E+03
rms(prec ) = 0.29512E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4199
1.2212 1.2212 0.7508 0.7508 0.4175 0.4175 0.3236 0.3236 0.4418 0.4418
0.0819 0.3707 0.3707 0.2987 0.2987 0.0657 0.1670 0.0107 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416120.33571786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4181.62459587
PAW double counting = 119296.56539135 -119192.98295229
entropy T*S EENTRO = 0.05611883
eigenvalues EBANDS = -21507.55440970
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2971.39878817 eV
energy without entropy = -2971.45490700 energy(sigma->0) = -2971.41749444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.6140694E+02 (-0.5900941E+01)
number of electron 1167.9999763 magnetization
augmentation part 174.0710915 magnetization
Broyden mixing:
rms(total) = 0.29143E+03 rms(broyden)= 0.29143E+03
rms(prec ) = 0.29202E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4018
1.2182 1.2182 0.7552 0.7552 0.4178 0.4178 0.3236 0.3236 0.4441 0.4441
0.3739 0.3739 0.0819 0.2981 0.2981 0.1670 0.0657 0.0050 0.0107 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416360.08488630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4191.76350171
PAW double counting = 713115.62323563 -712988.10829058
entropy T*S EENTRO = 0.04326480
eigenvalues EBANDS = -21363.27073878
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3032.80572788 eV
energy without entropy = -3032.84899268 energy(sigma->0) = -3032.82014948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.5271587E+02 (-0.1492599E+02)
number of electron 1167.9999746 magnetization
augmentation part 174.5979052 magnetization
Broyden mixing:
rms(total) = 0.26191E+03 rms(broyden)= 0.26191E+03
rms(prec ) = 0.26246E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3832
1.2201 1.2201 0.7556 0.7556 0.4179 0.4179 0.4440 0.4440 0.3236 0.3236
0.3741 0.3741 0.0819 0.2980 0.2980 0.0657 0.1670 0.0422 0.0050 0.0107
0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416529.45536787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4197.63624753
PAW double counting = 1039198.55483245 -1039059.45528858
entropy T*S EENTRO = -0.07196785
eigenvalues EBANDS = -21158.52649747
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2980.08985616 eV
energy without entropy = -2980.01788831 energy(sigma->0) = -2980.06586688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1423
total energy-change (2. order) : 0.1880807E+03 (-0.6890893E+03)
number of electron 1167.9999735 magnetization
augmentation part 177.6582104 magnetization
Broyden mixing:
rms(total) = 0.21662E+03 rms(broyden)= 0.21662E+03
rms(prec ) = 0.21722E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3723
1.2186 1.2186 0.7845 0.7845 0.4184 0.4184 0.4500 0.4500 0.3236 0.3236
0.3745 0.3745 0.0819 0.2959 0.2959 0.1670 0.0657 0.0533 0.0533 0.0050
0.0107 0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416564.08502937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4198.44981068
PAW double counting = 1131083.01390094 -1130940.22542264
entropy T*S EENTRO = 0.01217357
eigenvalues EBANDS = -20940.40272762
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2792.00910881 eV
energy without entropy = -2792.02128238 energy(sigma->0) = -2792.01316666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1426
total energy-change (2. order) :-0.7204350E+02 (-0.2141566E+02)
number of electron 1167.9999738 magnetization
augmentation part 174.9558400 magnetization
Broyden mixing:
rms(total) = 0.26529E+03 rms(broyden)= 0.26529E+03
rms(prec ) = 0.26582E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3688
1.2615 1.2615 0.8235 0.8235 0.4209 0.4209 0.4592 0.4592 0.3236 0.3236
0.3793 0.3793 0.2954 0.2954 0.0819 0.1669 0.0657 0.0836 0.0836 0.0050
0.0421 0.0107 0.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416596.21037992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4201.67693983
PAW double counting = 1660261.48441383 -1660114.36622617
entropy T*S EENTRO = 0.01881675
eigenvalues EBANDS = -20987.88436271
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2864.05261276 eV
energy without entropy = -2864.07142950 energy(sigma->0) = -2864.05888501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.1393056E+03 (-0.7002570E+01)
number of electron 1167.9999715 magnetization
augmentation part 174.1083054 magnetization
Broyden mixing:
rms(total) = 0.26698E+03 rms(broyden)= 0.26698E+03
rms(prec ) = 0.26740E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3582
1.2816 1.2816 0.7942 0.7942 0.4215 0.4215 0.4608 0.4608 0.3235 0.3235
0.3870 0.3870 0.2951 0.2951 0.0819 0.1669 0.0657 0.1303 0.0763 0.0763
0.0050 0.0107 0.0394 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -416915.53950119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4215.72325604
PAW double counting = 4014282.01658943 -4014111.14272503
entropy T*S EENTRO = 0.03566450
eigenvalues EBANDS = -20567.06843449
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2724.74696512 eV
energy without entropy = -2724.78262961 energy(sigma->0) = -2724.75885328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) : 0.2561619E+03 (-0.4947915E+01)
number of electron 1167.9999670 magnetization
augmentation part 172.0309946 magnetization
Broyden mixing:
rms(total) = 0.22787E+03 rms(broyden)= 0.22787E+03
rms(prec ) = 0.22818E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3478
1.2817 1.2817 0.7212 0.7212 0.4211 0.4211 0.4499 0.4499 0.4208 0.4208
0.3234 0.3234 0.2937 0.2937 0.0819 0.2034 0.1671 0.0657 0.1139 0.1139
0.0050 0.0460 0.0460 0.0107 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -417301.16687603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4225.71707069
PAW double counting = 4210916.09228728 -4210727.52902976
entropy T*S EENTRO = 0.03992323
eigenvalues EBANDS = -19952.96658807
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2468.58502703 eV
energy without entropy = -2468.62495025 energy(sigma->0) = -2468.59833477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.3168183E+03 (-0.9850508E+01)
number of electron 1167.9999600 magnetization
augmentation part 163.0791497 magnetization
Broyden mixing:
rms(total) = 0.12144E+03 rms(broyden)= 0.12144E+03
rms(prec ) = 0.12163E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
1.2465 1.2465 0.6674 0.6674 0.5554 0.5554 0.4217 0.4217 0.4257 0.4257
0.3233 0.3233 0.3101 0.3101 0.2814 0.2814 0.0819 0.1670 0.0657 0.1045
0.1045 0.0050 0.0454 0.0454 0.0107 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -417914.13866646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4240.16609054
PAW double counting = 3588592.90970730 -3588377.10010548
entropy T*S EENTRO = -0.10746527
eigenvalues EBANDS = -19064.72450814
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2151.76676189 eV
energy without entropy = -2151.65929662 energy(sigma->0) = -2151.73094013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.1064811E+03 (-0.1867054E+02)
number of electron 1167.9999588 magnetization
augmentation part 144.0677184 magnetization
Broyden mixing:
rms(total) = 0.88664E+02 rms(broyden)= 0.88664E+02
rms(prec ) = 0.88707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3826
1.6248 1.2351 1.2351 0.6450 0.6450 0.4193 0.4193 0.4327 0.4327 0.3233
0.3233 0.3895 0.3895 0.3198 0.3198 0.2988 0.0819 0.2259 0.1670 0.0657
0.1062 0.1062 0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -418588.50075102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4261.26146686
PAW double counting = 5141262.34160743 -5141010.21429034
entropy T*S EENTRO = -0.06855368
eigenvalues EBANDS = -18341.33330962
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2045.28564475 eV
energy without entropy = -2045.21709107 energy(sigma->0) = -2045.26279353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.5208895E+02 (-0.2067219E+02)
number of electron 1167.9999510 magnetization
augmentation part 147.9295296 magnetization
Broyden mixing:
rms(total) = 0.11645E+03 rms(broyden)= 0.11645E+03
rms(prec ) = 0.11650E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3875
1.8245 1.2322 1.2322 0.6483 0.6483 0.4188 0.4188 0.4410 0.4410 0.3233
0.3233 0.3981 0.3981 0.0819 0.2952 0.2952 0.3011 0.3011 0.2595 0.1670
0.0657 0.1062 0.1062 0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419182.07452044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4280.22805493
PAW double counting = 9046157.34331650 -9045901.88682144
entropy T*S EENTRO = 0.03434036
eigenvalues EBANDS = -17822.24714724
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2097.37459169 eV
energy without entropy = -2097.40893206 energy(sigma->0) = -2097.38603848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.3345775E+02 (-0.9225353E+01)
number of electron 1167.9999551 magnetization
augmentation part 145.2851152 magnetization
Broyden mixing:
rms(total) = 0.12784E+03 rms(broyden)= 0.12784E+03
rms(prec ) = 0.12788E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3842
1.7996 1.2302 1.2302 0.6557 0.6557 0.4190 0.4190 0.4533 0.4533 0.3233
0.3233 0.4125 0.4125 0.3557 0.3025 0.3025 0.0819 0.2930 0.2732 0.1670
0.1759 0.0657 0.1061 0.1061 0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419401.02154984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4285.28954328
PAW double counting = 10958262.14086452-10958007.16584351
entropy T*S EENTRO = -0.07695987
eigenvalues EBANDS = -17574.31107899
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2063.91683878 eV
energy without entropy = -2063.83987890 energy(sigma->0) = -2063.89118548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.2600399E+02 (-0.3071622E+01)
number of electron 1167.9999551 magnetization
augmentation part 145.7440423 magnetization
Broyden mixing:
rms(total) = 0.12980E+03 rms(broyden)= 0.12980E+03
rms(prec ) = 0.12982E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3825
1.7754 1.2343 1.2343 0.6645 0.6645 0.4193 0.4193 0.4712 0.4712 0.3233
0.3233 0.4293 0.4293 0.0819 0.3058 0.3058 0.3282 0.3282 0.2630 0.2173
0.2173 0.1670 0.0657 0.1061 0.1061 0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419375.21504604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4284.04314242
PAW double counting = 11313398.87011608-11313149.31348227
entropy T*S EENTRO = -0.06107487
eigenvalues EBANDS = -17567.46469373
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2037.91285278 eV
energy without entropy = -2037.85177791 energy(sigma->0) = -2037.89249449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.2369349E+01 (-0.2284857E+01)
number of electron 1167.9999551 magnetization
augmentation part 146.6295750 magnetization
Broyden mixing:
rms(total) = 0.13175E+03 rms(broyden)= 0.13175E+03
rms(prec ) = 0.13178E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3848
1.7073 1.2465 1.2465 0.6766 0.6766 0.5558 0.5558 0.4197 0.4197 0.3233
0.3233 0.4251 0.4251 0.3541 0.3541 0.0819 0.3075 0.2790 0.2790 0.2812
0.2812 0.1670 0.0657 0.1407 0.1061 0.1061 0.0050 0.0107 0.0456 0.0456
0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419356.42225268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4282.58021607
PAW double counting = 11737626.08299194-11737383.46105103
entropy T*S EENTRO = 0.02123015
eigenvalues EBANDS = -17580.31152198
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2040.28220190 eV
energy without entropy = -2040.30343205 energy(sigma->0) = -2040.28927862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.7893246E+01 (-0.2186517E+01)
number of electron 1167.9999533 magnetization
augmentation part 147.8885436 magnetization
Broyden mixing:
rms(total) = 0.13296E+03 rms(broyden)= 0.13296E+03
rms(prec ) = 0.13299E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3953
1.6956 1.2673 1.2673 0.6842 0.6842 0.7202 0.7202 0.4198 0.4198 0.3233
0.3233 0.4279 0.4279 0.3924 0.3924 0.0819 0.3370 0.2996 0.2996 0.2749
0.2749 0.2077 0.1670 0.0657 0.1061 0.1061 0.1385 0.0050 0.0107 0.0456
0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419323.80559260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4280.26937892
PAW double counting = 12060899.60579919-12060667.86817099
entropy T*S EENTRO = -0.00803999
eigenvalues EBANDS = -17591.81051634
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2032.38895618 eV
energy without entropy = -2032.38091619 energy(sigma->0) = -2032.38627618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2691345E+01 (-0.2396438E+01)
number of electron 1167.9999557 magnetization
augmentation part 147.5319403 magnetization
Broyden mixing:
rms(total) = 0.13314E+03 rms(broyden)= 0.13314E+03
rms(prec ) = 0.13316E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
1.6258 1.3147 1.3147 1.2631 1.2631 0.6737 0.6737 0.4196 0.4196 0.4388
0.4388 0.3233 0.3233 0.4217 0.4217 0.3576 0.3204 0.3204 0.0819 0.2804
0.2804 0.2400 0.1670 0.1664 0.0657 0.1061 0.1061 0.1404 0.0050 0.0107
0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419379.72165394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4280.07184030
PAW double counting = 12238950.91549498-12238725.16497423
entropy T*S EENTRO = -0.04881826
eigenvalues EBANDS = -17526.97768540
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2029.69761093 eV
energy without entropy = -2029.64879267 energy(sigma->0) = -2029.68133818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) : 0.1459508E+02 (-0.2505439E+01)
number of electron 1167.9999538 magnetization
augmentation part 146.9159560 magnetization
Broyden mixing:
rms(total) = 0.13188E+03 rms(broyden)= 0.13188E+03
rms(prec ) = 0.13190E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4321
1.7767 1.3234 1.3234 1.3524 1.3524 0.6725 0.6725 0.4196 0.4196 0.3233
0.3233 0.4405 0.4405 0.4340 0.4340 0.0819 0.3482 0.3278 0.3278 0.2958
0.2958 0.2339 0.2068 0.1670 0.0657 0.1061 0.1061 0.1474 0.1474 0.0050
0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419435.88503459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4280.46366887
PAW double counting = 12227515.96984255-12227300.58708806
entropy T*S EENTRO = -0.03919467
eigenvalues EBANDS = -17446.25291439
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2015.10253466 eV
energy without entropy = -2015.06333998 energy(sigma->0) = -2015.08946977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.6354083E+00 (-0.2412557E+01)
number of electron 1167.9999543 magnetization
augmentation part 146.6609364 magnetization
Broyden mixing:
rms(total) = 0.13077E+03 rms(broyden)= 0.13077E+03
rms(prec ) = 0.13079E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4361
2.0090 1.3272 1.3272 1.3371 1.3371 0.6718 0.6718 0.4196 0.4196 0.3233
0.3233 0.4447 0.4447 0.4740 0.4740 0.3708 0.3708 0.3168 0.3168 0.3212
0.0819 0.2415 0.1999 0.1999 0.1670 0.0657 0.1061 0.1061 0.1348 0.1348
0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419461.14341155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4280.81264402
PAW double counting = 12072496.98809493-12072285.10303270
entropy T*S EENTRO = 0.05238465
eigenvalues EBANDS = -17417.30199132
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2014.46712633 eV
energy without entropy = -2014.51951098 energy(sigma->0) = -2014.48458788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) : 0.1259927E+01 (-0.1241064E+01)
number of electron 1167.9999534 magnetization
augmentation part 146.6801277 magnetization
Broyden mixing:
rms(total) = 0.12813E+03 rms(broyden)= 0.12813E+03
rms(prec ) = 0.12814E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4354
2.0163 1.3287 1.3287 1.3560 1.3560 0.6711 0.6711 0.4195 0.4195 0.5107
0.5107 0.4476 0.4476 0.3233 0.3233 0.3786 0.3786 0.3477 0.3275 0.3275
0.0819 0.2335 0.2196 0.2196 0.1975 0.1670 0.0657 0.1061 0.1061 0.1316
0.1316 0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419525.86649184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4280.86844982
PAW double counting = 11647233.31929176-11647024.45879719
entropy T*S EENTRO = -0.08032276
eigenvalues EBANDS = -17348.21751475
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2013.20719934 eV
energy without entropy = -2013.12687658 energy(sigma->0) = -2013.18042508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) : 0.1005554E+01 (-0.1512819E+01)
number of electron 1167.9999543 magnetization
augmentation part 146.6007320 magnetization
Broyden mixing:
rms(total) = 0.12456E+03 rms(broyden)= 0.12456E+03
rms(prec ) = 0.12457E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4397
1.9656 1.3310 1.3310 1.4239 1.4239 0.6707 0.6707 0.6217 0.6217 0.4196
0.4196 0.3233 0.3233 0.4410 0.4410 0.4053 0.4053 0.3445 0.3278 0.3278
0.0819 0.2551 0.2551 0.2323 0.1670 0.1854 0.1854 0.0657 0.1061 0.1061
0.1327 0.1327 0.0050 0.0107 0.0175 0.0456 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419532.00524109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4280.65774529
PAW double counting = 11026679.95012679-11026472.50221154
entropy T*S EENTRO = -0.00933715
eigenvalues EBANDS = -17339.52091287
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2012.20164494 eV
energy without entropy = -2012.19230779 energy(sigma->0) = -2012.19853256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) : 0.7821068E+01 (-0.7637908E+00)
number of electron 1167.9999537 magnetization
augmentation part 146.0102244 magnetization
Broyden mixing:
rms(total) = 0.11790E+03 rms(broyden)= 0.11790E+03
rms(prec ) = 0.11791E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4409
1.9428 1.4955 1.4955 1.3319 1.3319 0.6706 0.6706 0.6994 0.6994 0.4196
0.4196 0.3233 0.3233 0.4391 0.4391 0.4121 0.4121 0.3427 0.3288 0.3288
0.0819 0.2693 0.2693 0.2315 0.1892 0.1892 0.1671 0.1671 0.0657 0.1061
0.1061 0.1310 0.1310 0.0050 0.0107 0.0175 0.0456 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419528.37134406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4279.67196991
PAW double counting = 9936424.14047308 -9936220.08118349
entropy T*S EENTRO = -0.00897685
eigenvalues EBANDS = -17330.95970078
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2004.38057656 eV
energy without entropy = -2004.37159971 energy(sigma->0) = -2004.37758427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) : 0.2635577E+01 (-0.1524673E+01)
number of electron 1167.9999548 magnetization
augmentation part 145.0580162 magnetization
Broyden mixing:
rms(total) = 0.11167E+03 rms(broyden)= 0.11167E+03
rms(prec ) = 0.11168E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4454
2.0179 1.5356 1.5356 1.3325 1.3325 0.6708 0.6708 0.7604 0.7604 0.4196
0.4196 0.3233 0.3233 0.4386 0.4386 0.4267 0.4267 0.3345 0.3331 0.3331
0.3164 0.3164 0.0819 0.2329 0.2148 0.2148 0.1881 0.1670 0.1061 0.1061
0.0657 0.1377 0.1324 0.1324 0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419553.25972135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4278.71799747
PAW double counting = 8805038.20602721 -8804837.18791807
entropy T*S EENTRO = -0.06277494
eigenvalues EBANDS = -17299.38679600
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2001.74500006 eV
energy without entropy = -2001.68222511 energy(sigma->0) = -2001.72407508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.7545091E+01 (-0.1613948E+01)
number of electron 1167.9999539 magnetization
augmentation part 145.2671598 magnetization
Broyden mixing:
rms(total) = 0.10277E+03 rms(broyden)= 0.10277E+03
rms(prec ) = 0.10278E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4606
1.9936 1.7321 1.7321 1.3332 1.3332 0.8803 0.8803 0.6715 0.6715 0.4196
0.4196 0.3233 0.3233 0.4425 0.4425 0.4686 0.4686 0.3742 0.3742 0.3356
0.3235 0.3235 0.0819 0.2478 0.2478 0.2304 0.1893 0.1893 0.1670 0.1061
0.1061 0.0657 0.1348 0.1348 0.1326 0.0050 0.0107 0.0456 0.0456 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419599.04112544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4277.75197454
PAW double counting = 7609200.84759217 -7609006.08627032
entropy T*S EENTRO = -0.02143420
eigenvalues EBANDS = -17238.87883163
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1994.19990924 eV
energy without entropy = -1994.17847505 energy(sigma->0) = -1994.19276451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.8046561E-01 (-0.2581888E+01)
number of electron 1167.9999531 magnetization
augmentation part 146.0964457 magnetization
Broyden mixing:
rms(total) = 0.92325E+02 rms(broyden)= 0.92325E+02
rms(prec ) = 0.92341E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4761
2.0336 2.0336 1.9154 1.3331 1.3331 0.9733 0.9733 0.6717 0.6717 0.4196
0.4196 0.5151 0.5151 0.4427 0.4427 0.3233 0.3233 0.4002 0.4002 0.3233
0.3233 0.3289 0.0819 0.2719 0.2719 0.2337 0.1955 0.1955 0.1670 0.1837
0.1061 0.1061 0.0657 0.1343 0.1343 0.1303 0.0050 0.0107 0.0456 0.0456
0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419551.48943275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4275.00969253
PAW double counting = 6204373.54500243 -6204186.87825504
entropy T*S EENTRO = -0.05543720
eigenvalues EBANDS = -17275.64013046
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1994.28037485 eV
energy without entropy = -1994.22493765 energy(sigma->0) = -1994.26189578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1402
total energy-change (2. order) : 0.3875303E+02 (-0.6785397E+02)
number of electron 1167.9999531 magnetization
augmentation part 146.1833808 magnetization
Broyden mixing:
rms(total) = 0.82138E+02 rms(broyden)= 0.82138E+02
rms(prec ) = 0.82164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4658
2.0403 2.0403 1.9131 1.3331 1.3331 0.9775 0.9775 0.6717 0.6717 0.4196
0.4196 0.5175 0.5175 0.4427 0.4427 0.3233 0.3233 0.4006 0.4006 0.3232
0.3232 0.3281 0.0819 0.2720 0.2720 0.2336 0.1954 0.1954 0.1670 0.1838
0.1061 0.1061 0.0657 0.1342 0.1342 0.1304 0.0050 0.0107 0.0456 0.0456
0.0226 0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419505.90361759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4272.29641250
PAW double counting = 4896444.90490404 -4896262.95977627
entropy T*S EENTRO = -0.09531894
eigenvalues EBANDS = -17274.99813262
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1955.52734325 eV
energy without entropy = -1955.43202431 energy(sigma->0) = -1955.49557027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1402
total energy-change (2. order) :-0.3141373E+02 (-0.8471621E+01)
number of electron 1167.9999532 magnetization
augmentation part 145.8912225 magnetization
Broyden mixing:
rms(total) = 0.80739E+02 rms(broyden)= 0.80739E+02
rms(prec ) = 0.80753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4817
2.3301 2.3301 1.7977 1.3326 1.3326 1.0638 1.0638 0.6716 0.6716 0.5753
0.5753 0.4196 0.4196 0.3233 0.3233 0.4418 0.4418 0.4133 0.4133 0.0819
0.3286 0.3286 0.3141 0.3141 0.3063 0.2455 0.2040 0.2040 0.1956 0.1956
0.1670 0.1061 0.1061 0.0657 0.0050 0.1352 0.1352 0.1295 0.0107 0.0871
0.0175 0.0456 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419505.14231076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4272.21045392
PAW double counting = 4820369.14742095 -4820188.74499218
entropy T*S EENTRO = -0.03638058
eigenvalues EBANDS = -17305.60345518
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1986.94107819 eV
energy without entropy = -1986.90469761 energy(sigma->0) = -1986.92895133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.6191384E+01 (-0.8415396E+00)
number of electron 1167.9999538 magnetization
augmentation part 145.4387261 magnetization
Broyden mixing:
rms(total) = 0.71466E+02 rms(broyden)= 0.71466E+02
rms(prec ) = 0.71474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4760
2.3611 2.3611 1.7898 1.3326 1.3326 1.0711 1.0711 0.6716 0.6716 0.5917
0.5917 0.4196 0.4196 0.3233 0.3233 0.4415 0.4415 0.4159 0.4159 0.0819
0.3343 0.3343 0.3165 0.3165 0.3066 0.2433 0.2142 0.2142 0.1901 0.1901
0.1670 0.1061 0.1061 0.0657 0.0050 0.0107 0.0175 0.0456 0.0456 0.0592
0.1368 0.1368 0.1300 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419474.18490397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4270.21458757
PAW double counting = 3814922.97072233 -3814748.26008365
entropy T*S EENTRO = -0.02499196
eigenvalues EBANDS = -17322.69321042
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1980.74969447 eV
energy without entropy = -1980.72470251 energy(sigma->0) = -1980.74136382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1248770E+01 (-0.3989312E+00)
number of electron 1167.9999523 magnetization
augmentation part 145.2572225 magnetization
Broyden mixing:
rms(total) = 0.67273E+02 rms(broyden)= 0.67273E+02
rms(prec ) = 0.67282E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4775
2.4550 2.2862 1.2024 1.2024 1.3373 0.9776 0.9776 0.6771 0.6771 0.7533
0.7533 0.3104 0.3104 0.4763 0.4763 0.4159 0.4159 0.3484 0.3178 0.3178
0.2847 0.2847 0.0494 0.2394 0.2109 0.1930 0.1930 0.0300 0.0300 0.0049
0.0107 0.0174 0.0413 0.0550 0.0730 0.1656 0.1333 0.1333 0.1346 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419457.58086055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4268.89779949
PAW double counting = 3392412.58317937 -3392239.12069004
entropy T*S EENTRO = -0.07732111
eigenvalues EBANDS = -17335.43121698
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1979.50092419 eV
energy without entropy = -1979.42360308 energy(sigma->0) = -1979.47515049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) :-0.1501316E+02 (-0.6538707E+01)
number of electron 1167.9999526 magnetization
augmentation part 145.2614606 magnetization
Broyden mixing:
rms(total) = 0.50211E+02 rms(broyden)= 0.50211E+02
rms(prec ) = 0.50271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4874
2.4505 2.3745 1.7842 1.2169 1.2169 0.9090 0.9090 0.8430 0.8430 0.6499
0.6499 0.3094 0.3094 0.4706 0.4706 0.4516 0.4516 0.3486 0.3207 0.3207
0.2983 0.2983 0.0464 0.2576 0.0283 0.0283 0.0049 0.0107 0.0174 0.0407
0.0564 0.2236 0.2236 0.0730 0.1888 0.1888 0.1665 0.1348 0.1348 0.1345
0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419281.25681845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4260.38141927
PAW double counting = 1942922.21103190 -1942762.08312388
entropy T*S EENTRO = -0.05208980
eigenvalues EBANDS = -17504.94268982
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1994.51408515 eV
energy without entropy = -1994.46199535 energy(sigma->0) = -1994.49672188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.2911886E+03 (-0.2310751E+03)
number of electron 1167.9999518 magnetization
augmentation part 141.4472431 magnetization
Broyden mixing:
rms(total) = 0.12520E+03 rms(broyden)= 0.12520E+03
rms(prec ) = 0.12523E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4769
2.4569 2.3729 1.7765 1.2157 1.2157 0.9227 0.9227 0.8329 0.8329 0.6511
0.6511 0.3125 0.3125 0.4693 0.4693 0.4561 0.4561 0.3667 0.3227 0.3227
0.2962 0.2962 0.0463 0.2571 0.2237 0.2237 0.1890 0.1890 0.0265 0.0265
0.0049 0.0091 0.0107 0.0172 0.0410 0.0554 0.0731 0.1666 0.1410 0.1350
0.1350 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419187.74748643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4259.15618371
PAW double counting = 1308913.26429456 -1308754.33098764
entropy T*S EENTRO = -0.05216550
eigenvalues EBANDS = -17887.22068602
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2285.70266169 eV
energy without entropy = -2285.65049618 energy(sigma->0) = -2285.68527319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1546
total energy-change (2. order) : 0.3011820E+03 (-0.1836193E+03)
number of electron 1167.9999520 magnetization
augmentation part 145.0641226 magnetization
Broyden mixing:
rms(total) = 0.39545E+02 rms(broyden)= 0.39545E+02
rms(prec ) = 0.39595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4782
2.4558 2.4558 1.8333 1.1907 1.1907 0.9353 0.9353 0.8282 0.8282 0.6675
0.6675 0.3164 0.3164 0.5235 0.5235 0.4645 0.4645 0.3876 0.3219 0.3219
0.2989 0.2989 0.0471 0.2624 0.2380 0.2380 0.1973 0.1928 0.1928 0.0259
0.0259 0.0049 0.0092 0.0108 0.0172 0.0403 0.0564 0.0729 0.1666 0.1410
0.1348 0.1348 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419170.20820903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4258.87847178
PAW double counting = 1243871.43268419 -1243713.12139087
entropy T*S EENTRO = -0.05582988
eigenvalues EBANDS = -17602.67460184
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1984.52069001 eV
energy without entropy = -1984.46486014 energy(sigma->0) = -1984.50208005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.3115111E+01 (-0.8625786E+01)
number of electron 1167.9999525 magnetization
augmentation part 145.4544774 magnetization
Broyden mixing:
rms(total) = 0.31719E+02 rms(broyden)= 0.31719E+02
rms(prec ) = 0.31767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4832
2.4609 2.4609 1.8117 1.1828 1.1828 0.9474 0.9474 0.7121 0.7121 0.8280
0.8280 0.3182 0.3182 0.6035 0.6035 0.4798 0.4798 0.5082 0.3231 0.3231
0.3102 0.3102 0.0465 0.2805 0.2805 0.2477 0.0262 0.0262 0.0049 0.0093
0.0108 0.0172 0.0408 0.0560 0.0729 0.2201 0.1891 0.1891 0.1874 0.1662
0.1413 0.1348 0.1348 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419188.63615992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4258.38576854
PAW double counting = 836030.61917131 -835871.68017395
entropy T*S EENTRO = -0.06617509
eigenvalues EBANDS = -17587.48641767
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1987.63580115 eV
energy without entropy = -1987.56962606 energy(sigma->0) = -1987.61374279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.6218171E+01 (-0.2026351E+01)
number of electron 1167.9999522 magnetization
augmentation part 144.7695541 magnetization
Broyden mixing:
rms(total) = 0.26574E+02 rms(broyden)= 0.26574E+02
rms(prec ) = 0.26607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
2.5219 2.5219 2.1669 1.4734 1.4734 1.1112 0.8699 0.8699 0.5425 0.5425
0.4763 0.4763 0.4825 0.4825 0.3887 0.3259 0.3005 0.3005 0.0288 0.0103
0.0199 0.0199 0.0097 0.0195 0.0195 0.0194 0.0474 0.0474 0.2206 0.2206
0.2348 0.2348 0.0767 0.1868 0.1868 0.1818 0.1672 0.1312 0.1333 0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419237.41982990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4259.31059926
PAW double counting = 622041.63489597 -621881.65156806
entropy T*S EENTRO = 0.05522146
eigenvalues EBANDS = -17534.57513487
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1981.41763052 eV
energy without entropy = -1981.47285197 energy(sigma->0) = -1981.43603767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.5091803E+01 (-0.3017251E+01)
number of electron 1167.9999539 magnetization
augmentation part 142.1731599 magnetization
Broyden mixing:
rms(total) = 0.19106E+02 rms(broyden)= 0.19106E+02
rms(prec ) = 0.19192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4878
2.5034 2.5034 2.2055 1.4683 1.4683 1.0737 0.8537 0.8537 0.5435 0.5435
0.5105 0.5105 0.4993 0.4993 0.4124 0.3046 0.3046 0.3034 0.2596 0.2469
0.2469 0.2284 0.2284 0.0219 0.0105 0.0208 0.0208 0.0096 0.0191 0.0191
0.0188 0.0443 0.0463 0.0752 0.1892 0.1892 0.1804 0.1630 0.1259 0.1360
0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419112.00672033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4255.18087671
PAW double counting = 384220.23553113 -384047.26383083
entropy T*S EENTRO = -0.10656105
eigenvalues EBANDS = -17673.77691496
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1986.50943368 eV
energy without entropy = -1986.40287264 energy(sigma->0) = -1986.47391334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) :-0.6140556E+00 (-0.2400745E+01)
number of electron 1167.9999524 magnetization
augmentation part 143.1097472 magnetization
Broyden mixing:
rms(total) = 0.18174E+02 rms(broyden)= 0.18174E+02
rms(prec ) = 0.18271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5020
2.5015 2.5015 2.2538 1.4449 1.4449 1.0097 1.0097 0.8590 0.8590 0.5470
0.5470 0.5339 0.5339 0.4780 0.4780 0.4565 0.4565 0.2862 0.2862 0.0279
0.0096 0.0189 0.0189 0.0096 0.0192 0.0192 0.0188 0.0443 0.0464 0.0745
0.2319 0.2319 0.2495 0.2365 0.2259 0.1897 0.1897 0.1734 0.1646 0.1262
0.1359 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419097.76617097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4254.86976920
PAW double counting = 357508.46620854 -357341.57007117
entropy T*S EENTRO = -0.06099416
eigenvalues EBANDS = -17682.29041638
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1987.12348931 eV
energy without entropy = -1987.06249515 energy(sigma->0) = -1987.10315792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1596710E+02 (-0.4528464E+01)
number of electron 1167.9999518 magnetization
augmentation part 144.1318634 magnetization
Broyden mixing:
rms(total) = 0.18340E+02 rms(broyden)= 0.18340E+02
rms(prec ) = 0.18499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
2.5018 2.4902 2.2994 1.5235 1.4164 1.4164 1.0335 0.8558 0.8558 0.5409
0.5409 0.6263 0.4999 0.4999 0.5152 0.5152 0.3746 0.3172 0.3089 0.3089
0.0257 0.0097 0.0186 0.0186 0.0096 0.0192 0.0192 0.0189 0.0421 0.0479
0.0744 0.2550 0.2269 0.2269 0.2178 0.1888 0.1888 0.1928 0.1264 0.1358
0.1358 0.1704 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419233.81169296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4256.93938801
PAW double counting = 354357.31283405 -354197.41540864
entropy T*S EENTRO = 0.02401175
eigenvalues EBANDS = -17557.36791097
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2003.09059313 eV
energy without entropy = -2003.11460488 energy(sigma->0) = -2003.09859705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) : 0.1103465E+02 (-0.3997921E+01)
number of electron 1167.9999544 magnetization
augmentation part 145.1464284 magnetization
Broyden mixing:
rms(total) = 0.18366E+02 rms(broyden)= 0.18366E+02
rms(prec ) = 0.18464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5217
2.4960 2.4960 2.3078 1.8524 1.4493 1.4493 1.0523 0.8584 0.8584 0.7983
0.5413 0.5413 0.5177 0.5177 0.4983 0.4983 0.4175 0.4175 0.2918 0.2918
0.0256 0.0096 0.0199 0.0199 0.0097 0.0194 0.0194 0.0191 0.0465 0.0465
0.0737 0.2590 0.2590 0.2274 0.2274 0.2049 0.2049 0.1874 0.1874 0.1259
0.1362 0.1362 0.1729 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419375.82934442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4260.31788778
PAW double counting = 365446.01408166 -365291.21661564
entropy T*S EENTRO = -0.04056364
eigenvalues EBANDS = -17402.52957349
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1992.05594211 eV
energy without entropy = -1992.01537847 energy(sigma->0) = -1992.04242090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.1294666E+01 (-0.2140005E+01)
number of electron 1167.9999544 magnetization
augmentation part 145.1464284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 753.30788680
Ewald energy TEWEN = 354052.47301518
-Hartree energ DENC = -419457.21896513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4262.06602044
PAW double counting = 300867.58747006 -300714.23421821
entropy T*S EENTRO = 0.00009305
eigenvalues EBANDS = -17320.18986154
atomic energy EATOM = 75565.44728366
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1990.76127568 eV
energy without entropy = -1990.76136874 energy(sigma->0) = -1990.76130670
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -57.9450 2 -58.1529 3 -58.2528 4 -57.9363 5 -58.1444
6 -57.9459 7 -57.9693 8 -57.8508 9 -57.7985 10 -58.0565
11 -57.9688 12 -58.0276 13 -58.0210 14 -57.6997 15 -58.0926
16 -57.7963 17 -57.8148 18 -58.0515 19 -57.7287 20 -58.0266
21 -58.0330 22 -56.9003 23 -57.9484 24 -58.0013 25 -56.6986
26 -58.0314 27 -58.2264 28 -57.9878 29 -58.0339 30 -56.8016
31 -57.9453 32 -58.2258 33 -57.0368 34 -58.1733 35 -57.9717
36 -58.1138 37 -58.0624 38 -57.1822 39 -59.6262 40 -58.5604
41 -56.9644 42 -58.2578 43 -58.6636 44 -58.5766 45 -58.8757
46 -57.9674 47 -58.0439 48 -58.3129 49 -58.2218 50 -59.5928
51 -58.1090 52 -58.2785 53 -57.9629 54 -57.9580 55 -57.9725
56 -57.9248 57 -58.0386 58 -57.8066 59 -58.1194 60 -57.7352
61 -57.9255 62 -58.0171 63 -57.7799 64 -58.1027 65 -58.1182
66 -57.2143 67 -57.9719 68 -57.4723 69 -57.2566 70 -58.0372
71 -57.4988 72 -58.0738 73 -57.9445 74 -56.4850 75 -58.9386
76 -57.4090 77 -56.6649 78 -57.9312 79 -57.6699 80 -58.4104
81 -58.2088 82 -56.2620 83 -58.2912 84 -57.5646 85 -56.2841
86 -58.1127 87 -57.6887 88 -58.4144 89 -58.5309 90 -56.7874
91 -58.8712 92 -57.8608 93 -56.7597 94 -58.4245 95 -58.0298
96 -58.8410 97 -58.7108 98 -57.5532 99 -59.4595 100 -57.8676
101 -57.6620 102 -58.7262 103 -57.9074 104 -59.2584 105 -58.0970
106 -58.2387 107 -58.1440 108 -58.1148 109 -58.1836 110 -58.2357
111 -58.3038 112 -57.9564 113 -58.2591 114 -58.1865 115 -57.8374
116 -58.2647 117 -58.1046 118 -57.7757 119 -58.2524 120 -57.8565
121 -57.5914 122 -58.1458 123 -57.9267 124 -58.2124 125 -57.9852
126 -57.2098 127 -58.1943 128 -57.7560 129 -57.3692 130 -57.9017
131 -57.5377 132 -58.2858 133 -57.8557 134 -56.6272 135 -68.3762
136 -58.0603 137 -56.3991 138 -58.1591 139 -58.2123 140 -59.7452
141 -58.5375 142 -57.2421 143 -58.9488 144 -58.1860 145 -57.4968
146 -58.2637 147 -58.0809 148 -59.6149 149 -57.8800 150 -57.7427
151 -59.6552 152 -58.1679 153 -57.4766 154 -58.4459 155 -58.3192
156 -58.2051 157 -58.0496 158 -58.3498 159 -58.3548 160 -58.1090
161 -58.2148 162 -58.2921 163 -58.2489 164 -58.0469 165 -58.2064
166 -58.1478 167 -58.0370 168 -58.3188 169 -58.0699 170 -57.9570
171 -58.2671 172 -58.0006 173 -57.9865 174 -58.1295 175 -58.0765
176 -58.2238 177 -58.0232 178 -57.4143 179 -58.0053 180 -58.1280
181 -57.3203 182 -57.9503 183 -58.0255 184 -58.1171 185 -57.9532
186 -57.1820 187 -58.6034 188 -58.4827 189 -57.1721 190 -57.9772
191 -58.5221 192 -58.3373 193 -58.3099 194 -57.7460 195 -57.9370
196 -58.6190 197 -57.7103 198 -57.9022 199 -58.4899 200 -58.2161
201 -57.9136 202 -58.3194 203 -59.9418 204 -58.5812 205 -58.1298
206 -58.1536 207 -58.5721 208 -58.2380 209 -80.3356 210 -86.9014
211 -80.5242 212 -81.4701 213 -81.8380 214 -80.9343 215 -83.1820
216 -81.2146 217 -80.9531 218 -83.4671 219 -82.8551 220 -82.1763
221 -81.2585 222 -81.5003 223 -81.1911 224 -81.2751 225 -82.5337
226 -81.0926 227 -81.2835 228 -81.8138 229 -80.9822 230 -80.2655
231 -84.3879 232 -80.6614
E-fermi : -2.1717 XC(G=0): -3.0037 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -52.6070 2.00000
2 -50.4221 2.00000
3 -50.2356 2.00000
4 -50.1984 2.00000
5 -48.4021 2.00000
6 -48.1199 2.00000
7 -47.6451 2.00000
8 -47.4948 2.00000
9 -46.9960 2.00000
10 -46.8451 2.00000
11 -46.8411 2.00000
12 -46.7435 2.00000
13 -46.5452 2.00000
14 -46.4092 2.00000
15 -46.1304 2.00000
16 -45.8678 2.00000
17 -45.6881 2.00000
18 -45.6588 2.00000
19 -45.6517 2.00000
20 -45.5325 2.00000
21 -45.4905 2.00000
22 -45.3996 2.00000
23 -45.3682 2.00000
24 -45.2067 2.00000
25 -44.9773 2.00000
26 -44.9160 2.00000
27 -44.8893 2.00000
28 -44.8241 2.00000
29 -44.8015 2.00000
30 -44.7555 2.00000
31 -44.7199 2.00000
32 -44.6785 2.00000
33 -44.6469 2.00000
34 -44.5875 2.00000
35 -44.5652 2.00000
36 -44.5489 2.00000
37 -44.5069 2.00000
38 -44.4887 2.00000
39 -44.4804 2.00000
40 -44.4780 2.00000
41 -44.4169 2.00000
42 -44.3910 2.00000
43 -44.3386 2.00000
44 -44.3229 2.00000
45 -44.3151 2.00000
46 -44.3026 2.00000
47 -44.2521 2.00000
48 -44.2036 2.00000
49 -44.1450 2.00000
50 -44.1403 2.00000
51 -44.1071 2.00000
52 -44.0664 2.00000
53 -44.0033 2.00000
54 -43.8950 2.00000
55 -43.8919 2.00000
56 -43.8698 2.00000
57 -43.8366 2.00000
58 -43.7969 2.00000
59 -43.7236 2.00000
60 -43.6968 2.00000
61 -43.6888 2.00000
62 -43.6758 2.00000
63 -43.6647 2.00000
64 -43.6233 2.00000
65 -43.6138 2.00000
66 -43.5994 2.00000
67 -43.5307 2.00000
68 -43.3966 2.00000
69 -43.3907 2.00000
70 -43.2843 2.00000
71 -43.2817 2.00000
72 -42.9424 2.00000
73 -22.5840 2.00000
74 -22.3130 2.00000
75 -22.1926 2.00000
76 -22.1466 2.00000
77 -22.0693 2.00000
78 -21.9867 2.00000
79 -21.8799 2.00000
80 -21.8476 2.00000
81 -21.7172 2.00000
82 -21.6832 2.00000
83 -21.6402 2.00000
84 -21.5688 2.00000
85 -21.5006 2.00000
86 -21.4059 2.00000
87 -21.3277 2.00000
88 -21.2541 2.00000
89 -21.1570 2.00000
90 -21.0818 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 753.30789 753.30789 753.30789
Ewald 385203.74573************ 80766.34278 -1745.42691 4372.10619 -2260.31726
Hartree391132.13825-83279.37131109774.83407 -1399.78565 3501.42377 -2337.66415
E(xc) -4837.75877 -4887.38460 -4895.97447 -0.10260 1.40588 0.39057
Local ************180501.81448************ 3148.59678 -7737.82075 4640.56493
n-local -1353.23531 -1232.16270 -1321.06522 13.16952 20.90756 -1.51602
augment 1734.39719 1680.89678 1729.45265 -6.32766 -24.98817 -5.07259
Kinetic 17926.93442 18683.71968 18752.92908 6.47961 -23.95222 -14.61252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 103.6985176 302.7705536 94.5324332 16.6030858 109.0822626 21.7729542
in kB 14.8077909 43.2345915 13.4989057 2.3708634 15.5765711 3.1091028
external PRESSURE = 23.8470960 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
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0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.218E+02 0.166E+03 0.370E+03 -.234E+02 -.165E+03 -.371E+03 -.275E+00 0.360E+00 -.515E-02 0.107E+01 -.984E+00 0.402E+00
0.230E+02 0.171E+03 -.372E+03 -.253E+02 -.170E+03 0.372E+03 -.770E+00 0.498E+00 0.138E+00 0.132E+01 -.705E+00 -.538E+00
0.420E+01 0.166E+03 -.385E+03 -.292E+01 -.167E+03 0.386E+03 0.561E+00 -.397E+00 -.623E+00 -.495E-01 0.500E-01 -.303E+00
0.132E+02 0.158E+03 0.371E+03 -.132E+02 -.158E+03 -.372E+03 0.533E+00 -.798E-01 0.406E+00 0.866E+00 -.108E+01 0.881E-01
-.516E+01 0.542E+02 0.381E+03 0.650E+01 -.545E+02 -.381E+03 0.484E+00 -.206E+00 0.118E+00 -.211E+00 0.537E+00 0.193E+00
0.112E+02 0.272E+03 -.348E+03 -.122E+02 -.270E+03 0.350E+03 0.182E+00 0.385E-01 -.202E+00 0.208E+01 -.354E+01 -.145E+01
0.560E+02 0.130E+03 -.407E+03 -.578E+02 -.129E+03 0.409E+03 -.171E+00 -.961E+00 -.461E+00 0.117E+01 -.523E+00 -.965E+00
0.773E+01 0.246E+03 0.357E+03 -.984E+01 -.245E+03 -.357E+03 -.633E+00 0.256E+00 0.417E+00 0.982E+00 -.883E+00 0.146E-01
0.151E+02 0.283E+03 -.350E+03 -.172E+02 -.279E+03 0.351E+03 -.558E+00 0.705E+00 0.102E+00 0.220E+01 -.424E+01 -.193E+01
0.193E+02 0.619E+02 0.370E+03 -.213E+02 -.620E+02 -.370E+03 -.914E+00 0.302E-01 -.391E+00 0.784E+00 0.191E+00 0.154E+00
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0.461E+02 0.985E+02 -.394E+03 -.460E+02 -.991E+02 0.395E+03 0.365E+00 -.140E+00 -.282E-01 0.715E+00 0.484E+00 -.823E+00
0.439E+02 -.114E+02 0.424E+03 -.465E+02 0.103E+02 -.425E+03 -.149E+00 0.296E+00 0.270E+00 0.214E+01 0.151E+01 0.703E+00
0.419E+01 0.343E+03 -.314E+03 -.689E+01 -.339E+03 0.317E+03 -.775E+00 0.113E+01 0.518E-01 0.234E+01 -.550E+01 -.290E+01
0.237E+02 -.159E+02 -.374E+03 -.206E+02 0.129E+02 0.375E+03 -.306E-01 -.334E+00 -.206E-01 -.221E+01 0.372E+01 -.181E+01
0.214E+01 0.332E+03 0.324E+03 -.258E+01 -.332E+03 -.324E+03 0.300E+00 0.310E+00 -.806E-01 0.162E+01 0.429E+00 -.635E+00
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0.370E+02 -.306E+02 0.401E+03 -.373E+02 0.296E+02 -.401E+03 0.363E+00 -.413E+00 -.175E+00 0.769E+00 0.120E+01 0.230E+00
0.857E+01 0.339E+03 0.326E+03 -.106E+02 -.339E+03 -.327E+03 -.394E+00 0.786E-01 0.330E+00 0.145E+01 -.737E-01 0.139E+00
0.666E+02 0.964E+01 -.387E+03 -.661E+02 -.104E+02 0.389E+03 -.933E+00 -.398E+00 -.414E+00 -.135E+01 0.122E+01 -.136E+01
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0.724E+00 0.402E+03 -.267E+03 -.239E+01 -.398E+03 0.270E+03 -.317E-01 0.668E+00 0.762E+00 0.313E+01 -.435E+01 -.319E+01
0.152E+03 0.103E+03 -.395E+03 -.155E+03 -.101E+03 0.399E+03 0.396E+00 -.657E+00 -.583E+00 0.238E+01 -.234E+01 -.275E+01
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0.580E+01 0.412E+03 -.272E+03 -.812E+01 -.409E+03 0.275E+03 -.420E+00 0.135E+01 0.752E+00 0.224E+01 -.384E+01 -.352E+01
0.471E+02 -.120E+03 0.412E+03 -.472E+02 0.119E+03 -.411E+03 -.428E+00 -.679E+00 0.177E+00 -.680E+00 0.932E+00 -.309E+00
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0.144E+03 0.122E+01 -.356E+03 -.141E+03 0.565E+00 0.357E+03 0.104E+01 0.649E-01 0.337E+00 -.209E+01 -.126E+01 -.181E+01
0.102E+03 -.696E+02 0.449E+03 -.109E+03 0.694E+02 -.448E+03 0.556E+00 0.507E+00 0.482E+00 0.633E+01 -.611E-01 -.120E+01
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0.626E+02 -.146E+03 -.286E+03 -.549E+02 0.144E+03 0.288E+03 -.152E+00 -.434E+00 0.132E+00 -.688E+01 0.266E+01 -.145E+01
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0.161E+01 0.493E+03 0.129E+03 -.175E+01 -.494E+03 -.128E+03 -.104E+00 0.843E-01 0.550E+00 0.442E+00 0.198E+00 -.619E+00
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0.180E+03 0.268E+03 0.186E+03 -.192E+03 -.271E+03 -.184E+03 0.513E+00 0.541E+01 -.207E+01 0.132E+02 -.982E+01 0.191E+01
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-----------------------------------------------------------------------------------------------
-.258E+03 0.334E+02 0.351E+02 -.114E-11 0.223E-10 -.227E-12 -.131E+02 0.279E+02 -.393E+02 0.267E+03 -.550E+02 0.354E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84785 10.50626 5.63358 -0.840565 0.262279 -0.125874
1.74309 10.70101 15.79593 -1.713978 0.924691 0.318673
0.30359 10.70906 15.83380 1.815363 -1.159689 -0.149148
2.40609 10.52270 5.64520 1.438126 -0.671984 0.130255
0.28962 11.75505 5.77832 1.624164 -0.044111 -0.060740
2.42106 9.49902 15.66827 1.298071 -1.526922 -0.226336
3.84234 11.94563 15.65975 -0.850381 -0.746312 -0.055192
1.72451 9.28235 5.78787 -1.736701 -0.002368 0.258078
3.85253 9.48520 15.67498 -0.412261 -0.058371 0.047351
1.74062 11.74778 5.80658 -2.070796 0.087487 -0.394607
0.26180 9.28499 5.82127 2.509500 -0.145204 0.012664
2.41742 11.93377 15.64416 1.165357 -0.280376 0.208795
3.83533 12.90410 6.09740 -0.554207 0.725992 0.153102
1.73900 8.32073 15.24902 -1.116494 0.311102 0.069542
0.31508 13.05473 15.19138 0.844920 0.309920 -0.139623
2.40055 8.11221 6.22880 1.502077 0.722936 -0.443421
0.29249 8.32727 15.24595 2.132150 -0.553053 -0.031299
2.41515 12.92937 6.15387 0.871248 -0.237509 -0.218798
3.84691 8.12215 6.20676 -0.930255 -0.331295 0.298739
1.74284 13.08046 15.19527 -1.727259 0.054412 -0.332204
0.29366 13.96902 6.79893 0.752916 0.587389 0.436223
2.42167 7.28210 14.56180 1.454913 0.501387 0.819309
3.82093 14.09683 14.53631 -1.014018 -0.932491 0.317534
1.71310 7.10968 6.94350 -0.816051 -0.178473 -0.010052
3.86577 7.24961 14.56059 -0.492896 1.139006 0.790980
1.73690 14.00857 6.78648 -1.183862 -0.438411 0.186326
0.28603 7.11037 6.95015 1.084182 -0.264476 -0.014252
2.39316 14.09586 14.47831 1.802876 0.570043 -0.142253
3.83609 14.77071 7.66523 0.124341 0.179066 0.002297
1.74199 6.42714 13.68392 -0.845471 -0.652097 -0.800264
0.31592 14.91616 13.54715 0.701588 0.014317 0.096934
2.40678 6.29840 7.86573 1.131518 -0.092467 -0.012695
0.30707 6.42804 13.68168 0.876798 -0.241482 -0.143181
2.43328 14.86386 7.66770 -0.075901 -0.441274 0.054009
3.83888 6.30187 7.86800 -0.183376 -0.326088 0.434258
1.74216 14.98090 13.53860 -1.322930 -1.152819 0.995890
0.32134 15.42266 8.79358 -0.159773 0.042874 0.012234
2.45657 5.80297 12.60596 -0.071907 -0.116704 -0.405822
3.88451 15.73931 12.59197 -4.504234 -23.677945 -15.197365
1.72445 5.72550 8.95202 -0.404635 -0.184720 0.591660
3.88360 5.81221 12.58664 -1.316295 -0.562427 -0.562664
1.74766 15.52405 8.74845 -1.535771 -0.720348 -0.482564
0.30518 5.72611 8.94249 0.218656 -0.362062 0.831091
2.41749 15.62804 12.47127 0.509443 -0.653311 0.605554
3.87844 15.58774 10.02339 2.230534 -7.273247 2.089048
1.75463 5.46726 11.41053 -1.284918 -0.018280 -0.222340
0.31620 15.77169 11.26338 -0.210208 0.150299 -0.550406
2.43354 5.44143 10.15950 0.422500 -0.054240 0.272506
0.31476 5.46252 11.41182 0.258120 0.104018 -0.334260
2.44511 15.94540 9.95890 -12.726045 -22.796138 6.306752
3.85720 5.43845 10.18744 -0.621934 0.025242 -0.739738
1.73415 15.87921 11.25630 -1.399567 0.006776 0.225550
8.07307 10.50060 5.59611 0.888361 0.655960 -0.466842
5.96781 10.67617 15.83974 -0.324956 0.372098 0.288175
4.53520 10.72975 15.82369 0.920114 -1.549251 0.052994
6.65930 10.52764 5.58526 0.036502 -1.134368 -0.108981
4.54401 11.74186 5.72629 -0.334452 -0.659458 -0.421198
6.69098 9.47365 15.70977 0.087169 -0.837802 -0.173227
8.11432 11.93727 15.77740 -0.970253 -1.849093 0.209989
5.96986 9.29055 5.76398 -0.097396 0.139282 -0.040761
8.11026 9.46958 15.71296 -0.168885 -0.229808 -0.029686
5.95269 11.73946 5.64461 -0.002944 0.358890 -0.113939
4.54488 9.27854 5.75863 0.314443 -0.038453 0.175400
6.67667 11.88213 15.75048 0.206373 1.230854 0.189553
8.08036 12.93552 5.85119 0.315437 0.069448 1.086139
6.00204 8.30664 15.27925 -0.751884 -0.086190 -0.007203
4.53632 13.06192 15.20559 0.693146 0.556443 0.790506
6.68769 8.13781 6.20733 -0.639015 0.084759 -0.003669
4.56422 8.30088 15.27470 0.126765 0.032529 -0.302131
6.65373 12.93507 5.92119 0.195605 -0.346472 -0.087874
8.09596 8.12863 6.22041 0.208571 0.388035 -0.156972
5.96571 13.05911 15.38873 -1.115996 -0.558789 -0.395066
4.52377 13.97959 6.71297 0.501772 -0.869075 -0.192074
6.69424 7.26740 14.57849 -0.005035 0.461489 0.516025
8.11675 14.12261 14.79328 -6.809461 -8.985358 4.404188
5.97425 7.12836 6.91377 -0.341755 -0.808447 0.723371
8.11485 7.26014 14.57538 0.052823 0.841078 0.766360
5.94645 13.92579 6.65063 0.444540 0.781564 0.298006
4.54213 7.10978 6.93392 0.505462 0.307077 -0.318736
6.68105 14.08592 14.77435 0.048488 1.746419 -0.891000
8.13417 14.60368 7.66885 -0.920644 -0.787912 -0.881152
5.98384 6.43271 13.66386 0.302517 -0.192011 0.055773
4.52512 14.95567 13.70684 1.752948 -0.726481 -0.679112
6.67936 6.29713 7.85550 0.238185 -0.029745 0.294473
4.57154 6.41429 13.63631 0.121828 0.662578 1.447271
6.69857 14.63780 7.61297 0.518319 0.288368 0.325308
8.11474 6.30233 7.85680 -0.715964 -0.395041 0.557902
6.00902 14.91209 13.74563 -0.864174 -0.722038 0.542860
4.54327 15.27421 8.78292 0.594107 -0.296866 -0.234012
6.68376 5.82174 12.59593 0.350664 -0.230457 0.029553
8.09028 15.25551 12.52603 -1.633293 -1.487784 -2.821562
5.97808 5.71603 8.97528 -0.449653 0.176462 -0.194654
8.09906 5.81705 12.59805 0.124569 -0.357932 -0.485719
5.99557 15.23044 8.74667 -3.112876 -11.656817 -0.066790
4.54279 5.72069 8.97903 0.721980 0.213090 -0.533705
6.71552 15.13232 12.51229 -0.711634 0.058266 0.755248
8.11814 15.36278 10.07877 -0.857412 -3.237732 -3.062441
5.98400 5.47577 11.42657 -0.313948 -0.267982 -0.866473
4.63666 15.79656 11.30166 -16.198184 -22.518162 1.080279
6.67746 5.43241 10.19448 0.511398 0.127099 -0.875781
4.57227 5.47179 11.40929 0.021708 -0.206964 -0.332340
6.68019 15.38839 10.02195 1.121076 -5.653604 2.664213
8.09758 5.43628 10.18122 -0.159454 0.003510 -0.504144
6.02254 15.47367 11.33305 4.861803 -24.516381 1.905752
12.35210 10.51384 5.60061 0.153868 -0.300425 0.146142
10.22449 10.68708 15.90810 -0.094960 -1.094137 -0.041473
8.80193 10.69789 15.87772 0.561149 -0.320631 0.237210
10.92575 10.51604 5.59706 0.085003 -0.681570 -0.246637
8.80325 11.73449 5.59287 -0.220546 -0.190339 -0.520881
10.93852 9.46919 15.70197 -0.049759 0.062859 0.350807
12.35249 11.90108 15.77349 0.607123 -0.977415 0.150074
10.20896 9.28913 5.80533 0.667864 0.432194 -0.253334
12.35802 9.46377 15.70437 -0.231917 -0.742651 -0.119297
10.23038 11.74598 5.58518 -0.300432 -0.512901 0.115140
8.78984 9.29334 5.78944 0.132324 -0.169685 0.035065
10.93046 11.88969 15.81291 0.570955 0.375187 -0.007159
12.36799 12.92898 6.05234 -0.267527 -1.455490 -0.769038
10.23940 8.31904 15.27558 -0.170385 -0.528137 -0.218683
8.81804 13.07629 15.40421 0.402809 -0.905146 0.442039
10.92558 8.13511 6.24157 -0.046195 -0.288655 0.282296
8.81618 8.30066 15.27810 0.000845 0.251463 -0.005729
10.95276 12.90691 5.96640 0.203816 -0.105713 -0.195038
12.34698 8.11293 6.26622 -0.180891 1.684234 -1.003604
10.22712 13.03955 15.41266 0.072404 -0.344704 0.326958
8.82039 13.90133 6.60173 0.132639 0.388856 0.901050
10.93713 7.27620 14.58966 0.429964 0.153524 0.031838
12.34572 14.03130 14.65346 1.025835 -0.517442 0.026292
10.21800 7.10441 6.94240 0.185414 0.650581 -0.531616
12.37154 7.26442 14.57367 -0.796965 0.856306 0.810616
10.24410 13.89307 6.63867 -0.796701 0.382925 0.186913
8.80575 7.12553 6.92531 0.145302 -0.663059 0.474063
10.96184 13.97674 14.67765 1.057603 0.930712 -0.440527
12.34732 14.73156 7.64069 -0.992753 0.166883 -0.176731
10.22841 6.42698 13.67486 0.355890 0.093100 0.274619
8.77670 14.78130 13.66372 -31.294010 -93.320207 -88.478540
10.92218 6.29917 7.86186 0.577862 -0.429212 0.476025
8.81115 6.42699 13.66148 0.117921 -0.058786 0.329012
10.95407 14.63327 7.63321 -1.148951 -0.196389 0.922309
12.34915 6.29000 7.87168 -0.264905 0.103676 -0.135771
10.27845 14.82220 13.77034 18.240424 -11.834220 -8.496663
8.82780 14.93724 8.88739 -0.110638 -2.933879 -0.276268
10.93290 5.81252 12.60969 0.610108 -0.414576 -0.862783
12.35595 15.39082 12.58643 0.747472 -1.329770 -0.493310
10.23341 5.72187 8.96191 -0.831419 -0.111713 0.082262
12.36121 5.80395 12.60118 -0.583992 0.041722 0.152540
10.25906 14.91525 8.85776 -0.537348 -0.420165 -1.107376
8.80539 5.71853 8.97129 0.289029 0.201720 -0.284092
10.91714 15.26849 12.52700 2.227146 -26.863397 -2.861618
12.28825 15.38582 10.05347 1.955001 1.227479 -1.070011
10.23369 5.46421 11.40653 -0.505755 0.082788 0.126465
8.81385 15.67055 11.31205 11.009860 -38.589057 1.433382
10.92696 5.43514 10.16488 0.602309 0.004511 0.244076
8.80244 5.47306 11.41199 0.739611 -0.144653 -0.248441
10.95329 15.25793 10.04172 -1.318877 -0.608418 0.343546
12.34752 5.43339 10.17329 -0.201328 -0.034126 -0.129614
10.25901 15.43256 11.27913 -0.853480 -2.776123 -1.159502
16.61702 10.52234 5.67145 -1.899081 -0.105506 -0.177398
14.50183 10.67096 15.85853 -0.666918 0.464383 -0.184244
13.06562 10.66019 15.85534 0.651604 1.084596 0.409646
15.17168 10.51324 5.64581 1.051259 0.283729 -0.127110
13.06774 11.74806 5.69562 0.060014 -0.190197 -0.355767
15.19316 9.45947 15.68735 1.163214 0.012394 0.148926
16.63650 11.91408 15.66243 -1.433530 0.450480 0.038217
14.48675 9.28600 5.83979 -1.142762 0.831522 -0.531911
16.63058 9.46943 15.68087 -1.746732 0.655210 0.327559
14.48546 11.76025 5.68326 -0.574067 -1.138955 0.304013
13.05273 9.28594 5.80672 0.094924 -0.150196 0.237524
15.20905 11.90585 15.68054 -0.263543 0.053806 -0.072999
16.60481 12.94091 6.12713 -0.933780 -0.717605 -0.032680
14.50525 8.30955 15.25305 -1.579620 0.212808 0.312704
13.07539 13.02541 15.31939 -0.157639 0.648316 -0.330324
15.16561 8.14213 6.26692 1.091530 -0.838124 0.346256
13.06159 8.31033 15.26593 0.740643 -0.371390 -0.210756
15.16418 12.91145 6.12172 1.071326 0.679371 0.360313
16.59584 8.11511 6.26616 -1.208183 0.982957 -0.547750
14.48712 13.05162 15.23846 0.994800 -0.684158 0.534732
13.05222 13.91983 6.75538 0.599257 0.061409 0.203523
15.17682 7.28355 14.57264 1.547535 -0.094066 0.138087
16.62920 14.05886 14.46761 -0.675492 -0.082431 0.346249
14.47471 7.10865 6.95923 -0.365876 0.607226 -0.631432
16.61952 7.28447 14.57176 -1.437882 0.193057 0.280440
14.45034 13.90863 6.82591 0.933000 -0.193504 -1.118625
13.05854 7.12425 6.95159 0.042522 -1.144872 0.813590
15.21027 14.05940 14.52053 -0.400815 0.413006 -0.046152
16.58900 14.78461 7.73346 -0.206413 0.254614 -0.497926
14.49142 6.42667 13.67966 -0.718203 -0.017775 0.158010
13.05388 14.91679 13.72533 -0.222412 -2.070292 0.643928
15.18193 6.29610 7.85157 -0.049282 -0.847093 1.201946
13.06804 6.42513 13.67747 0.225404 -0.392378 -0.369747
15.14470 14.78941 7.70469 0.932558 -0.118939 0.420821
16.59892 6.29187 7.86165 -0.385782 -0.178769 0.106806
14.47589 14.93179 13.65470 1.100753 -0.576870 0.231504
12.95388 15.52784 8.72150 -0.099346 -13.453669 8.707385
15.18260 5.81171 12.62053 0.578596 -0.599044 -1.266654
16.59141 15.47008 12.46173 -0.070346 -0.282933 0.264608
14.47085 5.71289 8.95258 -0.072755 -0.022448 0.335382
16.60981 5.80559 12.61866 -0.388419 -0.389613 -1.094348
14.43208 15.38961 8.77371 0.868116 -0.679140 1.156601
13.04359 5.71385 8.96550 0.736059 0.031807 -0.000474
15.17025 15.39615 12.48336 0.473961 -0.071637 0.321836
16.60853 15.68004 10.01604 -0.674490 0.221027 -0.290697
14.47426 5.46236 11.41984 0.073692 0.095386 -0.292209
13.01157 15.90607 11.31845 4.025105 -41.515484 -8.138057
15.17604 5.42981 10.16866 0.380620 0.137089 -0.102035
13.04740 5.46822 11.41342 0.835717 -0.131710 -0.375392
15.15794 15.66521 10.02110 0.725833 0.019164 -0.367566
16.60553 5.43479 10.15295 -0.235172 0.029264 0.710548
14.48618 15.59004 11.28614 -0.017766 0.856235 -0.762505
7.80630 18.80474 9.28005 -1.164200 0.429365 -0.594606
9.66543 19.26721 10.61374 1.152212 6.902748 4.883486
8.40876 17.03852 11.21384 -8.864398 40.084072 -0.032043
4.16266 17.62480 15.64146 0.492718 0.516210 2.517829
9.09396 18.44947 13.51515 -0.990631 1.552791 -1.158813
6.64208 17.85095 13.13357 2.600034 0.653690 3.348433
3.24637 17.15091 9.61359 11.157480 32.674422 -12.195955
5.17275 18.85618 9.55381 0.558535 0.796024 0.388598
4.76853 19.13562 11.82273 -1.861672 0.730732 0.210965
5.60735 16.94390 11.17490 10.218401 45.738837 -6.634951
4.07849 16.90887 13.48634 3.089458 26.266029 15.408478
10.79562 16.75030 12.68670 -2.080348 31.550929 5.295124
10.99085 17.52694 9.99687 2.192561 -0.259073 -1.590286
2.60073 18.25463 11.59349 -0.550471 0.345896 1.870138
9.20491 16.82495 8.50413 -0.130463 3.859124 -0.869383
6.53670 16.83616 8.88998 0.858186 13.452797 -4.637663
10.88488 18.16869 7.48419 0.722461 2.189203 -1.811744
13.17473 16.88519 7.84274 0.540461 14.758620 -5.797814
6.36083 16.40661 15.14966 -1.470012 0.778520 -0.850761
12.90775 17.27544 11.58370 -0.624775 40.388430 7.248913
10.83712 17.63720 15.14155 0.033174 -0.625773 -1.140073
13.01257 16.85734 14.29835 -2.598232 2.137922 -0.882533
9.04629 15.57021 14.40211 19.857723 118.058688 99.597526
14.10870 18.19431 9.62567 -2.551834 -1.569559 -1.158612
-----------------------------------------------------------------------------------
total drift: -4.473259 6.258646 -0.599429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1990.7612756849 eV
energy without entropy= -1990.7613687364 energy(sigma->0) = -1990.76130670
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.289E+04 g(Stress)= 0.000E+00
Reset! Starting new Quasi-Newton update for ions
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1682
total energy-change (2. order) : 0.9931817E+03 (-0.6753295E+04)
number of electron 1167.9999766 magnetization
augmentation part 147.4244581 magnetization
free energy = -0.998874271682E+03 energy without entropy= -0.998793869365E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1922
total energy-change (2. order) :-0.1257107E+04 (-0.1223283E+04)
number of electron 1167.9999875 magnetization
augmentation part 149.4464726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0196
0.0196
free energy = -0.225598080484E+04 energy without entropy= -0.225600040722E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.1844507E+03 (-0.2260216E+03)
number of electron 1167.9999881 magnetization
augmentation part 144.0981943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0250
0.0361 0.0138
free energy = -0.244043155470E+04 energy without entropy= -0.244053122770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.1876177E+02 (-0.1995351E+02)
number of electron 1167.9999873 magnetization
augmentation part 142.9032949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0235
0.0240 0.0352 0.0114
free energy = -0.245919332216E+04 energy without entropy= -0.245929520124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.9909479E+00 (-0.1404950E+01)
number of electron 1167.9999873 magnetization
augmentation part 142.8582162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0699
0.0854 0.0760 0.0760 0.0421
free energy = -0.246018427007E+04 energy without entropy= -0.246029072956E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.5369356E+01 (-0.5953269E-01)
number of electron 1167.9999872 magnetization
augmentation part 142.9245193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
0.2183 0.2087 0.2087 0.1722 0.0433
free energy = -0.245481491415E+04 energy without entropy= -0.245492670091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) :-0.8377232E+01 (-0.5248299E+00)
number of electron 1167.9999874 magnetization
augmentation part 141.3679087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1920
0.2694 0.2511 0.2511 0.0433 0.1687 0.1687
free energy = -0.246319214663E+04 energy without entropy= -0.246321235780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1697495E+01 (-0.8161966E+00)
number of electron 1167.9999873 magnetization
augmentation part 143.0692687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2063
0.3111 0.2865 0.2865 0.0433 0.1782 0.1782 0.1604
free energy = -0.246149465149E+04 energy without entropy= -0.246154818944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.5577348E+01 (-0.5698641E+00)
number of electron 1167.9999875 magnetization
augmentation part 143.2922163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1946
0.3246 0.2949 0.2949 0.1841 0.1898 0.1898 0.0433 0.0350
free energy = -0.245591730307E+04 energy without entropy= -0.245596305042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.5641114E+01 (-0.2496768E+00)
number of electron 1167.9999876 magnetization
augmentation part 142.7910562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1785
0.3154 0.2868 0.2868 0.1904 0.1904 0.1869 0.0433 0.0640 0.0421
free energy = -0.246155841721E+04 energy without entropy= -0.246152881229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) :-0.7320078E+00 (-0.1802684E-01)
number of electron 1167.9999876 magnetization
augmentation part 142.7447246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2128
0.3479 0.3326 0.3326 0.2377 0.2377 0.2092 0.1359 0.1359 0.0433 0.1156
free energy = -0.246229042504E+04 energy without entropy= -0.246224690820E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) :-0.6288176E+01 (-0.7003794E+00)
number of electron 1167.9999875 magnetization
augmentation part 142.0608078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2695
0.4240 0.4486 0.4486 0.3243 0.3243 0.1808 0.1808 0.2298 0.2298 0.0433
0.1298
free energy = -0.246857860126E+04 energy without entropy= -0.246859030636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.2819665E+02 (-0.2832847E+01)
number of electron 1167.9999884 magnetization
augmentation part 144.3261879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2611
0.4462 0.4891 0.4891 0.3364 0.3364 0.1816 0.1816 0.2356 0.2356 0.0433
0.1287 0.0299
free energy = -0.249677525220E+04 energy without entropy= -0.249669262374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.1001767E+02 (-0.7525770E+00)
number of electron 1167.9999882 magnetization
augmentation part 146.4726619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3012
0.5432 0.5432 0.5096 0.5096 0.3521 0.3521 0.1850 0.1850 0.2754 0.2292
0.0433 0.1284 0.0594
free energy = -0.250679291808E+04 energy without entropy= -0.250662377120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.1455195E+03 (-0.5255258E+01)
number of electron 1167.9999928 magnetization
augmentation part 150.9142523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2791
0.5402 0.5402 0.5057 0.5057 0.3513 0.3513 0.1850 0.1850 0.2766 0.2276
0.0433 0.1284 0.0602 0.0071
free energy = -0.265231242859E+04 energy without entropy= -0.265230593715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.3560078E+00 (-0.8786502E+00)
number of electron 1167.9999931 magnetization
augmentation part 150.9697247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2723
0.5507 0.5507 0.5098 0.5098 0.3510 0.3510 0.1852 0.1852 0.2770 0.2249
0.1286 0.0760 0.0760 0.0433 0.0652
free energy = -0.265266843636E+04 energy without entropy= -0.265266767527E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.4843916E+01 (-0.1115164E+00)
number of electron 1167.9999932 magnetization
augmentation part 151.2868433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2948
0.6348 0.6348 0.5160 0.4503 0.4503 0.3243 0.3243 0.1840 0.1840 0.2769
0.2202 0.1727 0.0433 0.1269 0.0993 0.0741
free energy = -0.265751235196E+04 energy without entropy= -0.265746927672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.8269380E+02 (-0.5552313E+01)
number of electron 1167.9999948 magnetization
augmentation part 156.5071448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
0.6004 0.6004 0.4974 0.4317 0.4317 0.3159 0.3159 0.1838 0.1838 0.2742
0.2187 0.1597 0.0433 0.1255 0.1260 0.1067 0.0729
free energy = -0.274020614862E+04 energy without entropy= -0.274022310744E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1055969E+00 (-0.1036163E+01)
number of electron 1167.9999947 magnetization
augmentation part 155.9198734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2725
0.5895 0.5895 0.4511 0.4304 0.4304 0.3249 0.3161 0.3161 0.1839 0.1839
0.2762 0.2187 0.1821 0.0433 0.1268 0.0950 0.0808 0.0657
free energy = -0.274031174547E+04 energy without entropy= -0.274029714124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 1732
total energy-change (2. order) :-0.4859099E+01 (-0.2485761E+01)
number of electron 1167.9999941 magnetization
augmentation part 154.0673076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2783
0.5609 0.5609 0.4212 0.4212 0.3999 0.3999 0.4189 0.3070 0.3070 0.1840
0.1840 0.2721 0.1766 0.2162 0.0433 0.1274 0.1082 0.1082 0.0717
free energy = -0.274517084474E+04 energy without entropy= -0.274516036230E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.1559538E+02 (-0.7900777E+00)
number of electron 1167.9999942 magnetization
augmentation part 153.9626627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2749
0.5353 0.5353 0.4939 0.4814 0.4814 0.4203 0.4203 0.3082 0.3082 0.2723
0.1840 0.1840 0.1768 0.2164 0.0433 0.1283 0.1132 0.1132 0.0718 0.0097
free energy = -0.276076622088E+04 energy without entropy= -0.276075917892E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.1113233E+02 (-0.4942604E+00)
number of electron 1167.9999942 magnetization
augmentation part 153.3603542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3154
0.7264 0.7264 0.6405 0.6405 0.5658 0.4564 0.4564 0.3299 0.3299 0.1840
0.1840 0.1771 0.2730 0.2219 0.0433 0.1606 0.1606 0.1290 0.1290 0.0719
0.0169
free energy = -0.274963389010E+04 energy without entropy= -0.274953885004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.1098333E+02 (-0.4630193E+01)
number of electron 1167.9999928 magnetization
augmentation part 156.2147413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3292
0.8243 0.8243 0.7045 0.7045 0.5809 0.4767 0.4767 0.3322 0.3322 0.1840
0.1840 0.1772 0.2706 0.2189 0.2189 0.2187 0.0433 0.1328 0.1249 0.1249
0.0719 0.0169
free energy = -0.276061721806E+04 energy without entropy= -0.276060604434E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8088228E+00 (-0.2122110E+01)
number of electron 1167.9999932 magnetization
augmentation part 155.7639966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3521
0.9392 0.9392 0.7719 0.7719 0.5906 0.4968 0.4968 0.3393 0.3393 0.3157
0.3157 0.1840 0.1840 0.1771 0.2688 0.2401 0.2034 0.0433 0.1374 0.1279
0.1279 0.0719 0.0169
free energy = -0.275980839529E+04 energy without entropy= -0.275977886167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.4484217E+04 (-0.2333662E+04)
number of electron 1167.9999937 magnetization
augmentation part 155.8792752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3395
0.9426 0.9426 0.7757 0.7757 0.5909 0.4970 0.4970 0.3470 0.3470 0.3186
0.3186 0.1840 0.1840 0.1771 0.2705 0.2464 0.2051 0.0433 0.1371 0.1278
0.1278 0.0719 0.0043 0.0169
free energy = -0.724402578952E+04 energy without entropy= -0.724394404890E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.4614393E+04 (-0.9367527E+03)
number of electron 1167.9999912 magnetization
augmentation part 155.7893702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3497
1.0364 1.0364 0.8293 0.8293 0.5944 0.5155 0.5155 0.3800 0.3800 0.3237
0.3237 0.1840 0.1840 0.1771 0.2530 0.2339 0.2098 0.2098 0.0433 0.1359
0.1272 0.1272 0.0719 0.0047 0.0169
free energy = -0.262963254257E+04 energy without entropy= -0.262964115731E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 1831
total energy-change (2. order) :-0.8687732E+02 (-0.3152690E+02)
number of electron 1167.9999963 magnetization
augmentation part 155.2252863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3564
1.1010 1.1010 0.8624 0.8624 0.5959 0.5266 0.5266 0.4039 0.4039 0.1840
0.1840 0.1771 0.3270 0.3270 0.2615 0.2348 0.2348 0.2322 0.0433 0.1928
0.1368 0.1276 0.1276 0.0719 0.0047 0.0169
free energy = -0.271650985925E+04 energy without entropy= -0.271656803240E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) :-0.5439781E+02 (-0.1056383E+02)
number of electron 1167.9999954 magnetization
augmentation part 155.6864732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3937
1.2749 1.2749 0.9676 0.9676 0.5974 0.6031 0.6031 0.4680 0.4680 0.1840
0.1840 0.1771 0.3561 0.3561 0.3244 0.3244 0.2618 0.2618 0.2402 0.2076
0.0433 0.1365 0.1275 0.1275 0.0719 0.0047 0.0169
free energy = -0.277090767181E+04 energy without entropy= -0.277077537503E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 29) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) :-0.1434049E+03 (-0.7449059E+03)
number of electron 1167.9999978 magnetization
augmentation part 157.8787520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3890
1.2903 1.2903 0.9839 0.9839 0.5975 0.6197 0.6197 0.4768 0.4768 0.3729
0.3729 0.1840 0.1840 0.1771 0.3313 0.3313 0.2647 0.2647 0.2371 0.2093
0.0433 0.1365 0.1275 0.1275 0.0719 0.0951 0.0047 0.0169
free energy = -0.291431261831E+04 energy without entropy= -0.291424609198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 30) ---------------------------------------
eigenvalue-minimisations : 1562
total energy-change (2. order) :-0.5850886E+02 (-0.1450913E+03)
number of electron 1167.9999978 magnetization
augmentation part 154.9809439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3767
1.2913 1.2913 0.9862 0.9862 0.5975 0.6213 0.6213 0.4768 0.4768 0.3737
0.3737 0.3315 0.3315 0.1840 0.1840 0.1771 0.2646 0.2646 0.2354 0.2102
0.0433 0.1364 0.1275 0.1275 0.0719 0.1102 0.0054 0.0047 0.0169
free energy = -0.297282147767E+04 energy without entropy= -0.297272248876E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 31) ---------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.2370075E+11 (-0.1122351E+11)
number of electron 1161.3148087 magnetization
augmentation part 157.3823892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3638
1.2936 1.2936 0.9836 0.9836 0.5975 0.6178 0.6178 0.4751 0.4751 0.3770
0.3770 0.3306 0.3306 0.1840 0.1840 0.1771 0.2609 0.2609 0.2456 0.2073
0.1365 0.1275 0.1275 0.0433 0.0719 0.1005 0.0063 0.0063 0.0047 0.0169
free energy = -0.237007529960E+11 energy without entropy= -0.237007529960E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 32) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) : 0.2369710E+11 (-0.2375392E+06)
number of electron 1201.1304346 magnetization
augmentation part 179.2524272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3517
1.2896 1.2896 0.9868 0.9868 0.5975 0.6211 0.6211 0.4690 0.4690 0.3715
0.3715 0.3308 0.3308 0.1840 0.1840 0.1771 0.2674 0.2674 0.2347 0.2080
0.1365 0.1275 0.1275 0.0433 0.0719 0.0716 0.0196 0.0196 0.0073 0.0047
0.0169
free energy = -0.365110225318E+07 energy without entropy= -0.365110230584E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 33) ---------------------------------------
eigenvalue-minimisations : 1834
total energy-change (2. order) : 0.2820224E+07 (-0.9862590E+04)
number of electron 1138.5704810 magnetization
augmentation part 160.0733872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
1.2910 1.2910 0.9887 0.9887 0.5975 0.6222 0.6222 0.4694 0.4694 0.3659
0.3659 0.3290 0.3290 0.1840 0.1840 0.1771 0.2678 0.2678 0.2364 0.2084
0.1365 0.1275 0.1275 0.0719 0.0433 0.0367 0.0367 0.0463 0.0097 0.0097
0.0047 0.0169
free energy = -0.830877816849E+06 energy without entropy= -0.830877812268E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 34) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1534718E+11 (-0.1345649E+11)
number of electron 1035.1431760 magnetization
augmentation part 134.9606888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3316
1.2921 1.2921 0.9913 0.9913 0.5975 0.6239 0.6239 0.4681 0.4681 0.3681
0.3681 0.3302 0.3302 0.1840 0.1840 0.1771 0.2683 0.2683 0.2350 0.2085
0.1365 0.1275 0.1275 0.0433 0.0719 0.0550 0.0325 0.0325 0.0105 0.0105
0.0047 0.0049 0.0169
free energy = -0.153480077422E+11 energy without entropy= -0.153480077422E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 35) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) : 0.8535241E+10 (-0.6731220E+10)
number of electron 803.5342729 magnetization
augmentation part 84.0399600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
1.2861 1.2861 0.9848 0.9848 0.5975 0.6227 0.6227 0.4670 0.4670 0.3681
0.3681 0.3311 0.3311 0.1840 0.1840 0.1771 0.2700 0.2700 0.2300 0.2096
0.1365 0.1275 0.1275 0.0433 0.0719 0.0503 0.0331 0.0331 0.0110 0.0110
0.0169 0.0047 0.0055 0.0055
free energy = -0.681276711380E+10 energy without entropy= -0.681276711380E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 36) ---------------------------------------
eigenvalue-minimisations : 1402
total energy-change (2. order) : 0.6788516E+10 (-0.8395536E+06)
number of electron 816.5281713 magnetization
augmentation part 78.6479336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3119
1.2858 1.2858 0.9841 0.9841 0.5975 0.6226 0.6226 0.4668 0.4668 0.3687
0.3687 0.3315 0.3315 0.1840 0.1840 0.2704 0.2704 0.1771 0.2288 0.2098
0.1365 0.1275 0.1275 0.0719 0.0433 0.0503 0.0334 0.0334 0.0169 0.0109
0.0109 0.0047 0.0039 0.0039 0.0016
free energy = -0.242506664437E+08 energy without entropy= -0.242506664553E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 37) ---------------------------------------
eigenvalue-minimisations : 1450
total energy-change (2. order) : 0.2480061E+07 (-0.4055620E+07)
number of electron 787.6375475 magnetization
augmentation part 64.1146714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3033
1.2853 1.2853 0.9845 0.9845 0.5975 0.6226 0.6226 0.4668 0.4668 0.3684
0.3684 0.3312 0.3312 0.1840 0.1840 0.2703 0.2703 0.1771 0.2289 0.2099
0.1365 0.1275 0.1275 0.0719 0.0433 0.0505 0.0338 0.0338 0.0169 0.0108
0.0108 0.0039 0.0039 0.0047 0.0021 0.0021
free energy = -0.217706056010E+08 energy without entropy= -0.217706055696E+08
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 38) ---------------------------------------
eigenvalue-minimisations : 1418
total energy-change (2. order) :-0.4895266E+09 (-0.4248598E+09)
number of electron 729.1492390 magnetization
augmentation part 48.7548906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2955
1.2854 1.2854 0.9859 0.9859 0.5975 0.6227 0.6227 0.4663 0.4663 0.3691
0.3691 0.3311 0.3311 0.1840 0.1840 0.2708 0.2708 0.1771 0.2274 0.2105
0.1365 0.1275 0.1275 0.0719 0.0433 0.0513 0.0342 0.0342 0.0169 0.0109
0.0109 0.0061 0.0061 0.0047 0.0031 0.0031 0.0012
free energy = -0.511297204616E+09 energy without entropy= -0.511297204628E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 39) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.1840858E+11 (-0.3369430E+09)
number of electron 679.3164042 magnetization
augmentation part 44.5339122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2879
1.2856 1.2856 0.9858 0.9858 0.5975 0.6230 0.6230 0.4657 0.4657 0.3703
0.3703 0.3316 0.3316 0.2707 0.2707 0.1840 0.1840 0.1771 0.2269 0.2105
0.1365 0.1275 0.1275 0.0719 0.0433 0.0528 0.0342 0.0342 0.0169 0.0110
0.0110 0.0053 0.0053 0.0056 0.0047 0.0022 0.0024 0.0012
free energy = -0.189198810940E+11 energy without entropy= -0.189198810940E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 40) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) : 0.1524350E+11 (-0.2562392E+09)
number of electron 679.0660648 magnetization
augmentation part 35.3794429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2807
1.2857 1.2857 0.9879 0.9879 0.5975 0.6227 0.6227 0.4648 0.4648 0.3708
0.3708 0.3317 0.3317 0.2707 0.2707 0.1840 0.1840 0.1771 0.2264 0.2107
0.1365 0.1275 0.1275 0.0719 0.0433 0.0550 0.0338 0.0338 0.0169 0.0108
0.0108 0.0061 0.0045 0.0045 0.0042 0.0042 0.0047 0.0017 0.0012
free energy = -0.367638541762E+10 energy without entropy= -0.367638541780E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 41) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.2327831E+10 (-0.8313364E+07)
number of electron 670.2092153 magnetization
augmentation part 22.9933498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
1.2901 1.2901 0.9915 0.9915 0.5975 0.6242 0.6242 0.4635 0.4635 0.3711
0.3711 0.3318 0.3318 0.2709 0.2709 0.1840 0.1840 0.1771 0.2258 0.2108
0.1365 0.1275 0.1275 0.0719 0.0433 0.0539 0.0350 0.0350 0.0169 0.0091
0.0108 0.0108 0.0046 0.0046 0.0055 0.0055 0.0047 0.0012 0.0026 0.0021
free energy = -0.600421652983E+10 energy without entropy= -0.600421653025E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 42) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) :-0.3481100E+10 (-0.6076615E+08)
number of electron 680.2828750 magnetization
augmentation part 21.1012858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
1.2917 1.2917 0.9906 0.9906 0.5975 0.6223 0.6223 0.4639 0.4639 0.3705
0.3705 0.3318 0.3318 0.2707 0.2707 0.1840 0.1840 0.1771 0.2252 0.2110
0.1365 0.1275 0.1275 0.0719 0.0433 0.0534 0.0372 0.0372 0.0169 0.0115
0.0108 0.0108 0.0060 0.0060 0.0042 0.0042 0.0047 0.0045 0.0012 0.0020
0.0008
free energy = -0.948531619453E+10 energy without entropy= -0.948531619597E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 43) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.3091113E+12 (-0.1082361E+12)
number of electron 706.3933311 magnetization
augmentation part 31.7328723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2618
1.2920 1.2920 0.9919 0.9919 0.5975 0.6238 0.6238 0.4640 0.4640 0.3706
0.3706 0.3321 0.3321 0.2709 0.2709 0.1840 0.1840 0.1771 0.2257 0.2106
0.1365 0.1275 0.1275 0.0719 0.0433 0.0510 0.0379 0.0379 0.0169 0.0124
0.0111 0.0111 0.0069 0.0069 0.0040 0.0040 0.0047 0.0047 0.0047 0.0012
0.0019 0.0013
free energy = -0.318596583364E+12 energy without entropy= -0.318596583364E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 44) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) : 0.2453002E+12 (-0.5497005E+11)
number of electron 700.1280841 magnetization
augmentation part 10.2892861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2561
1.2939 1.2939 0.9939 0.9939 0.5975 0.6244 0.6244 0.4640 0.4640 0.3711
0.3711 0.3322 0.3322 0.2710 0.2710 0.1840 0.1840 0.1771 0.2255 0.2107
0.1365 0.1275 0.1275 0.0719 0.0433 0.0536 0.0362 0.0362 0.0169 0.0111
0.0112 0.0112 0.0059 0.0083 0.0083 0.0039 0.0039 0.0054 0.0054 0.0047
0.0012 0.0013 0.0019
free energy = -0.732963506924E+11 energy without entropy= -0.732963506924E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 45) ---------------------------------------
eigenvalue-minimisations : 2180
total energy-change (2. order) :-0.4553335E+12 (-0.5045595E+12)
number of electron 940.9598275 magnetization
augmentation part 17.2242923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
1.3145 1.3145 1.0051 1.0051 0.5976 0.6283 0.6283 0.4664 0.4664 0.3729
0.3729 0.3321 0.3321 0.2718 0.2718 0.1840 0.1840 0.1771 0.2289 0.2094
0.1365 0.1275 0.1275 0.0719 0.0433 0.0454 0.0454 0.0450 0.0169 0.0147
0.0139 0.0139 0.0121 0.0121 0.0059 0.0059 0.0058 0.0058 0.0047 0.0038
0.0038 0.0012 0.0019 0.0012
free energy = -0.528629894945E+12 energy without entropy= -0.528629894945E+12
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 46) ---------------------------------------
eigenvalue-minimisations : 2122
total energy-change (2. order) : 0.5286289E+12 (-0.4745102E+05)
number of electron 958.3226451 magnetization
augmentation part 99.8278128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2605
2.4522 1.9216 0.7475 0.7475 0.5103 0.5103 0.4104 0.4104 0.3199 0.3199
0.3103 0.3103 0.2624 0.2060 0.2060 0.1506 0.1506 0.1036 0.1036 0.0514
0.0469 0.0199 0.0199 0.0171 0.0190 0.0190 0.0065 0.0065 0.0065 0.0065
0.0039 0.0039 0.0089 0.0074 0.0074 0.0055 0.0055 0.0012 0.0013 0.0013
free energy = -0.101845259082E+07 energy without entropy= -0.101845259668E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 47) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) :-0.6669684E+06 (-0.7895967E+05)
number of electron 862.0195960 magnetization
augmentation part 118.9932715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2550
2.4519 1.9212 0.7475 0.7475 0.5102 0.5102 0.4104 0.4104 0.3198 0.3198
0.3104 0.3104 0.2624 0.1499 0.1499 0.2060 0.2060 0.1033 0.1033 0.0530
0.0521 0.0209 0.0209 0.0175 0.0175 0.0176 0.0176 0.0170 0.0108 0.0108
0.0093 0.0064 0.0064 0.0054 0.0054 0.0038 0.0038 0.0047 0.0012 0.0013
0.0018
free energy = -0.168542101288E+07 energy without entropy= -0.168542097527E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 48) ---------------------------------------
eigenvalue-minimisations : 1898
total energy-change (2. order) : 0.9866870E+06 (-0.2398717E+05)
number of electron 856.1857906 magnetization
augmentation part 152.1266880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2682
2.3894 1.8321 0.8940 0.7472 0.7472 0.5184 0.5184 0.4077 0.4077 0.3188
0.3188 0.3186 0.3186 0.2605 0.2064 0.2064 0.1434 0.1434 0.1103 0.1080
0.1080 0.0473 0.0189 0.0189 0.0218 0.0185 0.0185 0.0125 0.0125 0.0107
0.0107 0.0085 0.0069 0.0069 0.0054 0.0054 0.0038 0.0038 0.0048 0.0012
0.0013 0.0018
free energy = -0.698734006711E+06 energy without entropy= -0.698734027354E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 49) ---------------------------------------
eigenvalue-minimisations : 2066
total energy-change (2. order) :-0.5675121E+07 (-0.4757812E+07)
number of electron 973.5106856 magnetization
augmentation part 113.8365869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2619
2.3894 1.8321 0.8941 0.7472 0.7472 0.5184 0.5184 0.4077 0.4077 0.3188
0.3188 0.3186 0.3186 0.2605 0.2064 0.2064 0.1434 0.1434 0.1103 0.1080
0.1080 0.0473 0.0189 0.0189 0.0216 0.0186 0.0186 0.0125 0.0125 0.0107
0.0107 0.0085 0.0069 0.0069 0.0054 0.0054 0.0048 0.0038 0.0038 0.0012
0.0018 0.0013 0.0000
free energy = -0.637385540955E+07 energy without entropy= -0.637385542115E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 50) ---------------------------------------
eigenvalue-minimisations : 1783
total energy-change (2. order) :-0.2594153E+11 (-0.2580460E+11)
number of electron 1029.8980448 magnetization
augmentation part 51.6968773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2559
2.3895 1.8313 0.8905 0.7522 0.7522 0.5174 0.5174 0.4040 0.4040 0.3165
0.3165 0.3174 0.3174 0.2624 0.1439 0.1439 0.2071 0.2071 0.1102 0.1079
0.1079 0.0478 0.0190 0.0190 0.0206 0.0206 0.0181 0.0126 0.0126 0.0107
0.0107 0.0085 0.0069 0.0069 0.0054 0.0054 0.0048 0.0038 0.0038 0.0018
0.0013 0.0016 0.0012 0.0001
free energy = -0.259479050153E+11 energy without entropy= -0.259479050153E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 51) ---------------------------------------
eigenvalue-minimisations : 2210
total energy-change (2. order) : 0.1522132E+11 (-0.9580018E+10)
number of electron 1098.4774487 magnetization
augmentation part 71.2562316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1921
2.3413 1.0848 0.6214 0.4640 0.4252 0.4252 0.3004 0.3004 0.3141 0.3141
0.2655 0.1721 0.0917 0.0917 0.0855 0.0855 0.0598 0.0382 0.0382 0.0375
0.0192 0.0159 0.0133 0.0133 0.0085 0.0082 0.0082 0.0050 0.0050 0.0043
0.0043 0.0051 0.0046 0.0046 0.0034 0.0017 0.0001 0.0011 0.0011 0.0014
free energy = -0.107265900032E+11 energy without entropy= -0.107265900032E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 52) ---------------------------------------
eigenvalue-minimisations : 1466
total energy-change (2. order) : 0.1048283E+11 (-0.8484917E+05)
number of electron 858.8720380 magnetization
augmentation part 54.5500734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1875
2.3412 1.0847 0.6209 0.4670 0.4246 0.4246 0.3009 0.3009 0.3140 0.3140
0.2651 0.1717 0.0915 0.0915 0.0855 0.0855 0.0607 0.0390 0.0390 0.0377
0.0194 0.0159 0.0128 0.0128 0.0085 0.0078 0.0078 0.0048 0.0048 0.0042
0.0042 0.0053 0.0045 0.0045 0.0026 0.0026 0.0013 0.0011 0.0011 0.0001
0.0002
free energy = -0.243760936637E+09 energy without entropy= -0.243760936649E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 53) ---------------------------------------
eigenvalue-minimisations : 1402
total energy-change (2. order) : 0.2433702E+09 (-0.8876714E+05)
number of electron 1151.5233723 magnetization
augmentation part 95.9838964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1847
2.3424 1.0875 0.6181 0.4917 0.4227 0.4227 0.3032 0.3032 0.3131 0.3131
0.2607 0.1498 0.1377 0.0869 0.0869 0.0710 0.0581 0.0581 0.0539 0.0350
0.0208 0.0138 0.0138 0.0118 0.0118 0.0085 0.0067 0.0067 0.0084 0.0084
0.0045 0.0045 0.0046 0.0046 0.0050 0.0029 0.0015 0.0015 0.0001 0.0011
0.0011 0.0013
free energy = -0.390781920537E+06 energy without entropy= -0.390781920537E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 54) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.8536981E+05 (-0.2818054E+05)
number of electron 1069.8245737 magnetization
augmentation part 106.3553306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
2.3413 1.0915 0.6258 0.4606 0.4182 0.4182 0.3201 0.3201 0.3111 0.3111
0.2778 0.2187 0.2187 0.1888 0.1001 0.0804 0.0804 0.0690 0.0690 0.0325
0.0325 0.0300 0.0182 0.0122 0.0122 0.0113 0.0090 0.0065 0.0066 0.0066
0.0075 0.0075 0.0046 0.0046 0.0048 0.0037 0.0037 0.0028 0.0013 0.0001
0.0010 0.0010 0.0012
free energy = -0.305412110829E+06 energy without entropy= -0.305412027915E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 55) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.7828689E+07 (-0.7600393E+07)
number of electron 961.9398503 magnetization
augmentation part 68.4637379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2271
2.3587 1.1060 0.9319 0.9319 0.5383 0.5383 0.4293 0.4293 0.3010 0.3010
0.3699 0.3699 0.2823 0.2823 0.1938 0.0853 0.0853 0.0750 0.0750 0.0741
0.0361 0.0361 0.0346 0.0189 0.0149 0.0123 0.0123 0.0086 0.0063 0.0063
0.0059 0.0064 0.0064 0.0059 0.0047 0.0047 0.0039 0.0039 0.0028 0.0013
0.0001 0.0010 0.0010 0.0012
free energy = -0.813410096083E+07 energy without entropy= -0.813410097247E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 56) ---------------------------------------
eigenvalue-minimisations : 2090
total energy-change (2. order) : 0.7014630E+07 (-0.2445786E+05)
number of electron 865.4242402 magnetization
augmentation part 72.0187482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2237
2.4496 0.9655 0.9655 0.8496 0.8496 0.4887 0.4798 0.4798 0.2828 0.2402
0.2402 0.1566 0.1264 0.0702 0.0505 0.0505 0.0309 0.0254 0.0254 0.0159
0.0159 0.0107 0.0084 0.0073 0.0073 0.0069 0.0069 0.0062 0.0062 0.0055
0.0055 0.0044 0.0039 0.0039 0.0018 0.0014 0.0001 0.0011 0.0011 0.0008
free energy = -0.111947096067E+07 energy without entropy= -0.111947097227E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 57) ---------------------------------------
eigenvalue-minimisations : 1690
total energy-change (2. order) :-0.3856309E+07 (-0.2955060E+07)
number of electron 890.6119308 magnetization
augmentation part 64.2026269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2204
2.4504 0.9683 0.9683 0.8469 0.8469 0.4872 0.4779 0.4779 0.2858 0.2367
0.2367 0.1583 0.1344 0.0809 0.0620 0.0620 0.0388 0.0296 0.0296 0.0249
0.0155 0.0155 0.0113 0.0113 0.0107 0.0093 0.0084 0.0082 0.0061 0.0061
0.0048 0.0048 0.0039 0.0039 0.0038 0.0028 0.0013 0.0001 0.0011 0.0011
0.0008
free energy = -0.497578033384E+07 energy without entropy= -0.497578034544E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 58) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) : 0.2941994E+07 (-0.7385697E+05)
number of electron 807.1940901 magnetization
augmentation part 53.8046770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2240
2.4520 0.9795 0.9795 0.8669 0.8669 0.4640 0.4640 0.4457 0.2993 0.2993
0.2476 0.2476 0.1498 0.0991 0.1211 0.1211 0.0506 0.0506 0.0304 0.0304
0.0188 0.0158 0.0158 0.0105 0.0103 0.0076 0.0068 0.0068 0.0084 0.0069
0.0069 0.0044 0.0044 0.0043 0.0043 0.0039 0.0025 0.0013 0.0001 0.0011
0.0011 0.0007
free energy = -0.203378631778E+07 energy without entropy= -0.203378632943E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 59) ---------------------------------------
eigenvalue-minimisations : 1818
total energy-change (2. order) : 0.2003634E+06 (-0.3039899E+05)
number of electron 776.6243393 magnetization
augmentation part 49.1886576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
2.4505 1.0148 1.0148 0.8709 0.8709 0.5221 0.5221 0.4692 0.4643 0.4643
0.2872 0.2446 0.2446 0.1707 0.1133 0.1133 0.0845 0.0559 0.0559 0.0335
0.0335 0.0213 0.0158 0.0158 0.0099 0.0098 0.0078 0.0065 0.0065 0.0076
0.0076 0.0082 0.0044 0.0044 0.0042 0.0042 0.0040 0.0030 0.0013 0.0001
0.0011 0.0011 0.0008
free energy = -0.183342295396E+07 energy without entropy= -0.183342296566E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 60) ---------------------------------------
eigenvalue-minimisations : 1834
total energy-change (2. order) :-0.4992637E+09 (-0.4997456E+09)
number of electron 776.6243393 magnetization
augmentation part 49.1886576 magnetization
free energy = -0.501097167657E+09 energy without entropy= -0.501097167591E+09
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1-124.9307 2-129.0389 3-132.3674 4-124.0495 5-128.2931
6-132.8901 7-132.5634 8-119.5655 9-132.0744 10-128.6814
11-118.8478 12-134.6562 13-130.8303 14-133.6425 15-135.0030
16-127.8671 17-136.9442 18-127.8745 19-129.1612 20-134.2982
21-131.5127 22-129.3498 23-136.1681 24-124.2344 25-126.3184
26-129.1241 27-126.0734 28-132.3643 29-132.1042 30-128.9911
31-137.9521 32-127.8562 33-129.7594 34-133.5034 35-126.1530
36-133.6042 37-137.3396 38-124.0250 39-156.8305 40-124.5765
41-128.1283 42-132.4601 43-123.6548 44-109.3660 45-129.4808
46-127.5217 47-134.0891 48-125.7347 49-126.9128 50-126.4417
51-126.3508 52-129.5143 53-124.0297 54-132.6415 55-132.7608
56-123.2378 57-126.8535 58-132.4407 59-129.3086 60-126.7372
61-128.2088 62-128.6699 63-127.1191 64-133.5466 65-128.6056
66-128.6849 67-132.4103 68-122.1276 69-124.9969 70-131.4824
71-124.7768 72-130.7398 73-130.3365 74-129.4710 75-123.3065
76-121.7620 77-127.9146 78-132.0507 79-125.3573 80-130.7008
81-133.1039 82-128.7299 83-143.3206 84-121.7876 85-127.7752
86-132.9464 87-125.5916 88-135.8785 89-138.1721 90-121.6977
91-127.9538 92-120.6755 93-123.9166 94-137.6339 95-125.5631
96-140.7242 97-128.9931 98-122.3772 99-154.4852 100-121.3687
101-126.1795 102-133.2877 103-122.0383 104-136.3835 105-125.5391
106-135.5335 107-131.8278 108-128.9830 109-129.9565 110-133.4819
111-133.9072 112-123.1904 113-136.6149 114-129.2897 115-123.0187
116-134.8606 117-134.4272 118-128.3067 119-130.4121 120-124.9030
121-125.6395 122-130.0482 123-124.5526 124-133.1322 125-131.4094
126-125.1521 127-123.6334 128-123.0972 129-123.7203 130-133.9702
131-127.1915 132-130.1391 133-126.4033 134-121.1576 135-121.9980
136-121.7950 137-125.8449 138-135.0516 139-123.2452 140-125.9243
141-133.9548 142-118.3554 143-113.0476 144-121.8402 145-124.2431
146-137.0412 147-119.2996 148-126.5463 149 -84.7861 150-117.3312
151-137.7500 152-120.5223 153-121.4430 154-137.7936 155-124.1480
156-126.4136 157-124.6428 158-132.3029 159-133.6763 160-129.1633
161-129.3030 162-130.9527 163-134.2694 164-127.6249 165-134.1172
166-125.4849 167-121.5643 168-133.8616 169-128.6540 170-132.9050
171-127.1631 172-122.5808 173-132.0550 174-127.0646 175-123.6072
176-131.3599 177-131.1567 178-128.0027 179-134.3555 180-122.7585
181-131.1975 182-134.2069 183-126.7511 184-133.6264 185-133.3289
186-128.0370 187-123.2621 188-120.9041 189-127.1699 190-131.6921
191-124.3957 192-131.0408 193 -48.4301 194-126.5054 195-136.2047
196-121.8968 197-125.5623 198-120.3580 199-122.1733 200-132.8728
201-134.9014 202-122.8999 203-120.1021 204-125.7724 205-124.9890
206-134.5334 207-123.4287 208-115.4432 209-125.0851 210-127.3827
211-132.5563 212-125.3452 213-115.2426 214-130.0777 215-112.3450
216-114.6257 217-124.0574 218-122.8326 219-123.5680 220-120.8748
221-123.3727 222 -11.0427 223 -97.4704 224-123.7919 225-120.7014
226-121.5077 227-132.8629 228-128.2508 229-126.2935 230 -99.3832
231-119.4706 232-115.6395
E-fermi : 6.4107 XC(G=0): -2.2923 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
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95 -87.1450 2.00000
96 -86.7888 2.00000
97 -86.3700 2.00000
98 -85.7365 2.00000
99 -85.4106 2.00000
100 -85.2742 2.00000
101 -85.0839 2.00000
102 -84.8506 2.00000
103 -84.3834 2.00000
104 -83.9774 2.00000
105 -83.5749 2.00000
106 -83.2831 2.00000
107 -83.1761 2.00000
108 -82.6320 2.00000
109 -82.2612 2.00000
110 -81.6635 2.00000
111 -81.4091 2.00000
112 -80.9715 2.00000
113 -80.1645 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 753.30789 753.30789 753.30789
Ewald 343657.29739-96735.65330 62957.58360 -1577.17826 7894.21592 -1752.09948
Hartree141264.74813-17026.58675 36658.37031 -479.31608 2573.26446 -561.79203
E(xc) -4018.71512 -4059.08220 -4064.30330 -0.76417 -0.42297 -3.00035
Local ************ 79749.88074-93810.01634 1914.30228-11870.50212 1925.84070
n-local************************************************535323.64993************
augment 1181.06706 1197.04261 1112.35702 -21.22711 -15.36754 1.84764
Kinetic 8745.15072 10441.91753 10806.54328 -109.56263 -17.74024 135.99434
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total *********************************************-598766.3801267 533887.0974340***************
in kB ********************************************* -85501.7754194 76237.2374588***************
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.315E+01 0.164E+02 0.294E+03 -.656E+01 -.156E+03 -.368E+03 -.785E+05 -.396E+05 0.119E+06 0.104E+02 0.142E+03 0.743E+02
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0.996E+02 -.254E+02 -.288E+03 -.375E+02 -.147E+03 0.370E+03 0.129E+05 -.192E+05 -.365E+05 -.370E+02 0.171E+03 -.910E+02
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0.326E+02 -.616E+02 0.270E+03 -.302E+02 -.520E+02 -.371E+03 0.238E+06 0.114E+06 0.512E+05 -.877E+01 0.117E+03 0.108E+03
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-----------------------------------------------------------------------------------------------
-.137E+03 -.903E+03 -.514E+04 0.500E-11 -.200E-10 -.415E-11 -.114E+08 0.956E+07 0.117E+08 -.363E+03 0.311E+04 0.524E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80730 10.51891 5.62750 -29372.281441 -80790.000193 68732.982299
1.66040 10.74562 15.81131 59689.769164 -70094.409007-102905.182590
0.39117 10.65311 15.82661 62026.981777 -60425.671450 -86872.870476
2.47547 10.49028 5.65148 72190.585078 -58480.441637 -88819.888101
0.36797 11.75292 5.77539 287291.017147 72829.813616 835.028696
2.48368 9.42536 15.65735 -288429.341185 -976.635759 -51016.912252
3.80132 11.90963 15.65709 91556.771525 7207.393768-186843.031164
1.64073 9.28223 5.80032 123086.648911-253550.968529-100816.848984
3.83264 9.48238 15.67726 -38691.160980-134810.349642 90681.068021
1.64071 11.75200 5.78754 -39945.047764 -66704.983317 72131.623640
0.38287 9.27799 5.82188 -133747.775635 25233.267742 -91803.967885
2.47364 11.92024 15.65424 124189.045953-218679.941952 -86092.139361
3.80859 12.93913 6.10478 269640.060732-138797.524195-147702.988990
1.68514 8.33574 15.25237 387576.834265 84114.739038 46514.585286
0.35584 13.06968 15.18465 38306.504430 -57045.765763 -69923.506517
2.47302 8.14709 6.20741 -243231.497620 -91093.408618 -25182.826860
0.39535 8.30059 15.24444 -94142.114933 60412.699359 41331.296559
2.45718 12.91791 6.14332 122241.742664 174401.354703-135677.513713
3.80203 8.10616 6.22117 -40136.669248-328725.085694 100986.050592
1.65951 13.08309 15.17924 117875.579988-161709.955402 36387.314641
0.32998 13.99736 6.81998 119846.906385 16957.888416 20812.665762
2.49186 7.30629 14.60132 -338208.958916 -1611.519351 157776.145884
3.77201 14.05184 14.55163 75248.531440 -49681.143322 -38189.714875
1.67373 7.10107 6.94302 112747.064096 -49300.789223 4772.709033
3.84199 7.30456 14.59875 33726.957408 110851.950001 213262.254849
1.67979 13.98742 6.79547 34271.233809 142341.147824 -43525.590196
0.33833 7.09762 6.94946 -297728.118085 25021.991127 176457.699396
2.48013 14.12336 14.47145 226521.467351 -63678.729752 152552.530244
3.84209 14.77935 7.66534 -76632.109564 -32864.663335-127379.022551
1.70121 6.39568 13.64531 -31889.541757-112237.997795 94935.413268
0.34977 14.91685 13.55183 -433915.884773 -70421.046939 34637.425272
2.46136 6.29394 7.86512 -81396.334205 109604.571713-118343.279898
0.34937 6.41639 13.67477 -34816.369032-170679.338118-168681.509106
2.42962 14.84257 7.67031 -39778.540336 25105.639964-124933.614363
3.83004 6.28614 7.88895 273573.412284 36650.127641 -27097.231760
1.67834 14.92529 13.58664 164571.948255 199893.755265-105619.355295
0.31363 15.42473 8.79417 169397.081519 -16015.182741-119656.904621
2.45310 5.79734 12.58639 -82562.277248 -40995.837767 -98005.899692
3.66722 14.59702 11.85880 101182.273735 35437.167697 197069.619718
1.70492 5.71659 8.98056 -13362.768939 -16639.902078 -49397.267481
3.82010 5.78507 12.55949 -140695.162692-389223.561028-404286.950668
1.67357 15.48929 8.72517 -197758.649313 -31526.360314 40862.200210
0.31573 5.70864 8.98258 50463.835563 -4772.267729 -51122.633301
2.44207 15.59652 12.50048 ******************************************
3.98605 15.23686 10.12417 -64851.745023 10403.000134 -72955.883321
1.69265 5.46638 11.39980 -153960.489388 -54530.372210 295570.910289
0.30606 15.77894 11.23683 104347.160740-113540.780817-111970.936191
2.45392 5.43881 10.17265 177991.974780-155176.860236 -84677.176179
0.32721 5.46754 11.39569 103087.320176 25562.386981 27720.670068
1.83117 14.84565 10.26316 209339.012855-142431.848078-143736.063481
3.82719 5.43966 10.15175 15934.278101 -39012.024130 -82653.024243
1.66663 15.87954 11.26718 108032.278976 -4676.623605 -19366.501638
8.11593 10.53225 5.57359 38357.617077 -44572.823319 -4494.553995
5.95213 10.69413 15.85364 -109705.867531 -61921.949807-116443.130238
4.57959 10.65501 15.82625 64599.340066 -98164.115765-139639.044921
6.66106 10.47291 5.58000 33335.588752 69740.741487 -17464.492035
4.52788 11.71004 5.70597 36328.722247-148870.954970 149880.859958
6.69519 9.43323 15.70141 141713.554931-151142.326906-120732.036844
8.06751 11.84807 15.78753 32988.704487 -37034.170900 109297.296278
5.96516 9.29727 5.76202 139724.010383-214613.571872 -14606.640345
8.10211 9.45849 15.71153 66225.069192 -77025.869532 -54466.293829
5.95255 11.75678 5.63912 94516.406225 -53289.827610-179418.405174
4.56005 9.27669 5.76709 145784.326366 -20543.040416 -38785.142674
6.68662 11.94151 15.75963 -121567.160152 8497.463120 -11378.926561
8.09558 12.93887 5.90359 -1833.350954 -58705.196927 7992.024672
5.96576 8.30248 15.27890 14585.989005 -43038.503305 -52831.196616
4.56976 13.08876 15.24372 -45463.070508 -79387.389883-102744.176313
6.65686 8.14190 6.20715 116424.804114-194189.080317 65286.679568
4.57033 8.30245 15.26012 82305.410531 -83691.458245 -18992.486287
6.66317 12.91836 5.91695 21030.091235-159582.286629 30048.093638
8.10603 8.14735 6.21284 242568.293664 -15832.804292 -56891.664646
5.91187 13.03215 15.36967 84190.542188-211262.187709 224723.047668
4.54798 13.93766 6.70371 118973.155211 -43723.300137 -52913.228300
6.69400 7.28967 14.60338 27266.584075 -52590.919600 -81500.160972
7.78825 13.68913 15.00575 126279.956421 -60125.384364 139317.538353
5.95776 7.08936 6.94867 81551.071235 -91661.143499 -43530.831640
8.11740 7.30072 14.61235 58046.246509 -95734.006364 -42399.211715
5.96790 13.96349 6.66500 38818.164262 -38678.004302-291394.495047
4.56651 7.12459 6.91854 39175.960614-101144.151556 -54893.845889
6.68339 14.17017 14.73137 120784.754948 -7808.705982 -19197.924262
8.08975 14.56567 7.62635 -85127.437183 33034.255277-149802.771829
5.99843 6.42345 13.66655 147265.170688 -26120.622524 -7343.444400
4.60969 14.92062 13.67408 88372.794643 -34616.431443 31607.455683
6.69085 6.29569 7.86971 362916.238283-498862.703288 259305.728341
4.57742 6.44626 13.70613 267740.733476-235386.020391 -32602.234183
6.72357 14.65171 7.62867 6658.882350 2975.980590 -65142.526937
8.08020 6.28327 7.88372 183506.650165-186738.540664 189271.482129
5.96733 14.87725 13.77182 83117.154566 56886.762072-284790.521843
4.57193 15.25988 8.77163 137744.799037 19884.917979 265513.473997
6.70067 5.81063 12.59736 80030.437139 -23089.846827 -11611.265462
8.01149 15.18373 12.38991 128232.245576 -16466.863874-142410.667267
5.95639 5.72454 8.96589 -390201.555833 -46008.096371-222635.834474
8.10507 5.79979 12.57462 -63314.199722-254887.709680-191708.599488
5.84539 14.66808 8.74344 80048.687208 44440.884097 -41064.150676
4.57762 5.73097 8.95328 191460.730664 86983.984634 31548.502356
6.68119 15.13513 12.54873 -61767.579067 -74735.970236 9752.462960
8.07677 15.20659 9.93103 73752.211804 -84119.626116 -75839.448756
5.96885 5.46284 11.38476 37344.981314 -54050.771056 -11460.753857
3.85521 14.71022 11.35377 425968.448718 397977.911550-145988.642613
6.70213 5.43855 10.15223 22656.320705-189541.873524-130597.825009
4.57332 5.46180 11.39326 -211052.831475-115227.534682-134987.829499
6.73427 15.11565 10.15048 -17777.910104 18946.228319 -49796.944394
8.08989 5.43645 10.15690 139528.647079-195254.467868 -46372.003853
6.25709 14.29093 11.42498 35395.527472 -75465.205729 -70240.848608
12.35953 10.49934 5.60766 26515.621579-117436.758413 -14788.587455
10.21991 10.63429 15.90610 -2525.180405 -91528.874657 -79829.431624
8.82900 10.68242 15.88916 15792.493057 -20437.174781 -2612.052342
10.92985 10.48316 5.58516 102836.229923 -81550.502326 -42848.237681
8.79261 11.72531 5.56774 312392.738808-159244.499286 -97809.679552
10.93612 9.47222 15.71890 -55564.248349 -36757.873207-150269.149977
12.38178 11.85393 15.78073 69105.911421-260955.219448 -11913.608207
10.24118 9.30998 5.79311 -24735.379296 53785.541626-117280.191137
12.34683 9.42794 15.69862 -44702.940059 24221.850816 -54466.339474
10.21589 11.72123 5.59074 -76660.229628 -7164.285879-100923.557054
8.79622 9.28516 5.79113 -11043.048420 19456.939577 -52895.163828
10.95800 11.90779 15.81257 82147.783186 -73609.793610 -56909.952105
12.35509 12.85876 6.01524 39591.687199 6364.371254 -90825.104872
10.23118 8.29356 15.26503 105583.357936 2173.989283 -63404.469996
8.83747 13.03262 15.42553 35149.830788 -83589.058282 -29638.528468
10.92336 8.12118 6.25519 74121.765231-171153.298868 -11055.105463
8.81622 8.31279 15.27782 156468.575757 2285.607717 5313.258955
10.96259 12.90181 5.95699 23177.218381 -77730.484014 12309.277990
12.33825 8.19418 6.21781 143693.294015 35318.028299-173428.114512
10.23061 13.02292 15.42843 32802.594923 -86183.516647 -84242.189249
8.82679 13.92009 6.64520 227665.805967-260128.292236-309533.375603
10.95787 7.28361 14.59119 101488.791246 -58853.670009 -14539.424609
12.39521 14.00634 14.65473 90074.736463 -32899.244821 -65648.927012
10.22694 7.13579 6.91675 32952.883844 -31086.041937 -14792.273995
12.33309 7.30573 14.61278 94143.588283-201961.276791 -63396.596510
10.20567 13.91155 6.64769 41563.022954 -40431.749174 -49388.262535
8.81276 7.09355 6.94818 -400894.415298 -15570.725314-136077.685075
11.01286 14.02164 14.65639 29793.420238 -84362.102183 -82035.363539
12.29942 14.73961 7.63217 133666.377096 88327.326879 581729.209852
10.24558 6.43147 13.68811 -1161.217210-243284.134083 -39264.464639
7.26699 10.27928 9.39528 46529.214403-190395.681762 -44529.075955
10.95006 6.27846 7.88482 -91308.793509 44302.306788 -49469.772761
8.81683 6.42415 13.67736 -60746.601522-273730.821933 145437.505558
10.89864 14.62380 7.67771 49362.153016 -38035.695220-146202.564963
12.33637 6.29500 7.86513 53085.912146 -97871.409291 -54070.979482
11.15841 14.25129 13.36043 45974.125391 -64935.924448 -63700.004302
8.82247 14.79570 8.87406 78635.267452 -96249.517168 170459.716384
10.96233 5.79252 12.56807 -8704.556454-130845.581299-173828.668500
12.39201 15.32666 12.56264 136554.235172 -15395.130745 4415.334882
10.19330 5.71648 8.96588 171091.706011 18474.563430-123521.133394
12.33304 5.80597 12.60854 145985.574082-233919.816044-140616.055033
10.23314 14.89498 8.80433 42047.327127 -36229.894169-123836.063940
8.81933 5.72826 8.95758 82329.300935 -34921.577505-124730.080430
11.02458 13.97253 12.38895 65838.793252-110452.754891 -45339.838865
12.38256 15.44504 10.00185 1372088.3364821467278.472234**************
10.20929 5.46820 11.41263 45823.792267 -55050.976066 38855.743188
9.34499 13.80891 11.38120 230494.458124 18481.560670 -58917.165559
10.95602 5.43535 10.17665 115206.683066 -3813.886196 -41606.834073
8.83812 5.46608 11.40000 -111560.806748-241725.356442 8252.975347
10.88966 15.22858 10.05830 102674.145049 -42960.345569 -88247.429788
12.33781 5.43175 10.16704 162995.555167-189972.127071 52196.649258
10.21783 15.29863 11.22319 80835.057498-378719.619587 239057.711486
16.52541 10.51725 5.66290 72840.463950 -26666.365597 18219.110298
14.46965 10.69336 15.84964 77426.255293 -39617.291252 -58773.357277
13.09706 10.71252 15.87510 -90536.738447 -44970.442106 2286.494493
15.22240 10.52693 5.63967 351450.553963-199864.284624 66362.461474
13.07064 11.73889 5.67846 -16970.250491 -81697.879967 -40525.079001
15.24928 9.46007 15.69453 153887.780649-172791.858865-241848.143117
16.56734 11.93581 15.66427 53032.600345 -34212.470787 -66194.437676
14.43162 9.32611 5.81413 109460.441000 -30109.314511 -34885.796400
16.54631 9.50104 15.69668 -260122.507120-162451.473237-161688.177379
14.45777 11.70530 5.69793 232983.339105 52334.142098 32127.249043
13.05731 9.27869 5.81818 78772.477943 -11721.932101-114462.344816
15.19634 11.90845 15.67702 93044.246698 -62836.259915 -60640.158036
16.55976 12.90630 6.12556 250658.978266-204327.831272-130130.966222
14.42904 8.31981 15.26814 60647.157828 326410.319086 74602.686314
13.06779 13.05669 15.30345 77544.373858 45760.992066 -40230.980705
15.21826 8.10170 6.28363 49110.974151-121815.942831-190852.280670
13.09732 8.29241 15.25577 171704.735332 116283.923829 80522.663052
15.21586 12.94423 6.13910 -14495.119541 -41148.393775-133029.972778
16.53756 8.16253 6.23973 183184.870031 21427.219344-144399.377959
14.53511 13.01862 15.26426 72688.447462 -85367.077368 86168.862379
13.08113 13.92279 6.76520 63830.558138 -79571.841577 -98465.227880
15.25148 7.27901 14.57930 -25649.293694 -25624.858094 -67849.495310
16.59662 14.05489 14.48431 12363.848904 -93605.950964 -20201.262677
14.45706 7.13795 6.92877 36789.158281 -20505.254847 -55511.960888
16.55015 7.29379 14.58529 -274304.934545-105324.803938 -86094.253933
14.49535 13.89929 6.77194 -43283.043927 -89196.950820-144682.795144
13.06059 7.06902 6.99084 197357.067029-216834.307496 30389.239354
15.19093 14.07932 14.51830 43980.883341 -74739.630538 -40479.695594
16.57904 14.79689 7.70943 28411.178142 -80729.286424-117137.468021
14.45677 6.42582 13.68728 -209040.349412-183831.247568-183539.937738
13.04315 14.81691 13.75639 87139.148487-165119.053367 -88668.795730
15.17955 6.25524 7.90956 114395.547782 -6480.242387 -65683.004267
13.07891 6.40620 13.65963 165931.813105 60675.983746 -55638.108321
15.18969 14.78368 7.72499 59290.932951-136068.719122-137871.166712
16.58031 6.28325 7.86681 14098.550620 124060.832028 -72970.150158
14.52899 14.90396 13.66587 -43692.652935 -34158.620801 21782.164669
12.94908 14.87880 9.14157 -204502.510197-781300.560435 7195.809538
15.21051 5.78281 12.55943 2215.611655 -30171.716191 -74214.181026
16.58801 15.45643 12.47449 -21402.376445 -38487.823031-116591.546090
14.46734 5.71180 8.96876 36917.659936 -37169.594040 48447.152943
16.59107 5.78679 12.56587 53809.450519 130418.657438 4274.335277
14.47396 15.35685 8.82951 -174307.563329 -11390.162254-114643.444861
13.07910 5.71539 8.96547 76397.497006 -32112.657574 -56971.505247
15.19312 15.39269 12.49888 38796.027241 -84120.873549 -56897.641243
16.57599 15.69070 10.00201 -593.341645 2009.058994 48025.403480
14.47782 5.46696 11.40575 66648.241700 -2492.674599 -70327.469431
13.20575 13.90325 10.92585 106833.600725 55489.065741 -77885.320242
15.19440 5.43643 10.16374 -212267.619607 -19556.169196 -61284.133700
13.08772 5.46187 11.39531 190907.280192-188251.671985 -30825.455594
15.19296 15.66613 10.00337 52748.766701 -86937.884820 39641.509825
16.59419 5.43620 10.18723 43851.482947 -96402.648661 -8410.841211
14.48532 15.63135 11.24935 42349.541863 -11848.715828 -85698.808251
7.75014 18.82546 9.25136 68148.190353-763115.1025011458366.977524
9.72102 19.60022 10.84933 1111745.743206************** 291757.557911
7.98112 18.97228 11.21229 -357088.952811 350241.653797-456323.327024
4.18643 17.64971 15.76293 ************** 529202.942042-741816.299976
9.04617 18.52438 13.45925 766543.2760891734926.767152 389697.313193
6.76751 17.88248 13.29511 -893200.6425582188218.3344972239531.736309
3.78464 18.72721 9.02522 4791372.369938****************************
5.19969 18.89458 9.57256 ******************************************
4.67872 19.17088 11.83291 2059452.673486**************-580421.698804
6.10031 19.15047 10.85481 1607409.1979652875566.630442 -52487.405026
4.22754 18.17601 14.22968 11525.8749083501959.432012**************
10.69526 18.27240 12.94215 ******************************************
11.09663 17.51444 9.92015 3313719.444784**************-316168.342805
2.57417 18.27131 11.68371 691273.748622**************1687808.298294
9.19862 17.01112 8.46219 642456.076911 830159.827076-233198.880619
6.57810 17.48516 8.66625 2041237.812913-359472.127295**************
10.91974 18.27430 7.39679 -454127.296964-504572.992655 536891.698379
13.20080 17.59718 7.56303 549862.649867 161104.018529-349415.347615
6.28991 16.44417 15.10862 -168058.154226 262168.689670 367258.370313
12.87761 19.22388 11.93341 544118.959095-308368.3259001729312.525344
10.83872 17.60701 15.08655 ************** 44661.1145573790886.790891
12.88723 16.96048 14.25578 ******************************************
10.00428 21.26567 19.20696 -683027.8051852498910.3006231074769.195232
13.98559 18.11859 9.56977 602521.936886 514112.515613-251741.801019
-----------------------------------------------------------------------------------
total drift: **************9562256.075647**************
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = ******************** eV
energy without entropy=******************** energy(sigma->0) =******************
d Force = 0.1433342E+08[ 0.287E+08, 0.289E+04] d Energy = 0.5010952E+09-0.487E+09
d Force = 0.4528918E+05[ 0.401E+05, 0.505E+05] d Ewald = 0.4417281E+05 0.112E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.398E+14 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0000
eigenvalue spectrum of G is 0.0000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 2210
total energy-change (2. order) : 0.1829366E+07 (-0.2938706E+05)
number of electron 1168.0000110 magnetization
augmentation part 92.7410604 magnetization
free energy = -0.405673777700E+04 energy without entropy= -0.405671674640E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 2258
total energy-change (2. order) :-0.1836735E+04 (-0.7978636E+04)
number of electron 1167.9999967 magnetization
augmentation part 156.1188720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
0.7016
free energy = -0.589347234743E+04 energy without entropy= -0.589350808756E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 2138
total energy-change (2. order) : 0.6671628E+03 (-0.1380962E+04)
number of electron 1167.9999925 magnetization
augmentation part 155.0591444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
0.6737 0.6737
free energy = -0.522630951862E+04 energy without entropy= -0.522625434284E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.4105603E+03 (-0.3066327E+03)
number of electron 1167.9999881 magnetization
augmentation part 165.2430162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
1.1713 1.1713 0.3558
free energy = -0.481574926680E+04 energy without entropy= -0.481578762609E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.1294866E+04 (-0.2538978E+03)
number of electron 1167.9999867 magnetization
augmentation part 147.0510662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7386
1.1896 1.1896 0.3440 0.2311
free energy = -0.352088292365E+04 energy without entropy= -0.352088031850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.2377209E+03 (-0.8127238E+02)
number of electron 1167.9999880 magnetization
augmentation part 152.3040238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
1.2105 1.2105 0.3415 0.3415 0.1234
free energy = -0.328316202468E+04 energy without entropy= -0.328316393533E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) :-0.1661213E+02 (-0.2411575E+02)
number of electron 1167.9999911 magnetization
augmentation part 157.3713517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
1.2048 1.2048 0.3496 0.3496 0.1240 0.1240
free energy = -0.329977415461E+04 energy without entropy= -0.329983636858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 2068
total energy-change (2. order) :-0.1009394E+02 (-0.3493981E+01)
number of electron 1167.9999910 magnetization
augmentation part 156.6320233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4812
1.2086 1.2086 0.3434 0.3434 0.1293 0.0674 0.0674
free energy = -0.330986809741E+04 energy without entropy= -0.330987287317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.2204589E+01 (-0.2340179E+01)
number of electron 1167.9999909 magnetization
augmentation part 156.1327765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4376
1.2095 1.2095 0.3444 0.3444 0.1671 0.1064 0.1064 0.0128
free energy = -0.330766350805E+04 energy without entropy= -0.330747409263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.5470163E+00 (-0.6512874E+00)
number of electron 1167.9999901 magnetization
augmentation part 157.6021812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4196
1.2148 1.2148 0.3621 0.3429 0.2081 0.1689 0.1689 0.0756 0.0201
free energy = -0.330821052440E+04 energy without entropy= -0.330810363499E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.2577127E+02 (-0.2303159E+02)
number of electron 1167.9999919 magnetization
augmentation part 155.5448847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4529
1.2206 1.2206 0.3321 0.3458 0.3458 0.3579 0.3579 0.1824 0.1469 0.0195
free energy = -0.333398179245E+04 energy without entropy= -0.333396739510E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1522
total energy-change (2. order) :-0.7643693E+02 (-0.6104731E+01)
number of electron 1167.9999905 magnetization
augmentation part 157.4206378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5299
1.2387 1.2387 0.6221 0.6221 0.4573 0.4120 0.4120 0.4073 0.2754 0.1238
0.0195
free energy = -0.341041872647E+04 energy without entropy= -0.341034606343E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.1153431E+04 (-0.2857347E+03)
number of electron 1167.9999912 magnetization
augmentation part 147.2831662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
1.3334 1.3334 0.8906 0.8906 0.4925 0.4953 0.4953 0.3960 0.3960 0.2596
0.1246 0.0195
free energy = -0.456385017798E+04 energy without entropy= -0.456391672385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) :-0.4191841E+04 (-0.6667542E+02)
number of electron 1167.9999873 magnetization
augmentation part 150.4934402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6031
1.3826 1.3826 1.0468 1.0468 0.4981 0.4868 0.4868 0.3920 0.3920 0.3024
0.2787 0.1246 0.0195
free energy = -0.875569167548E+04 energy without entropy= -0.875562763971E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 2492
total energy-change (2. order) :-0.1657504E+05 (-0.7849040E+04)
number of electron 1167.9999927 magnetization
augmentation part 140.8639489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
1.3810 1.3810 1.0496 1.0496 0.4981 0.4874 0.4874 0.3925 0.3925 0.3050
0.2776 0.1246 0.0195 0.0017
free energy = -0.253307356810E+05 energy without entropy= -0.253307222426E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1131257E+04 (-0.2353402E+04)
number of electron 1167.9999917 magnetization
augmentation part 143.6824830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
1.3996 1.3996 1.0189 1.0189 0.4980 0.4869 0.4869 0.3912 0.3912 0.2830
0.2830 0.1245 0.0195 0.0610 0.0005
free energy = -0.264619929087E+05 energy without entropy= -0.264619443761E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) : 0.2624225E+05 (-0.8869535E+06)
number of electron 1167.9999895 magnetization
augmentation part 147.0525422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5092
1.4701 1.4701 0.8742 0.8742 0.4987 0.5112 0.5112 0.4128 0.4128 0.3107
0.3107 0.2661 0.1246 0.0195 0.0802 0.0005
free energy = -0.219743065308E+03 energy without entropy= -0.219824804687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.1347741E+05 (-0.2466082E+04)
number of electron 1167.9999923 magnetization
augmentation part 140.7100936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5118
1.8808 1.2255 0.4995 0.7182 0.7182 0.6370 0.6370 0.4291 0.4291 0.3570
0.3570 0.3351 0.2566 0.1246 0.0195 0.0761 0.0005
free energy = -0.136971528346E+05 energy without entropy= -0.136971405524E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 2684
total energy-change (2. order) :-0.7959341E+03 (-0.2278502E+03)
number of electron 1167.9999864 magnetization
augmentation part 136.6919735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4840
1.8862 1.2215 0.4995 0.7176 0.7176 0.6378 0.6378 0.4282 0.4282 0.3575
0.3575 0.3342 0.2565 0.1246 0.0760 0.0195 0.0005 0.0111
free energy = -0.144930869379E+05 energy without entropy= -0.144930921325E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.5569931E+03 (-0.1069838E+03)
number of electron 1167.9999876 magnetization
augmentation part 138.3498421 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
1.9017 1.2171 0.4999 0.6760 0.6760 0.6759 0.6759 0.4199 0.4199 0.3692
0.3692 0.3350 0.2534 0.1246 0.1608 0.1608 0.0195 0.0764 0.0005
free energy = -0.139360938140E+05 energy without entropy= -0.139361151131E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 2740
total energy-change (2. order) :-0.8206704E+01 (-0.3512023E+02)
number of electron 1167.9999881 magnetization
augmentation part 134.7794300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4631
1.8991 1.2211 0.4996 0.6910 0.6910 0.6751 0.6751 0.4337 0.4337 0.3689
0.3689 0.3350 0.2508 0.1581 0.1701 0.1701 0.1246 0.0195 0.0766 0.0005
free energy = -0.139443005184E+05 energy without entropy= -0.139442901803E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 2380
total energy-change (2. order) : 0.1557889E+03 (-0.1279434E+02)
number of electron 1167.9999879 magnetization
augmentation part 136.0131000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
1.8987 1.2211 0.5002 0.6744 0.6744 0.6837 0.6837 0.4251 0.4251 0.3287
0.3287 0.3688 0.3688 0.3349 0.2479 0.1246 0.1721 0.1721 0.0195 0.0766
0.0005
free energy = -0.137885116614E+05 energy without entropy= -0.137883550715E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.1500248E+03 (-0.1899829E+02)
number of electron 1167.9999869 magnetization
augmentation part 135.1115261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
1.8979 1.2211 0.5003 0.6768 0.6768 0.6793 0.6793 0.4282 0.4282 0.3682
0.3682 0.3686 0.3686 0.3352 0.2480 0.1742 0.1742 0.1246 0.0195 0.0766
0.0005 0.0516
free energy = -0.139385364145E+05 energy without entropy= -0.139384994898E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 2204
total energy-change (2. order) : 0.5981288E+02 (-0.3203373E+03)
number of electron 1167.9999867 magnetization
augmentation part 131.9114135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4298
1.8975 1.2212 0.6768 0.6768 0.6798 0.6798 0.5003 0.4288 0.4288 0.3711
0.3711 0.3689 0.3689 0.3353 0.2483 0.1741 0.1741 0.1246 0.0766 0.0195
0.0495 0.0005 0.0124
free energy = -0.138787235365E+05 energy without entropy= -0.138785700991E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 2687
total energy-change (2. order) : 0.9268818E+03 (-0.4717178E+03)
number of electron 1167.9999867 magnetization
augmentation part 136.7446634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
1.7759 1.2790 0.7324 0.7324 0.5003 0.6666 0.6666 0.4660 0.4660 0.4504
0.4504 0.3669 0.3669 0.3341 0.2835 0.2835 0.2478 0.2198 0.1246 0.1374
0.0195 0.0767 0.0005 0.0073
free energy = -0.129518417625E+05 energy without entropy= -0.129518229629E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 2730
total energy-change (2. order) : 0.5680727E+02 (-0.1096722E+03)
number of electron 1167.9999867 magnetization
augmentation part 136.3987362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
1.6512 1.3627 0.7187 0.7187 0.5000 0.6658 0.6658 0.4293 0.4293 0.4380
0.4380 0.3711 0.3711 0.3244 0.3244 0.3366 0.2459 0.2095 0.2095 0.1247
0.1288 0.0195 0.0767 0.0005 0.0073
free energy = -0.128950344911E+05 energy without entropy= -0.128950590306E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) : 0.2134855E+03 (-0.2426667E+02)
number of electron 1167.9999865 magnetization
augmentation part 136.9485480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4418
1.5007 1.5007 0.7591 0.7591 0.5493 0.5032 0.6978 0.6978 0.5073 0.5073
0.5139 0.5139 0.3442 0.3442 0.3440 0.2759 0.2759 0.2468 0.1862 0.1246
0.1341 0.0767 0.0195 0.0973 0.0005 0.0073
free energy = -0.126815489431E+05 energy without entropy= -0.126815945136E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 28) ---------------------------------------
eigenvalue-minimisations : 1498
total energy-change (2. order) : 0.2181998E+03 (-0.1921265E+03)
number of electron 1167.9999865 magnetization
augmentation part 136.6775810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4654
1.4959 1.4959 0.9434 0.9434 0.6714 0.7762 0.7762 0.5014 0.5767 0.5767
0.4709 0.4709 0.3797 0.3797 0.3188 0.3188 0.3419 0.2503 0.2188 0.2188
0.1246 0.1327 0.0767 0.0195 0.0778 0.0005 0.0073
free energy = -0.124633491480E+05 energy without entropy= -0.124633520051E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 29) ---------------------------------------
eigenvalue-minimisations : 1631
total energy-change (2. order) : 0.2676374E+03 (-0.1005901E+03)
number of electron 1167.9999869 magnetization
augmentation part 140.0645849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4588
1.4954 1.4954 0.9658 0.9658 0.7087 0.7685 0.7685 0.5013 0.5814 0.5814
0.4630 0.4630 0.3821 0.3821 0.3179 0.3179 0.3469 0.2482 0.2344 0.2344
0.1858 0.1246 0.1331 0.0767 0.0195 0.0765 0.0005 0.0073
free energy = -0.121957117407E+05 energy without entropy= -0.121956502029E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 30) ---------------------------------------
eigenvalue-minimisations : 2596
total energy-change (2. order) :-0.1210250E+03 (-0.2770576E+02)
number of electron 1167.9999878 magnetization
augmentation part 136.2484021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4510
1.5022 1.5022 0.9348 0.9348 0.6710 0.7820 0.7820 0.5015 0.5694 0.5694
0.4634 0.4634 0.3848 0.3848 0.3260 0.3260 0.2508 0.3472 0.2459 0.2459
0.2456 0.2088 0.1246 0.1329 0.0767 0.0195 0.0759 0.0005 0.0073
free energy = -0.123167367200E+05 energy without entropy= -0.123167049982E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 31) ---------------------------------------
eigenvalue-minimisations : 2716
total energy-change (2. order) :-0.6206900E+02 (-0.1959034E+02)
number of electron 1167.9999880 magnetization
augmentation part 136.0014045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4494
1.5070 1.5070 0.9600 0.9600 0.6944 0.7828 0.7828 0.5013 0.5882 0.5882
0.4671 0.4671 0.3897 0.3897 0.3324 0.3324 0.3495 0.2322 0.2322 0.2677
0.2677 0.2228 0.2228 0.1246 0.1329 0.0767 0.0195 0.0761 0.0005 0.0073
free energy = -0.123788057240E+05 energy without entropy= -0.123787833251E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 32) ---------------------------------------
eigenvalue-minimisations : 2428
total energy-change (2. order) :-0.2505742E+02 (-0.8038300E+01)
number of electron 1167.9999891 magnetization
augmentation part 134.1676418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4610
1.7212 1.3286 0.9985 0.9985 0.7363 0.7921 0.7921 0.5012 0.6091 0.6091
0.4705 0.4705 0.4114 0.4114 0.3907 0.3907 0.3311 0.3311 0.3458 0.2669
0.2669 0.2500 0.2158 0.2130 0.1246 0.1329 0.0767 0.0195 0.0761 0.0005
0.0073
free energy = -0.124038631400E+05 energy without entropy= -0.124038038812E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 33) ---------------------------------------
eigenvalue-minimisations : 2308
total energy-change (2. order) :-0.5933883E+02 (-0.3066226E+01)
number of electron 1167.9999876 magnetization
augmentation part 135.9874358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4762
1.6676 1.3640 1.0761 1.0761 0.7830 0.8217 0.8217 0.5012 0.5581 0.5581
0.6019 0.6019 0.4727 0.4727 0.4067 0.4067 0.3443 0.3443 0.3550 0.3013
0.3013 0.2594 0.2594 0.2357 0.2112 0.1246 0.1329 0.0767 0.0195 0.0761
0.0005 0.0073
free energy = -0.124632019650E+05 energy without entropy= -0.124631722117E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 34) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.2778513E+03 (-0.1787500E+02)
number of electron 1167.9999892 magnetization
augmentation part 134.0689614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4802
1.5048 1.5048 1.1865 1.1865 0.8015 0.5012 0.8064 0.8064 0.5995 0.5995
0.6095 0.6095 0.4828 0.4828 0.4016 0.4016 0.3670 0.3670 0.3508 0.3224
0.3224 0.2753 0.2753 0.2232 0.2232 0.1967 0.1246 0.1329 0.0767 0.0195
0.0761 0.0005 0.0073
free energy = -0.127410532748E+05 energy without entropy= -0.127410567968E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 35) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.4491613E+03 (-0.2433424E+04)
number of electron 1167.9999873 magnetization
augmentation part 131.9962718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
1.6684 1.3634 1.1950 1.1950 0.8025 0.8166 0.8166 0.5012 0.6165 0.6165
0.5935 0.5935 0.4842 0.4842 0.4149 0.4149 0.3666 0.3666 0.3406 0.3406
0.3447 0.2743 0.2743 0.2249 0.2249 0.2037 0.1246 0.1329 0.0767 0.0195
0.0761 0.0494 0.0005 0.0073
free energy = -0.122918919512E+05 energy without entropy= -0.122918872771E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 36) ---------------------------------------
eigenvalue-minimisations : 1442
total energy-change (2. order) : 0.1749828E+04 (-0.4263787E+03)
number of electron 1167.9999883 magnetization
augmentation part 133.1441882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4616
1.5076 1.5076 1.2395 1.2395 0.8078 0.8237 0.8237 0.5012 0.6197 0.6197
0.5893 0.5893 0.4871 0.4871 0.3961 0.3961 0.3934 0.3934 0.3521 0.3355
0.3355 0.2629 0.2629 0.2324 0.2145 0.1898 0.1246 0.1329 0.0761 0.0767
0.0195 0.0877 0.0252 0.0005 0.0073
free energy = -0.105420639478E+05 energy without entropy= -0.105421321982E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 37) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1987423E+04 (-0.2708337E+03)
number of electron 1167.9999895 magnetization
augmentation part 133.8865676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4571
1.5049 1.5049 1.2810 1.2810 0.8151 0.8197 0.8197 0.5012 0.6392 0.6392
0.5716 0.5716 0.4954 0.4954 0.4133 0.4133 0.3832 0.3832 0.3509 0.3266
0.3266 0.2656 0.2656 0.2301 0.2102 0.1933 0.1246 0.1329 0.1517 0.1517
0.0767 0.0761 0.0195 0.0005 0.0141 0.0073
free energy = -0.125294869628E+05 energy without entropy= -0.125294979438E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 38) ---------------------------------------
eigenvalue-minimisations : 2732
total energy-change (2. order) :-0.3802913E+02 (-0.1112580E+03)
number of electron 1167.9999898 magnetization
augmentation part 134.4103505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4436
1.6824 1.3585 1.2189 1.2189 0.7991 0.8585 0.8585 0.5012 0.5837 0.5837
0.5992 0.5992 0.4839 0.4839 0.4049 0.4049 0.3715 0.3715 0.3573 0.3313
0.3313 0.2684 0.2684 0.1753 0.2245 0.2168 0.1847 0.0761 0.1246 0.1329
0.0767 0.0195 0.1098 0.1098 0.0146 0.0005 0.0073
free energy = -0.125675160937E+05 energy without entropy= -0.125674806316E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 39) ---------------------------------------
eigenvalue-minimisations : 2636
total energy-change (2. order) :-0.2416523E+03 (-0.3217976E+02)
number of electron 1167.9999916 magnetization
augmentation part 134.5004343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4550
1.7577 1.1854 1.1854 1.3096 0.7693 0.7693 0.9116 0.9116 0.5012 0.6055
0.6055 0.5234 0.5234 0.4874 0.4874 0.4268 0.4268 0.3936 0.3936 0.3237
0.3237 0.3640 0.2447 0.2447 0.2476 0.2491 0.2491 0.2064 0.0761 0.1246
0.1329 0.1534 0.0767 0.0195 0.0556 0.0147 0.0073 0.0005
free energy = -0.128091683464E+05 energy without entropy= -0.128091447609E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 40) ---------------------------------------
eigenvalue-minimisations : 2740
total energy-change (2. order) :-0.1780712E+03 (-0.3942545E+02)
number of electron 1167.9999905 magnetization
augmentation part 133.1489285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4487
1.7146 1.2056 1.2056 1.3415 0.7903 0.7903 0.9130 0.9130 0.5012 0.6224
0.6224 0.5166 0.5166 0.4879 0.4879 0.4358 0.4358 0.3947 0.3947 0.3628
0.3213 0.3213 0.2512 0.2512 0.2502 0.2502 0.2467 0.2065 0.1246 0.1597
0.1329 0.0761 0.0767 0.0195 0.0005 0.0073 0.0147 0.0670 0.0670
free energy = -0.129872395028E+05 energy without entropy= -0.129872122586E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 41) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1987772E+03 (-0.3249532E+02)
number of electron 1167.9999920 magnetization
augmentation part 133.8529099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4587
1.6900 1.2479 1.2479 1.3632 0.9032 0.9032 0.8887 0.8887 0.5012 0.6917
0.6917 0.4827 0.4827 0.4869 0.4869 0.4534 0.4534 0.3278 0.3278 0.3809
0.3809 0.3698 0.3198 0.3198 0.2499 0.2463 0.2463 0.2264 0.2264 0.2049
0.0761 0.1246 0.1329 0.1477 0.0767 0.0195 0.0005 0.0073 0.0147 0.0583
free energy = -0.131860167262E+05 energy without entropy= -0.131859994279E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 42) ---------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.5890274E+04 (-0.3897577E+04)
number of electron 1167.9999894 magnetization
augmentation part 132.5981186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4579
1.5173 1.5173 1.2529 1.2529 0.8993 0.8993 0.9362 0.9362 0.5012 0.7005
0.7005 0.4691 0.4691 0.4879 0.4879 0.4640 0.4640 0.3680 0.3680 0.3888
0.3888 0.3405 0.3405 0.3605 0.2490 0.2490 0.2519 0.2447 0.2447 0.2055
0.0761 0.1246 0.1329 0.1542 0.1542 0.0767 0.0195 0.0005 0.0073 0.0147
0.0584
free energy = -0.190762909473E+05 energy without entropy= -0.190762881211E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 43) ---------------------------------------
eigenvalue-minimisations : 2764
total energy-change (2. order) : 0.5749238E+04 (-0.8538752E+03)
number of electron 1167.9999946 magnetization
augmentation part 135.5543963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4542
1.5289 1.5289 1.2481 1.2481 0.9635 0.9635 0.7929 0.7366 0.7366 0.5012
0.5685 0.5685 0.4858 0.4858 0.4830 0.4830 0.5283 0.5283 0.4066 0.4066
0.3585 0.3295 0.3295 0.2951 0.2951 0.2568 0.2568 0.2547 0.2423 0.2423
0.2045 0.0761 0.1246 0.1329 0.1545 0.1545 0.0767 0.0195 0.0584 0.0147
0.0005 0.0073
free energy = -0.133270532593E+05 energy without entropy= -0.133270082129E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 44) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.2157111E+03 (-0.1534766E+03)
number of electron 1167.9999948 magnetization
augmentation part 136.0694371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
1.5281 1.5281 1.2475 1.2475 0.9675 0.9675 0.7948 0.7358 0.7358 0.5012
0.5775 0.5775 0.4853 0.4853 0.4829 0.4829 0.5285 0.5285 0.4061 0.4061
0.3584 0.3297 0.3297 0.2967 0.2967 0.2563 0.2563 0.2546 0.2424 0.2424
0.2046 0.0761 0.1246 0.1329 0.1543 0.1543 0.0767 0.0584 0.0195 0.0005
0.0073 0.0099 0.0147
free energy = -0.135427643338E+05 energy without entropy= -0.135426756580E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 45) ---------------------------------------
eigenvalue-minimisations : 2716
total energy-change (2. order) :-0.1003898E+03 (-0.8092590E+02)
number of electron 1167.9999946 magnetization
augmentation part 134.8851430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4362
1.5276 1.5276 1.2426 1.2426 0.9716 0.9716 0.7965 0.7360 0.7360 0.5935
0.5935 0.5012 0.4853 0.4853 0.4827 0.4827 0.5341 0.5341 0.4040 0.4040
0.3571 0.3299 0.3299 0.2957 0.2957 0.2571 0.2571 0.2544 0.2424 0.2424
0.2045 0.1246 0.1329 0.1546 0.1546 0.0761 0.0767 0.0240 0.0195 0.0005
0.0073 0.0147 0.0305 0.0584
free energy = -0.136431541470E+05 energy without entropy= -0.136431218442E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 46) ---------------------------------------
eigenvalue-minimisations : 2716
total energy-change (2. order) :-0.2003022E+03 (-0.9333540E+02)
number of electron 1167.9999940 magnetization
augmentation part 132.8481546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3886
2.1366 1.3963 0.9122 0.9122 1.1202 0.5391 0.6973 0.6973 0.6208 0.6208
0.4848 0.4848 0.4562 0.3819 0.3819 0.1665 0.1665 0.2776 0.2776 0.3085
0.3085 0.0750 0.2911 0.2310 0.2310 0.2377 0.1748 0.1748 0.1797 0.1429
0.1429 0.1156 0.0785 0.0575 0.0129 0.0195 0.0005 0.0121 0.0121 0.0065
free energy = -0.138434563430E+05 energy without entropy= -0.138434065336E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 47) ---------------------------------------
eigenvalue-minimisations : 2204
total energy-change (2. order) :-0.4810897E+03 (-0.2647890E+03)
number of electron 1167.9999950 magnetization
augmentation part 134.3370801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3888
2.0790 0.8934 0.8934 1.1019 1.1019 0.6419 0.6746 0.6746 0.7316 0.7316
0.4804 0.4804 0.2771 0.2771 0.4604 0.4002 0.4002 0.3519 0.2892 0.2892
0.2703 0.2703 0.2899 0.2899 0.0719 0.2408 0.1965 0.1965 0.1513 0.1513
0.1359 0.1359 0.1044 0.0778 0.0593 0.0129 0.0129 0.0195 0.0141 0.0005
0.0074
free energy = -0.143245460611E+05 energy without entropy= -0.143245667572E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 48) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) : 0.1082693E+03 (-0.5391680E+04)
number of electron 1167.9999957 magnetization
augmentation part 138.1137230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3798
2.0802 0.8945 0.8945 1.1065 1.1065 0.6408 0.6731 0.6731 0.7327 0.7327
0.4802 0.4802 0.2789 0.2789 0.4557 0.3998 0.3998 0.3522 0.2901 0.2901
0.2704 0.2704 0.2897 0.2897 0.0720 0.2406 0.1959 0.1959 0.1517 0.1517
0.1355 0.1355 0.1051 0.0778 0.0591 0.0130 0.0130 0.0195 0.0144 0.0073
0.0014 0.0005
free energy = -0.142162767581E+05 energy without entropy= -0.142161298886E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 49) ---------------------------------------
eigenvalue-minimisations : 2748
total energy-change (2. order) : 0.1395407E+03 (-0.6379337E+02)
number of electron 1167.9999946 magnetization
augmentation part 138.4605526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3882
2.0923 1.2085 1.2085 0.8352 0.8352 0.7181 0.7860 0.7860 0.6472 0.6472
0.5128 0.5128 0.3439 0.3439 0.4519 0.4265 0.4265 0.3031 0.3031 0.3240
0.3240 0.2496 0.2496 0.2757 0.2757 0.0752 0.2414 0.1969 0.1969 0.1587
0.1587 0.1440 0.1121 0.1121 0.0783 0.0574 0.0142 0.0142 0.0195 0.0005
0.0032 0.0130 0.0078
free energy = -0.140767360416E+05 energy without entropy= -0.140766637701E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 50) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.7079795E+05 (-0.6055753E+05)
number of electron 1167.9999962 magnetization
augmentation part 142.2067276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3796
2.0915 1.2298 1.2298 0.8266 0.8266 0.7228 0.7877 0.7877 0.6498 0.6498
0.5130 0.5130 0.3442 0.3442 0.4420 0.4217 0.4217 0.3262 0.3262 0.3033
0.3033 0.2486 0.2486 0.2754 0.2754 0.0747 0.2414 0.1958 0.1958 0.1590
0.1590 0.1442 0.1112 0.1112 0.0782 0.0575 0.0194 0.0090 0.0141 0.0060
0.0060 0.0074 0.0005 0.0033
free energy = -0.848746887529E+05 energy without entropy= -0.848747195205E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 51) ---------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) : 0.7316271E+05 (-0.1846684E+04)
number of electron 1167.9999959 magnetization
augmentation part 148.6575090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3868
2.3650 2.0942 1.4753 0.9069 0.6356 0.6356 0.6336 0.6336 0.4426 0.4426
0.4036 0.4036 0.3402 0.3402 0.3609 0.3609 0.3476 0.2756 0.2756 0.2845
0.0699 0.2446 0.2216 0.2216 0.1668 0.1668 0.1527 0.1527 0.1141 0.1141
0.0593 0.0340 0.0340 0.0121 0.0121 0.0161 0.0098 0.0098 0.0003 0.0032
free energy = -0.117119816490E+05 energy without entropy= -0.117120559043E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 52) ---------------------------------------
eigenvalue-minimisations : 2455
total energy-change (2. order) : 0.8824511E+04 (-0.9373765E+03)
number of electron 1167.9999634 magnetization
augmentation part 124.1216389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4070
2.4317 2.1966 1.7551 0.9054 0.6479 0.6479 0.7359 0.6426 0.6426 0.4528
0.4528 0.4076 0.4076 0.3829 0.3343 0.3343 0.3543 0.3543 0.2827 0.2827
0.0696 0.2762 0.2075 0.2075 0.2154 0.1679 0.1679 0.1535 0.1535 0.1138
0.1138 0.0589 0.0337 0.0337 0.0119 0.0119 0.0161 0.0098 0.0098 0.0003
0.0032
free energy = -0.288747079541E+04 energy without entropy= -0.288744387476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 53) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.9621798E+02 (-0.5448797E+03)
number of electron 1168.0001116 magnetization
augmentation part 167.0448394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3966
2.4276 2.1926 1.6900 0.9055 0.6503 0.6503 0.7148 0.6441 0.6441 0.4487
0.4487 0.4082 0.4082 0.3829 0.3351 0.3351 0.3545 0.3545 0.2806 0.2806
0.2779 0.0710 0.2072 0.2072 0.2154 0.1672 0.1672 0.1571 0.1571 0.1155
0.1155 0.0629 0.0471 0.0340 0.0340 0.0120 0.0120 0.0158 0.0098 0.0098
0.0003 0.0032
free energy = -0.298368877593E+04 energy without entropy= -0.298363888329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 54) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.7135098E+02 (-0.1740110E+03)
number of electron 1168.0000185 magnetization
augmentation part 160.7761893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3888
2.4174 2.1782 1.6927 0.9020 0.6538 0.6538 0.6449 0.6449 0.7024 0.4481
0.4481 0.4111 0.4111 0.3359 0.3359 0.3804 0.3550 0.3550 0.2804 0.2804
0.2791 0.0724 0.2168 0.2092 0.2092 0.1663 0.1663 0.1572 0.1572 0.1356
0.0983 0.0983 0.0570 0.0315 0.0344 0.0344 0.0119 0.0119 0.0158 0.0098
0.0098 0.0003 0.0032
free energy = -0.291233779466E+04 energy without entropy= -0.291231602233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 55) ---------------------------------------
eigenvalue-minimisations : 2140
total energy-change (2. order) : 0.7362311E+02 (-0.1298353E+02)
number of electron 1167.9999943 magnetization
augmentation part 160.6457705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3812
2.4185 2.1788 1.6285 0.9069 0.6511 0.6511 0.6970 0.6448 0.6448 0.4503
0.4503 0.4214 0.4214 0.3636 0.3554 0.3554 0.3293 0.3293 0.2864 0.2864
0.2787 0.2130 0.2130 0.1668 0.1668 0.2191 0.1620 0.1543 0.1543 0.0663
0.0576 0.0576 0.1012 0.1012 0.0585 0.0350 0.0350 0.0118 0.0118 0.0163
0.0098 0.0098 0.0003 0.0032
free energy = -0.283871468893E+04 energy without entropy= -0.283863985602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 56) ---------------------------------------
eigenvalue-minimisations : 2132
total energy-change (2. order) : 0.3187545E+02 (-0.1256770E+01)
number of electron 1167.9999978 magnetization
augmentation part 161.4149618 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3757
2.4455 2.2673 1.3883 0.9974 0.6239 0.6239 0.5153 0.5153 0.4125 0.4125
0.4989 0.3736 0.3736 0.3499 0.3499 0.3562 0.2973 0.2973 0.2404 0.2058
0.2058 0.1823 0.1823 0.1753 0.0730 0.0730 0.0623 0.1437 0.1181 0.0324
0.0324 0.0509 0.0509 0.0558 0.0149 0.0043 0.0023 0.0032 0.0125 0.0074
free energy = -0.280683923433E+04 energy without entropy= -0.280673511632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 57) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.1444014E+03 (-0.1223775E+03)
number of electron 1168.0000301 magnetization
augmentation part 154.1816756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3858
2.4973 2.3729 1.3594 0.9909 0.7331 0.6204 0.6204 0.5051 0.5051 0.4221
0.4221 0.4868 0.3701 0.3701 0.3295 0.3295 0.3026 0.3026 0.3273 0.2405
0.1834 0.1834 0.2004 0.2004 0.0738 0.0738 0.0683 0.1802 0.1587 0.1160
0.0341 0.0341 0.0625 0.0479 0.0479 0.0142 0.0126 0.0047 0.0022 0.0032
0.0074
free energy = -0.266243779847E+04 energy without entropy= -0.266248782747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 58) ---------------------------------------
eigenvalue-minimisations : 1996
total energy-change (2. order) : 0.1961609E+03 (-0.7904826E+02)
number of electron 1168.0006352 magnetization
augmentation part 138.3752718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3956
2.4677 2.2986 1.3453 1.3453 0.9896 0.5368 0.5368 0.6005 0.6005 0.4067
0.4067 0.5076 0.3699 0.3699 0.3297 0.3297 0.3061 0.3061 0.3251 0.3049
0.2000 0.2000 0.2407 0.1774 0.1774 0.1809 0.1593 0.0738 0.0738 0.0640
0.1141 0.0338 0.0338 0.0625 0.0488 0.0488 0.0148 0.0046 0.0022 0.0032
0.0123 0.0075
free energy = -0.246627692723E+04 energy without entropy= -0.246626755315E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 59) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.2232797E+03 (-0.1280239E+03)
number of electron 1167.9998456 magnetization
augmentation part 136.9118889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3999
2.4585 2.3846 1.2808 1.2808 0.9612 0.5224 0.5224 0.5999 0.5999 0.5983
0.5983 0.4219 0.4219 0.3704 0.3704 0.3206 0.3206 0.3358 0.2866 0.2866
0.0738 0.0738 0.0654 0.2613 0.2004 0.2004 0.1896 0.1896 0.2263 0.2135
0.1731 0.1153 0.0333 0.0333 0.0621 0.0495 0.0495 0.0149 0.0044 0.0022
0.0032 0.0125 0.0075
free energy = -0.224299722534E+04 energy without entropy= -0.224300332397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 60) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.8331386E+02 (-0.2705685E+02)
number of electron 1167.9998456 magnetization
augmentation part 136.9118889 magnetization
free energy = -0.215968336985E+04 energy without entropy= -0.215969570229E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -70.9448 2 -69.6244 3 -69.9405 4 -71.0616 5 -70.4063
6 -70.7375 7 -70.3963 8 -71.2881 9 -70.8283 10 -70.4216
11 -71.1533 12 -69.5044 13 -70.0641 14 -71.0993 15 -69.5930
16 -71.1184 17 -70.5521 18 -70.0708 19 -71.0850 20 -69.7233
21 -69.8906 22 -71.0193 23 -69.9208 24 -71.5919 25 -71.3911
26 -69.6552 27 -71.3221 28 -69.6830 29 -69.7548 30 -71.4729
31 -69.5460 32 -71.1341 33 -71.3657 34 -69.4757 35 -71.0188
36 -69.4050 37 -69.3703 38 -71.0699 39 -83.4597 40 -71.6468
41 -71.4195 42 -68.8629 43 -71.4517 44 -69.9846 45 -69.0650
46 -71.0800 47 -69.4324 48 -71.5060 49 -71.7696 50 -68.5625
51 -70.9823 52 -69.0779 53 -71.2674 54 -70.8931 55 -70.6984
56 -71.1683 57 -70.6491 58 -71.7438 59 -70.6954 60 -70.9996
61 -71.3275 62 -70.6601 63 -70.7770 64 -70.3869 65 -69.8173
66 -71.3769 67 -69.9127 68 -71.4464 69 -70.8199 70 -70.0171
71 -71.8695 72 -70.3722 73 -70.0950 74 -71.3183 75 -71.0345
76 -70.9740 77 -71.8433 78 -70.0799 79 -70.7795 80 -70.4573
81 -69.6332 82 -71.9711 83 -70.3209 84 -71.7334 85 -71.5361
86 -69.9715 87 -71.3530 88 -69.2622 89 -69.7047 90 -71.7328
91 -66.8086 92 -71.4445 93 -71.2127 94 -69.8579 95 -71.4415
96 -67.7036 97 -68.6254 98 -71.1836 99 -83.1094 100 -71.3390
101 -71.0129 102 -68.1386 103 -70.8802 104 -67.2886 105 -70.7039
106 -70.4452 107 -70.2434 108 -71.5083 109 -70.7797 110 -70.9212
111 -69.9160 112 -71.6797 113 -71.2128 114 -71.3557 115 -71.7166
116 -70.1223 117 -70.0937 118 -71.2080 119 -71.1085 120 -71.3324
121 -71.2279 122 -70.0454 123 -71.1117 124 -70.1059 125 -69.8421
126 -71.5247 127 -69.9662 128 -71.0315 129 -71.4147 130 -69.4898
131 -71.6156 132 -69.0026 133 -68.4491 134 -71.7500 135 -71.2996
136 -71.0916 137 -71.6443 138 -68.7389 139 -71.1376 140 -69.4190
141 -69.9994 142 -71.7510 143 -68.4277 144 -71.1884 145 -72.2762
146 -69.1293 147 -71.7095 148 -68.1330 149 -67.5059 150 -71.6905
151 -67.4891 152 -71.5175 153 -71.5394 154 -68.3116 155 -71.6998
156 -67.3270 157 -70.8277 158 -70.2323 159 -70.6322 160 -71.0080
161 -70.9288 162 -70.7619 163 -69.6461 164 -71.2871 165 -71.0806
166 -70.6220 167 -71.7702 168 -69.5518 169 -70.3458 170 -70.8596
171 -69.1265 172 -71.4927 173 -71.2000 174 -70.5921 175 -71.1136
176 -69.6180 177 -69.7754 178 -71.0715 179 -69.1886 180 -71.3169
181 -70.9565 182 -69.6127 183 -70.9128 184 -69.5883 185 -70.2973
186 -72.2329 187 -70.5927 188 -71.5086 189 -72.5428 190 -69.3279
191 -71.4789 192 -68.7746 193 -65.9649 194 -72.1758 195 -68.8634
196 -71.7855 197 -71.8044 198 -68.2952 199 -71.6474 200 -68.3451
201 -68.3774 202 -71.8481 203 -67.8826 204 -71.8942 205 -72.1218
206 -68.4003 207 -72.0574 208 -68.5749 209 -96.1206 210 -95.6226
211 -96.0212 212 -95.9036 213 -93.1641 214 -92.1745 215 -98.3037
216 -98.0065 217 -97.2138 218 -97.3573 219 -96.3932 220 -91.9989
221 -94.7101 222 -98.9942 223 -97.7986 224 -94.1703 225 -93.1045
226 -97.5460 227 -97.8684 228 -86.0802 229 -88.8098 230 -97.3378
231 -98.4743 232 -89.6344
E-fermi : -14.2121 XC(G=0): -4.2229 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -71.1648 2.00000
2 -68.7223 2.00000
3 -65.9431 2.00000
4 -63.5262 2.00000
5 -62.6305 2.00000
6 -62.5432 2.00000
7 -62.4101 2.00000
8 -62.2176 2.00000
9 -62.1788 2.00000
10 -61.8853 2.00000
11 -61.8697 2.00000
12 -61.7124 2.00000
13 -61.6531 2.00000
14 -61.5843 2.00000
15 -61.3940 2.00000
16 -61.3509 2.00000
17 -61.3109 2.00000
18 -61.2382 2.00000
19 -61.1629 2.00000
20 -60.9668 2.00000
21 -60.7343 2.00000
22 -60.7190 2.00000
23 -60.6562 2.00000
24 -60.5522 2.00000
25 -60.5512 2.00000
26 -60.2604 2.00000
27 -60.0070 2.00000
28 -59.9526 2.00000
29 -59.8590 2.00000
30 -59.6825 2.00000
31 -59.5842 2.00000
32 -59.2695 2.00000
33 -59.2678 2.00000
34 -59.2325 2.00000
35 -59.1298 2.00000
36 -58.7179 2.00000
37 -58.6943 2.00000
38 -58.4570 2.00000
39 -58.2965 2.00000
40 -58.1365 2.00000
41 -57.9655 2.00000
42 -57.9609 2.00000
43 -57.5668 2.00000
44 -57.4772 2.00000
45 -57.4431 2.00000
46 -57.2341 2.00000
47 -57.1154 2.00000
48 -57.0190 2.00000
49 -56.8622 2.00000
50 -56.8208 2.00000
51 -56.7042 2.00000
52 -56.6529 2.00000
53 -56.5672 2.00000
54 -56.5023 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 753.30789 753.30789 753.30789
Ewald 344515.13872-96281.60532 62804.70132 -1968.06550 6892.04394 -1648.05579
Hartree348491.52608-62909.61128 90741.40989 -1893.90635 5967.47003 -2421.07416
E(xc) -4774.39661 -4833.12091 -4838.74182 0.67989 0.33992 -1.42996
Local ************145154.75374************ 4013.23434-12926.31019 3735.38390
n-local -1414.85754 -1594.03725 -1459.73093 12.40808 -11.35405 44.17320
augment 1778.22799 1897.46997 1764.12943 -10.66315 11.62571 -32.90877
Kinetic 17797.83904 19169.58594 19198.37012 -21.72673 14.04685 1.33866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1393.1713058 1356.7427642 2033.6690125 131.9605842 -52.1377791 -322.5729219
in kB 198.9400609 193.7381907 290.4009259 18.8435166 -7.4450952 -46.0623015
external PRESSURE = 227.6930591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.538E+01 0.145E+03 0.368E+03 -.693E+01 -.155E+03 -.370E+03 0.127E+00 -.658E+00 0.820E+00 0.342E+01 0.937E+01 0.469E+00
-.134E+02 0.141E+03 -.368E+03 0.224E+02 -.160E+03 0.369E+03 0.295E+01 -.248E+01 -.466E+00 -.251E+01 0.184E+02 -.248E+00
0.289E+02 0.129E+03 -.370E+03 -.356E+02 -.147E+03 0.371E+03 -.387E+01 0.405E+00 -.728E+00 0.365E+00 0.202E+02 0.202E-01
0.316E+02 0.129E+03 0.358E+03 -.365E+02 -.140E+03 -.359E+03 -.236E+01 -.850E-01 0.115E+01 0.164E+01 0.122E+02 -.320E+00
0.223E+02 0.374E+02 0.366E+03 -.277E+02 -.510E+02 -.371E+03 -.311E+01 -.356E+00 0.616E+00 -.139E+00 0.135E+02 0.427E+01
0.303E+02 0.220E+03 -.351E+03 -.336E+02 -.234E+03 0.349E+03 -.142E+01 0.402E+00 -.110E+01 -.287E+00 0.164E+02 0.378E+01
0.187E+02 0.891E+02 -.377E+03 -.163E+02 -.104E+03 0.384E+03 0.185E+01 -.973E+00 0.553E-01 0.121E+01 0.154E+02 -.649E+01
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0.435E+01 0.237E+03 -.349E+03 -.474E+01 -.252E+03 0.347E+03 0.626E+00 -.139E+01 -.931E+00 0.171E+01 0.142E+02 0.220E+01
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-.398E+03 -.494E+03 -.208E+04 0.296E+03 0.531E+03 0.217E+04 0.893E+01 -.554E+01 0.129E+02 0.976E+02 -.336E+02 -.106E+03
-.110E+04 -.241E+04 -.502E+03 0.107E+04 0.251E+04 0.485E+03 0.431E+01 0.665E+01 0.895E+00 0.257E+02 -.110E+03 0.150E+02
-.416E+03 -.117E+04 -.234E+04 0.434E+03 0.114E+04 0.247E+04 -.151E+01 0.652E+00 0.970E+01 -.131E+02 0.313E+02 -.128E+03
-.626E+03 -.156E+04 -.132E+04 0.777E+03 0.146E+04 0.144E+04 0.112E+02 -.285E+01 0.779E+00 -.157E+03 0.131E+03 -.110E+03
-.910E+02 -.104E+04 -.601E+03 0.732E+02 0.105E+04 0.633E+03 -.133E+01 -.845E+01 -.551E+01 0.194E+02 -.154E+01 -.256E+02
-.113E+04 -.209E+04 -.484E+02 0.108E+04 0.203E+04 -.378E+03 0.393E+01 0.354E+01 -.574E-01 0.465E+02 0.549E+02 0.437E+03
-----------------------------------------------------------------------------------------------
-.136E+04 0.175E+02 -.264E+04 0.114E-11 -.841E-11 0.261E-11 -.163E+02 0.108E+03 0.416E+02 0.138E+04 -.137E+03 0.259E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80830 10.52168 5.62515 2.020395 -1.449757 -0.158045
1.65836 10.74802 15.81483 9.452224 -3.176937 -0.054186
0.38904 10.65518 15.82959 -10.203831 2.719000 0.015381
2.47300 10.49229 5.65453 -5.588802 1.191805 -0.117805
0.35812 11.75042 5.77536 -8.570490 -0.339632 -0.269608
2.49357 9.42539 15.65910 -4.927414 3.254627 0.823355
3.79818 11.90938 15.66349 5.464515 -0.921726 0.321058
1.63651 9.29093 5.80378 9.872842 0.053463 -0.073986
3.83396 9.48700 15.67415 1.957435 -2.357085 -0.146652
1.64208 11.75429 5.78507 8.537076 -1.158621 -0.282438
0.38745 9.27712 5.82503 -10.666682 0.988643 -0.198613
2.46939 11.92774 15.65719 -5.666747 1.047091 -0.413327
3.79934 12.94389 6.10985 2.865113 -2.681427 -1.509614
1.67185 8.33285 15.25078 8.620627 -1.086395 -0.267492
0.35453 13.07164 15.18704 -6.472144 -0.591755 0.593300
2.48136 8.15021 6.20828 -5.517098 -1.703789 1.043158
0.39858 8.29852 15.24302 -9.038672 1.544177 0.969352
2.45299 12.91193 6.14797 -5.270491 0.570009 0.077591
3.80341 8.11744 6.21771 3.108034 0.896707 -0.513391
1.65547 13.08863 15.17800 7.988880 -0.021897 0.043731
0.32587 13.99678 6.81926 -4.608242 -1.380207 -0.822942
2.50346 7.30634 14.59591 -4.722257 -1.561087 -1.417619
3.76943 14.05355 14.55294 7.063034 2.462409 -1.367260
1.66986 7.10276 6.94285 4.390555 0.663343 -0.486751
3.84083 7.30076 14.59144 1.571726 -0.771719 -0.329344
1.67862 13.98254 6.79696 4.134496 -0.030402 -0.231558
0.34854 7.09676 6.94341 -4.014401 0.509840 -0.206279
2.47236 14.12554 14.46622 -7.338937 -2.234455 1.903642
3.84471 14.78048 7.66971 -2.000252 -0.312240 -1.936436
1.70230 6.39953 13.64206 2.616095 1.359454 1.815377
0.36465 14.91927 13.55064 -6.038790 -1.065424 1.103184
2.46415 6.29018 7.86918 -2.824430 -0.422949 0.715012
0.35056 6.42224 13.68055 -2.902860 -0.738286 -1.090989
2.43098 14.84171 7.67459 -1.007179 -0.239046 -0.589774
3.82066 6.28488 7.88988 1.551643 0.669408 -1.387716
1.67270 14.91843 13.59026 7.837590 2.076888 -1.087181
0.30783 15.42528 8.79827 -2.872765 0.101553 -2.692760
2.45593 5.79874 12.58975 -1.498209 -0.337260 -0.716581
3.66375 14.59581 11.85205 -189.875254 -105.490708 540.215510
1.70538 5.71716 8.98225 0.394503 0.086145 -0.334237
3.82493 5.79842 12.57336 2.086582 0.739801 1.574612
1.68035 15.49038 8.72377 1.313721 -3.204645 2.624465
0.31400 5.70880 8.98433 0.293365 0.171298 -0.406404
2.54917 15.68780 12.60675 -5.455930 -0.566725 1.198577
3.98827 15.23650 10.12668 0.066805 -0.861634 -6.505783
1.69792 5.46825 11.38966 1.025131 -0.084678 0.360071
0.30248 15.78284 11.24067 -4.475387 0.625763 2.084686
2.44782 5.44413 10.17555 -0.906416 0.004761 -1.125665
0.32368 5.46666 11.39474 -0.763423 -0.091861 -0.469808
1.82399 14.85054 10.26809 4.830547 4.925073 -3.084529
3.82665 5.44100 10.15459 1.320467 -0.029636 0.185958
1.66293 15.87970 11.26784 4.635818 -3.154723 2.090983
8.11462 10.53377 5.57375 -2.985625 -3.394203 -0.292529
5.95589 10.69625 15.85763 1.943889 -1.505633 0.120132
4.57737 10.65837 15.83103 -2.187219 2.958335 0.046267
6.65992 10.47052 5.58060 2.431489 3.459004 -0.659070
4.52663 11.71515 5.70083 0.475711 2.002855 0.008381
6.69033 9.43842 15.70555 0.076239 1.985978 0.618308
8.06638 11.84934 15.78378 1.840679 0.930842 0.226427
5.96037 9.30463 5.76252 -1.379321 -1.997647 0.163721
8.09984 9.46113 15.71340 -1.032407 -0.065625 0.371880
5.94931 11.75860 5.64527 -0.893461 -2.749621 -0.733562
4.55505 9.27739 5.76842 -0.203477 0.379575 -0.241535
6.69079 11.94122 15.76002 -2.973561 -3.700899 1.085876
8.09564 12.94088 5.90332 -0.329517 -0.627235 -0.247140
5.96526 8.30395 15.28071 0.275385 -0.087461 -0.001477
4.57132 13.09148 15.24724 -5.117245 -1.986850 0.769495
6.65287 8.14856 6.20491 3.127436 -1.430202 0.680658
4.56751 8.30532 15.26077 0.222485 1.009269 0.794881
6.66245 12.92383 5.91592 0.186275 1.343964 0.671188
8.09771 8.14789 6.21479 -1.852782 -1.698559 1.175171
5.90898 13.03940 15.36196 2.443357 0.784129 0.405250
4.54390 13.93916 6.70552 0.157335 2.123246 1.202799
6.69306 7.29147 14.60618 1.376645 -0.999280 -0.843266
7.78392 13.69119 15.00097 8.059757 2.253123 -0.959514
5.95496 7.09251 6.95016 -0.163893 1.801612 -1.661250
8.11541 7.30400 14.61380 -1.654727 -1.647058 -1.342818
5.96657 13.96482 6.67499 -0.404828 -1.828779 -2.824454
4.56517 7.12806 6.92042 -0.690555 -1.656536 1.188461
6.67925 14.17044 14.73203 -6.196351 -0.073526 1.487612
8.09267 14.56454 7.63148 1.083124 0.705169 2.182275
5.99338 6.42434 13.66680 -1.435455 0.381390 0.575667
4.60666 14.92180 13.67300 -4.201396 -2.240894 2.324431
6.67841 6.31280 7.86082 0.958731 -1.439430 1.820029
4.56823 6.45433 13.70724 0.916209 -1.905995 -2.381885
6.72335 14.65161 7.63090 -2.734644 -0.975422 0.135707
8.07391 6.28967 7.87723 0.275707 0.413634 -0.427414
5.96448 14.87530 13.78159 -1.094317 1.094441 -2.532049
4.56721 15.25920 8.76252 -0.901525 -1.428677 2.728479
6.69793 5.81142 12.59776 0.197795 -0.189286 -0.632542
8.00709 15.18430 12.39479 9.972743 1.324658 -1.270328
5.96977 5.72612 8.97353 -0.518874 0.337061 -0.971407
8.10724 5.80853 12.58119 -0.421294 0.246432 0.636000
5.84265 14.66656 8.74485 5.827019 5.144838 3.853417
4.57106 5.72799 8.95220 0.237754 -0.620828 1.306696
6.68331 15.13769 12.54839 -7.141878 -0.810265 1.271373
8.07425 15.20947 9.93363 0.441925 -0.196396 1.491349
5.96757 5.46469 11.38516 0.396203 0.196605 0.479736
3.84061 14.69658 11.35878 192.416680 106.391875 -537.336312
6.70135 5.44504 10.15671 -0.703380 -0.063993 0.345991
4.58056 5.46575 11.39789 -0.722574 -0.036870 -0.604690
6.73488 15.11500 10.15219 -4.294501 -3.974562 -1.755439
8.08510 5.44315 10.15849 0.801481 0.057814 0.176969
6.25588 14.29352 11.42739 1.233106 2.567699 -2.565919
12.35862 10.50337 5.60817 -1.638777 -0.208776 -0.249101
10.21999 10.63743 15.90884 1.265828 2.566414 0.439237
8.82846 10.68312 15.88925 -1.606828 -2.468088 0.240839
10.92633 10.48596 5.58663 1.610250 2.082810 -0.357623
8.78190 11.73077 5.57109 3.015478 1.409155 -0.058422
10.93802 9.47348 15.72405 1.274066 -2.488357 -0.519217
12.37941 11.86288 15.78114 -0.189248 2.989558 -0.532953
10.24202 9.30814 5.79713 -2.900683 -2.406527 0.462464
12.34837 9.42711 15.70048 0.927194 1.868050 0.625822
10.21852 11.72148 5.59420 0.072208 -0.457393 -0.172023
8.79660 9.28449 5.79295 2.479795 1.312826 -0.543691
10.95518 11.91031 15.81452 -0.678217 -2.102538 0.533674
12.35373 12.85854 6.01835 1.567074 2.480198 0.947188
10.22756 8.29348 15.26721 -0.375220 0.723634 0.591321
8.83626 13.03549 15.42655 -0.438878 -2.174476 1.067303
10.92081 8.12705 6.25557 1.838675 3.016964 -1.604660
8.81085 8.31271 15.27764 1.193620 -0.193714 0.151616
10.96180 12.90448 5.95657 -2.062529 -1.192769 -0.241186
12.33333 8.19297 6.22375 -0.860152 -4.079563 2.163177
10.22948 13.02587 15.43132 1.774808 2.185259 -1.384854
8.81899 13.92901 6.65581 -0.226997 -1.586834 -2.585379
10.95439 7.28563 14.59169 -0.261307 -0.343974 -0.263869
12.39212 14.00747 14.65698 0.673852 1.102335 2.850459
10.22581 7.13686 6.91726 -0.994244 -2.428774 2.194344
12.32986 7.31266 14.61495 1.387825 -3.307336 -2.664547
10.20424 13.91293 6.64938 1.118489 -0.388315 -0.610691
8.82651 7.09408 6.95285 -0.876286 1.613519 -1.227501
11.01184 14.02453 14.65921 -1.040116 -1.047989 4.228719
12.29484 14.73659 7.61222 1.644568 -1.147399 2.736270
10.24562 6.43981 13.68945 -1.191356 -0.933272 -1.113035
7.26539 10.28581 9.39681 0.021786 0.057859 0.352982
10.95319 6.27695 7.88652 -0.971834 0.832448 -1.170929
8.81892 6.43354 13.67237 1.607595 0.271907 0.527148
10.89695 14.62510 7.68272 1.755878 -1.106891 -4.230351
12.33455 6.29835 7.86698 -0.181017 -1.632505 1.941465
11.15684 14.25352 13.36262 -0.601044 10.921917 37.442294
8.81977 14.79900 8.86821 0.482683 0.167335 -2.269880
10.96263 5.79701 12.57403 -0.571115 0.815806 2.007291
12.38733 15.32719 12.56248 -2.077705 -3.248088 -2.911006
10.18744 5.71585 8.97011 1.457675 0.026950 0.043096
12.32803 5.81399 12.61336 1.650178 -0.673390 -1.621579
10.23170 14.89622 8.80858 -1.953304 0.820059 3.135237
8.81651 5.72946 8.96186 -0.773870 -0.246486 0.170005
11.02233 13.97632 12.39050 -6.968625 -8.502667 -44.699319
12.33551 15.39473 10.04758 -10.911389 6.824308 12.723572
10.20772 5.47009 11.41130 0.941397 -0.259608 -0.679899
9.33709 13.80828 11.38322 0.595175 -0.702879 1.628622
10.95207 5.43548 10.17808 -0.719421 -0.054212 -0.254603
8.84194 5.47437 11.39972 -0.747307 -0.108298 -0.096760
10.88614 15.23005 10.06132 2.871031 1.410447 -4.139393
12.33222 5.43826 10.16525 0.829436 0.012436 0.617753
10.21506 15.31161 11.21500 -4.177699 -0.941833 6.602932
16.52291 10.51816 5.66227 6.345399 -0.027978 -0.126111
14.46700 10.69472 15.85166 2.419202 -0.625441 0.085005
13.10016 10.71406 15.87502 -1.624574 -4.108773 0.029729
15.21035 10.53378 5.63740 -4.147199 -1.145815 -0.026174
13.07122 11.74169 5.67985 0.797607 -1.945146 -0.452638
15.24400 9.46600 15.70282 -5.509587 0.353445 -0.000283
16.56553 11.93698 15.66654 4.727797 -1.511500 0.157812
14.42787 9.32715 5.81533 1.420430 -2.442254 0.549982
16.55523 9.50661 15.70222 6.230324 -2.403942 -0.566387
14.44978 11.70351 5.69682 1.281438 2.805801 0.667601
13.05461 9.27909 5.82210 1.223497 1.991458 -0.709995
15.19315 11.91060 15.67910 -0.162210 -1.290710 0.721242
16.55117 12.91330 6.13002 4.728744 1.123593 0.843977
14.42696 8.30862 15.26558 4.788164 -0.131978 -0.089976
13.06513 13.05512 15.30483 3.912062 -3.833509 2.597745
15.21658 8.10588 6.29017 -3.774852 3.295101 -1.779386
13.09143 8.28843 15.25300 -2.378057 1.695923 0.975617
15.21636 12.94564 6.14367 -2.939537 -3.622346 -1.871010
16.53128 8.16179 6.24468 5.450438 -1.865625 0.880236
14.53262 13.02154 15.26131 -2.875325 2.955775 -0.970149
13.07894 13.92552 6.76858 -0.680944 -1.449421 -1.885074
15.25236 7.27989 14.58162 -6.196876 -0.023110 -0.094312
16.59619 14.05810 14.48501 1.772241 1.193217 -0.603156
14.45580 7.13865 6.93067 -0.426666 -3.288712 2.792087
16.55956 7.29740 14.58824 5.704203 -1.279006 -0.916366
14.49683 13.90235 6.77690 -0.495709 2.181630 1.921930
13.05382 7.07645 6.98980 1.323223 3.747219 -3.423242
15.18942 14.08188 14.51969 2.053176 -2.217662 2.828806
16.57807 14.79966 7.71345 0.763079 1.022458 0.116689
14.46394 6.43212 13.69357 -0.043673 -1.208148 -1.959138
13.04016 14.82257 13.75943 5.018138 -5.987262 -1.882091
15.17563 6.25546 7.91181 1.695968 2.028843 -2.943880
13.07322 6.40412 13.66154 0.534965 1.616907 1.615881
15.18766 14.78834 7.72972 -0.156460 -1.030177 -1.356253
16.57983 6.27899 7.86931 -0.400887 -0.625756 0.865024
14.53049 14.90514 13.66512 -3.034212 -0.679923 -0.144531
12.95610 14.90559 9.14132 12.470897 -3.618586 -17.684085
15.21044 5.78384 12.56197 -0.603177 1.178417 1.756248
16.58875 15.45775 12.47849 1.957434 0.930816 -0.656329
14.46607 5.71308 8.96710 -0.669956 -0.457713 1.538657
16.58923 5.78232 12.56572 -0.078622 0.708518 1.403182
14.47994 15.35724 8.83344 -1.948111 -1.368115 -1.286997
13.07648 5.71649 8.96743 0.032095 -0.124718 0.162353
15.19179 15.39558 12.50083 -2.199895 0.880138 -0.253960
16.57601 15.69063 10.00037 2.076548 0.601308 0.472579
14.47553 5.46704 11.40816 -1.059932 0.111520 -0.757454
13.20208 13.90135 10.92852 0.142594 -1.531714 1.479312
15.20168 5.43710 10.16584 0.639100 0.273031 0.246189
13.08117 5.46832 11.39637 -0.153492 0.251989 0.693858
15.19115 15.66911 10.00201 -1.614951 0.261585 0.709148
16.59268 5.43950 10.18751 -1.100421 0.138100 -0.835048
14.48387 15.63175 11.25229 0.298519 -0.544400 1.397302
7.74780 18.85162 9.20136 16.585270 12.551007 -11.096656
9.68290 19.64905 10.83933 19.501621 11.001405 -6.917724
7.99337 18.96027 11.22794 -3.319210 -6.654629 16.220117
4.40004 17.63156 15.78837 7.832610 -20.946325 82.412674
9.01988 18.46489 13.44589 -21.999883 3.677881 4.629046
6.79814 17.80745 13.21832 -3.063776 -1.975016 -1.489348
3.62034 18.79230 9.05999 -36.421138 -1.413300 -15.016077
5.24695 18.98575 9.63527 -27.218156 4.132256 -70.587128
4.60810 19.20601 11.85281 -25.696090 7.559519 26.007283
6.04519 19.05186 10.85661 62.185409 2.660752 61.636097
4.22714 18.05593 14.37149 -11.760477 24.924252 -81.101261
10.77349 18.32267 13.06064 17.415952 -1.166043 -15.014476
10.98300 17.61099 9.93099 0.706847 -0.373027 -1.107987
2.55047 18.40773 11.62583 -8.087057 0.425427 -0.440958
9.17659 16.98265 8.47019 -2.246600 0.913759 -1.426882
6.50811 17.49749 8.70946 -6.539836 -19.520460 -9.810944
10.93531 18.29160 7.37838 3.118393 2.620156 -1.788009
13.18194 17.59166 7.57502 -0.520034 -0.352149 -0.867779
6.29568 16.43518 15.09603 4.998221 -2.536095 5.922397
12.85895 19.23446 11.87411 0.624166 -2.911400 -0.834665
10.98437 17.60548 14.95656 3.701867 -5.693742 9.089967
13.21013 16.41480 13.79199 5.048188 24.223992 6.004318
10.02770 21.17998 19.17011 0.289333 2.749378 1.730358
13.96493 18.10096 9.57841 4.338560 -3.090556 9.866856
-----------------------------------------------------------------------------------
total drift: -3.677901 -10.788418 -5.810637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2159.6833698527 eV
energy without entropy= -2159.6957022882 energy(sigma->0) = -2159.68748066
d Force =-0.1413175E+08[-0.360E+02,-0.283E+08] d Energy =-0.5010950E+09 0.487E+09
d Force =-0.1160050E+04[-0.123E+04,-0.109E+04] d Ewald =-0.1159005E+04-0.104E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.347E+05 g(Stress)= 0.000E+00
retain information from N= 1 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.0000
eigenvalue spectrum of G is 0.0000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.1431940E+04 (-0.1066975E+05)
number of electron 1167.9999759 magnetization
augmentation part 151.7095816 magnetization
free energy = -0.811057638063E+03 energy without entropy= -0.811013627494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) :-0.1651683E+04 (-0.1732858E+04)
number of electron 1167.9999791 magnetization
augmentation part 170.6694956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2237
0.2237
free energy = -0.246274077630E+04 energy without entropy= -0.246279398685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) : 0.5244608E+03 (-0.4361347E+03)
number of electron 1167.9999814 magnetization
augmentation part 148.9551549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1391
0.1391 0.1391
free energy = -0.193828000576E+04 energy without entropy= -0.193830680602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.1252296E+03 (-0.1285329E+03)
number of electron 1167.9999786 magnetization
augmentation part 152.6163072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1426
0.1907 0.1907 0.0463
free energy = -0.206350961403E+04 energy without entropy= -0.206342986109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) :-0.7762182E+01 (-0.1468081E+02)
number of electron 1167.9999778 magnetization
augmentation part 154.5403716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2968
0.4280 0.4280 0.2031 0.1282
free energy = -0.207127179630E+04 energy without entropy= -0.207120247042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.2224327E+02 (-0.1567172E+02)
number of electron 1167.9999756 magnetization
augmentation part 167.7920708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2984
0.4956 0.4956 0.2169 0.1646 0.1194
free energy = -0.204902852477E+04 energy without entropy= -0.204909409103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.2673551E+03 (-0.1428053E+02)
number of electron 1167.9999857 magnetization
augmentation part 151.2843765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3701
0.7957 0.2175 0.4543 0.4543 0.1800 0.1188
free energy = -0.178167340987E+04 energy without entropy= -0.178173958572E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.6627878E+02 (-0.4355569E+02)
number of electron 1167.9999706 magnetization
augmentation part 141.5740692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4221
0.7528 0.7528 0.2177 0.4673 0.4673 0.1784 0.1188
free energy = -0.184795219227E+04 energy without entropy= -0.184800631918E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) :-0.1272644E+03 (-0.8387248E+02)
number of electron 1167.9999860 magnetization
augmentation part 152.7227171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
1.2044 1.2044 0.4743 0.4743 0.2178 0.2814 0.1815 0.1188
free energy = -0.197521663473E+04 energy without entropy= -0.197516931288E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.6617298E+02 (-0.3506627E+02)
number of electron 1167.9999801 magnetization
augmentation part 158.9132413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4642
1.2016 1.2016 0.4763 0.4763 0.2178 0.2770 0.1815 0.1188 0.0266
free energy = -0.190904365291E+04 energy without entropy= -0.190901475553E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) :-0.3579319E+01 (-0.2507165E+02)
number of electron 1167.9999815 magnetization
augmentation part 153.2744068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
1.1992 1.1992 0.4749 0.4749 0.2178 0.2756 0.1833 0.1188 0.0587 0.0587
free energy = -0.191262297194E+04 energy without entropy= -0.191260946146E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.1087017E+02 (-0.6238337E+01)
number of electron 1167.9999810 magnetization
augmentation part 154.3164811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3883
1.1996 1.1996 0.4749 0.4749 0.2178 0.2757 0.1833 0.1188 0.0607 0.0607
0.0056
free energy = -0.192349313857E+04 energy without entropy= -0.192347622754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.1178910E+01 (-0.2187507E+00)
number of electron 1167.9999800 magnetization
augmentation part 153.3482237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4141
1.5467 1.2033 0.4644 0.4644 0.2179 0.3344 0.3344 0.1815 0.1189 0.0371
0.0371 0.0290
free energy = -0.192467204836E+04 energy without entropy= -0.192473905507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.1083034E+03 (-0.5174626E+03)
number of electron 1167.9999864 magnetization
augmentation part 146.4119586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3866
1.5564 1.2086 0.4650 0.4650 0.2179 0.3373 0.3373 0.1814 0.1189 0.0290
0.0400 0.0400 0.0289
free energy = -0.181636865664E+04 energy without entropy= -0.181623986335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1898
total energy-change (2. order) : 0.1039513E+03 (-0.8404567E+05)
number of electron 1167.9999868 magnetization
augmentation part 147.9322766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3628
1.3759 1.3759 0.4680 0.4680 0.2180 0.3457 0.3457 0.1810 0.1188 0.0291
0.0458 0.0458 0.0305 0.0305
free energy = -0.171241734978E+04 energy without entropy= -0.171232077996E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 1570
total energy-change (2. order) :-0.1209781E+03 (-0.5279732E+02)
number of electron 1167.9999866 magnetization
augmentation part 146.3997427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3828
2.0466 1.0929 0.4600 0.4600 0.3772 0.3772 0.2180 0.1959 0.1959 0.1190
0.0291 0.0491 0.0454 0.0454 0.0298
free energy = -0.183339546171E+04 energy without entropy= -0.183327297090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.1665443E+03 (-0.1051124E+02)
number of electron 1167.9999806 magnetization
augmentation part 154.1073262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3982
2.2780 1.0370 0.4492 0.4492 0.4818 0.4818 0.2180 0.2332 0.2332 0.1874
0.1191 0.0292 0.0599 0.0425 0.0425 0.0296
free energy = -0.166685113792E+04 energy without entropy= -0.166664743030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 1546
total energy-change (2. order) : 0.7061745E+02 (-0.8067387E+03)
number of electron 1167.9999877 magnetization
augmentation part 145.7240233 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4052
2.4431 0.9799 0.5653 0.5653 0.4557 0.4557 0.2180 0.2693 0.2693 0.1839
0.1598 0.1191 0.0292 0.0589 0.0427 0.0427 0.0296
free energy = -0.159623368591E+04 energy without entropy= -0.159633468878E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 1522
total energy-change (2. order) :-0.7212044E+02 (-0.1309691E+02)
number of electron 1167.9999856 magnetization
augmentation part 146.1561523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
2.4610 0.9875 0.6361 0.6361 0.4753 0.4753 0.2180 0.2850 0.2850 0.1825
0.1894 0.1894 0.1191 0.0292 0.0588 0.0427 0.0427 0.0296
free energy = -0.166835412850E+04 energy without entropy= -0.166822277447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) : 0.1019095E+03 (-0.2804681E+03)
number of electron 1167.9999855 magnetization
augmentation part 152.1584834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3871
2.4713 0.9828 0.6374 0.6374 0.4749 0.4749 0.2180 0.2821 0.2821 0.1830
0.1912 0.1912 0.1191 0.0292 0.0588 0.0427 0.0427 0.0296 0.0060
free energy = -0.156644459604E+04 energy without entropy= -0.156643482669E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) : 0.1688914E+01 (-0.2345567E+01)
number of electron 1167.9999856 magnetization
augmentation part 152.3328201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
2.4895 0.9872 0.6153 0.6153 0.4832 0.4832 0.2180 0.2961 0.2961 0.1872
0.1766 0.1766 0.1191 0.1347 0.0292 0.0585 0.0428 0.0428 0.0296 0.0092
free energy = -0.156475568211E+04 energy without entropy= -0.156474429327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 1634
total energy-change (2. order) :-0.5369478E+02 (-0.5318013E+02)
number of electron 1167.9999849 magnetization
augmentation part 149.5338369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3680
2.5010 0.9834 0.6547 0.6547 0.4878 0.4878 0.2180 0.3025 0.3025 0.1880
0.1589 0.1589 0.1191 0.1491 0.1491 0.0292 0.0586 0.0427 0.0427 0.0296
0.0088
free energy = -0.161845046621E+04 energy without entropy= -0.161847777987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1267656E+02 (-0.8722117E+00)
number of electron 1167.9999815 magnetization
augmentation part 150.7713376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
2.5155 0.9850 0.7269 0.7269 0.4857 0.4857 0.2180 0.2914 0.2914 0.2061
0.2061 0.1953 0.1808 0.1191 0.1408 0.1408 0.0292 0.0586 0.0428 0.0428
0.0296 0.0089
free energy = -0.160577390480E+04 energy without entropy= -0.160568463648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.9732285E+00 (-0.1925247E+01)
number of electron 1167.9999858 magnetization
augmentation part 147.7622171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3868
2.5444 0.9673 0.9076 0.9076 0.4654 0.4654 0.2180 0.3711 0.3711 0.2829
0.2829 0.1843 0.1750 0.1750 0.1506 0.1191 0.0966 0.0292 0.0586 0.0428
0.0428 0.0296 0.0089
free energy = -0.160480067629E+04 energy without entropy= -0.160478751582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 25) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) :-0.5867018E+03 (-0.4198034E+03)
number of electron 1167.9999854 magnetization
augmentation part 144.4040668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3763
2.5633 0.9611 0.9611 0.9579 0.4636 0.4636 0.2180 0.3728 0.3728 0.2770
0.2770 0.1852 0.1727 0.1727 0.1514 0.1191 0.0990 0.0292 0.0586 0.0428
0.0428 0.0089 0.0296 0.0316
free energy = -0.219150248042E+04 energy without entropy= -0.219149513608E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 26) ---------------------------------------
eigenvalue-minimisations : 1810
total energy-change (2. order) : 0.6346885E+03 (-0.3375982E+03)
number of electron 1167.9999846 magnetization
augmentation part 149.6560905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3893
2.6455 1.1391 1.1391 0.9286 0.4554 0.4554 0.4561 0.4561 0.2180 0.2552
0.2552 0.2023 0.1727 0.1727 0.1696 0.1191 0.1200 0.1200 0.0292 0.0586
0.0428 0.0428 0.0296 0.0089 0.0410
free energy = -0.155681394775E+04 energy without entropy= -0.155673458567E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 27) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.6549503E+01 (-0.2554989E+02)
number of electron 1167.9999829 magnetization
augmentation part 152.6241142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4013
2.7112 1.2687 1.2687 0.8975 0.5221 0.5221 0.4570 0.4570 0.2180 0.2961
0.2961 0.2059 0.2059 0.1715 0.1715 0.1414 0.1414 0.1191 0.1097 0.0292
0.0586 0.0428 0.0428 0.0296 0.0089 0.0412
free energy = -0.156336345078E+04 energy without entropy= -0.156347842640E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 28) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.8658443E+01 (-0.4754002E+01)
number of electron 1167.9999804 magnetization
augmentation part 147.0746820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4039
2.7023 1.3484 1.3484 0.8800 0.5660 0.5660 0.4615 0.4615 0.2180 0.3231
0.3231 0.2196 0.2196 0.1824 0.1824 0.1496 0.1496 0.1191 0.1156 0.1156
0.0292 0.0586 0.0428 0.0428 0.0296 0.0089 0.0411
free energy = -0.155470500783E+04 energy without entropy= -0.155450977277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 29) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) : 0.2876059E+01 (-0.3339673E+01)
number of electron 1167.9999836 magnetization
augmentation part 149.7977107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4100
2.4547 1.5607 1.5607 0.9239 0.6212 0.6212 0.4659 0.4659 0.2180 0.3204
0.2849 0.2849 0.2327 0.2327 0.1450 0.1450 0.1704 0.1552 0.1302 0.1189
0.1156 0.0292 0.0586 0.0428 0.0428 0.0296 0.0089 0.0411
free energy = -0.155182894931E+04 energy without entropy= -0.155173548060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 30) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.1293042E+02 (-0.1230415E+01)
number of electron 1167.9999802 magnetization
augmentation part 148.5110062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4080
2.5237 1.6134 1.6134 0.8877 0.6525 0.6525 0.4667 0.4667 0.2180 0.3030
0.3030 0.2829 0.2429 0.2429 0.1743 0.1559 0.1559 0.1409 0.1409 0.1191
0.1110 0.1110 0.0292 0.0586 0.0428 0.0428 0.0296 0.0089 0.0411
free energy = -0.153889852899E+04 energy without entropy= -0.153855635670E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 31) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.4312343E+00 (-0.2426416E+01)
number of electron 1167.9999821 magnetization
augmentation part 151.5018468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4110
2.6815 1.6573 1.6573 0.8593 0.6550 0.6550 0.4668 0.4668 0.2180 0.3735
0.3735 0.2450 0.2450 0.2394 0.1791 0.1791 0.1749 0.1431 0.1431 0.1190
0.1220 0.1220 0.0292 0.1013 0.0586 0.0428 0.0428 0.0296 0.0089 0.0411
free energy = -0.153846729467E+04 energy without entropy= -0.153839800181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 32) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.3738602E+01 (-0.4672883E+00)
number of electron 1167.9999822 magnetization
augmentation part 151.6733672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
2.8840 1.9546 1.4361 0.8555 0.7137 0.7137 0.4631 0.4631 0.2180 0.4049
0.4049 0.2866 0.2866 0.1985 0.1985 0.1762 0.1468 0.1468 0.1614 0.1423
0.1423 0.1191 0.0292 0.1100 0.0967 0.0586 0.0428 0.0428 0.0296 0.0089
0.0411
free energy = -0.153472869264E+04 energy without entropy= -0.153474233554E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 33) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.1012512E+02 (-0.5910045E+00)
number of electron 1167.9999798 magnetization
augmentation part 149.7966381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
2.9134 1.7551 1.6239 0.8651 0.7245 0.7245 0.4615 0.4615 0.2180 0.4034
0.4034 0.2999 0.2999 0.2083 0.2083 0.1817 0.1479 0.1479 0.1600 0.1499
0.1499 0.1191 0.1132 0.0292 0.0864 0.0864 0.0586 0.0428 0.0428 0.0296
0.0089 0.0411
free energy = -0.152460357330E+04 energy without entropy= -0.152418813002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 34) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2980005E+00 (-0.4850775E+00)
number of electron 1167.9999807 magnetization
augmentation part 149.9460348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4151
2.8908 1.7290 1.7290 0.9158 0.7708 0.7708 0.4585 0.4585 0.4730 0.4730
0.2180 0.3030 0.3030 0.2481 0.2190 0.2190 0.1717 0.1717 0.1385 0.1385
0.0292 0.1384 0.1190 0.1123 0.1065 0.1065 0.0586 0.0428 0.0428 0.0089
0.0296 0.0411 0.0627
free energy = -0.152430557277E+04 energy without entropy= -0.152410398474E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 35) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.2526407E+01 (-0.5214089E+00)
number of electron 1167.9999786 magnetization
augmentation part 148.4729684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4115
2.8382 1.7623 1.7623 0.9176 0.8112 0.8112 0.4996 0.4996 0.4600 0.4600
0.2180 0.2966 0.2966 0.2974 0.2222 0.2222 0.1752 0.1752 0.0292 0.1389
0.1389 0.1404 0.1191 0.1122 0.1108 0.1108 0.0956 0.0586 0.0428 0.0428
0.0089 0.0296 0.0451 0.0411
free energy = -0.152177916533E+04 energy without entropy= -0.152125649584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 36) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.1725141E+01 (-0.4141949E+00)
number of electron 1167.9999786 magnetization
augmentation part 149.7913616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
3.0484 1.7150 1.7150 0.9120 0.9120 0.9124 0.5348 0.5348 0.4626 0.4626
0.2180 0.3688 0.2685 0.2685 0.2296 0.2296 0.1909 0.1909 0.1792 0.0292
0.1400 0.1400 0.1191 0.1263 0.1263 0.1068 0.1068 0.0919 0.0586 0.0428
0.0428 0.0089 0.0296 0.0496 0.0411
free energy = -0.152005402429E+04 energy without entropy= -0.151973709166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 37) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.1125898E+03 (-0.9449528E+02)
number of electron 1167.9999785 magnetization
augmentation part 145.1694803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4062
3.0563 1.7151 1.7151 0.9114 0.9114 0.9108 0.5343 0.5343 0.4626 0.4626
0.2180 0.3689 0.2711 0.2711 0.2268 0.2268 0.1917 0.1917 0.1793 0.1398
0.1398 0.0292 0.1258 0.1258 0.1191 0.1072 0.1072 0.0909 0.0073 0.0586
0.0428 0.0428 0.0089 0.0296 0.0411 0.0494
free energy = -0.163264386778E+04 energy without entropy= -0.163222239184E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 38) ---------------------------------------
eigenvalue-minimisations : 1626
total energy-change (2. order) : 0.1259632E+03 (-0.2339190E+02)
number of electron 1167.9999797 magnetization
augmentation part 147.5555553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4146
3.0356 1.7624 1.7624 0.9970 0.9970 0.9016 0.6103 0.6103 0.4643 0.4643
0.2180 0.3350 0.3350 0.3033 0.3033 0.2099 0.2099 0.1825 0.1811 0.1811
0.0292 0.1382 0.1382 0.1200 0.1186 0.1186 0.1113 0.1113 0.0089 0.0428
0.0428 0.0296 0.0411 0.0586 0.0578 0.0578 0.0517
free energy = -0.150668062731E+04 energy without entropy= -0.150637856404E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 39) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.1191627E+02 (-0.8219022E+01)
number of electron 1167.9999813 magnetization
augmentation part 149.4789813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.9919 1.7686 1.7686 1.0636 1.0636 0.9019 0.6101 0.6101 0.4648 0.4648
0.2180 0.3465 0.3465 0.3174 0.3174 0.2040 0.2040 0.2091 0.1927 0.1927
0.0292 0.1378 0.1378 0.1376 0.1191 0.1194 0.1194 0.1074 0.1074 0.0089
0.0296 0.0428 0.0428 0.0586 0.0731 0.0411 0.0475 0.0475
free energy = -0.151859689988E+04 energy without entropy= -0.151879153801E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 40) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.3723932E+01 (-0.6667557E+01)
number of electron 1167.9999808 magnetization
augmentation part 149.5707717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4128
2.8372 1.8881 1.8881 1.0730 1.0730 0.9169 0.6435 0.6435 0.4642 0.4642
0.2180 0.3819 0.3819 0.3079 0.3079 0.2872 0.2101 0.2101 0.1766 0.1701
0.1701 0.0292 0.1376 0.1376 0.1267 0.1267 0.1190 0.1068 0.1068 0.1048
0.0089 0.0296 0.0428 0.0428 0.0586 0.0692 0.0411 0.0482 0.0482
free energy = -0.151487296750E+04 energy without entropy= -0.151452007642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 41) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.1808464E+00 (-0.3823132E+00)
number of electron 1167.9999784 magnetization
augmentation part 149.4928170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4201
2.9314 1.9278 1.9278 1.1756 1.1756 0.8680 0.6743 0.6743 0.4627 0.4627
0.4346 0.4346 0.2180 0.3620 0.2750 0.2750 0.2126 0.2126 0.1954 0.1954
0.1797 0.0292 0.1396 0.1396 0.1334 0.1334 0.1191 0.1162 0.1162 0.1053
0.1053 0.0089 0.0296 0.0428 0.0428 0.0586 0.0711 0.0411 0.0481 0.0481
free energy = -0.151505381390E+04 energy without entropy= -0.151448508106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 42) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.7098171E+00 (-0.5972475E+00)
number of electron 1167.9999812 magnetization
augmentation part 148.9682962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4277
2.9474 2.0371 2.0371 1.2125 1.2125 0.8912 0.7511 0.7511 0.4621 0.4621
0.4663 0.4663 0.2180 0.3122 0.3122 0.2659 0.2659 0.2039 0.2039 0.1889
0.1889 0.1778 0.0292 0.1387 0.1387 0.1375 0.1191 0.1177 0.1177 0.1068
0.1068 0.0993 0.0089 0.0296 0.0428 0.0428 0.0586 0.0705 0.0411 0.0481
0.0481
free energy = -0.151576363101E+04 energy without entropy= -0.151565677740E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 43) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.1382216E+01 (-0.2533217E+00)
number of electron 1167.9999798 magnetization
augmentation part 148.2176721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4282
2.8886 2.2338 2.2338 1.1330 1.1330 0.8717 0.7837 0.7837 0.4618 0.4618
0.4765 0.4765 0.2180 0.3245 0.3245 0.2764 0.2764 0.2029 0.2029 0.2033
0.2033 0.1871 0.0292 0.1601 0.1387 0.1387 0.1201 0.1201 0.1188 0.1132
0.1132 0.1058 0.0089 0.0428 0.0428 0.0296 0.0586 0.0787 0.0710 0.0481
0.0481 0.0411
free energy = -0.151438141508E+04 energy without entropy= -0.151385943080E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 44) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) : 0.5638068E+00 (-0.1589845E+00)
number of electron 1167.9999795 magnetization
augmentation part 149.6149364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4257
2.9316 2.2664 2.2664 1.1425 1.1425 0.8543 0.7937 0.7937 0.4617 0.4617
0.4876 0.4876 0.2180 0.3192 0.3192 0.2957 0.2957 0.2677 0.2047 0.2047
0.1784 0.1775 0.1775 0.0292 0.1384 0.1384 0.1259 0.1259 0.1190 0.1100
0.1100 0.1054 0.0089 0.0938 0.0296 0.0428 0.0428 0.0586 0.0411 0.0481
0.0481 0.0705 0.0731
free energy = -0.151381760828E+04 energy without entropy= -0.151352525744E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 45) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2668985E+00 (-0.6424203E-01)
number of electron 1167.9999795 magnetization
augmentation part 149.4696322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4326
2.9899 2.2366 2.2366 1.2304 1.2304 0.8402 0.8048 0.8048 0.5715 0.5715
0.4628 0.4628 0.2180 0.3439 0.3439 0.3448 0.2702 0.2458 0.2458 0.2008
0.2008 0.2018 0.2018 0.1858 0.0292 0.1386 0.1386 0.1314 0.1314 0.1191
0.1136 0.1136 0.1051 0.1051 0.0089 0.0428 0.0428 0.0296 0.0586 0.0747
0.0709 0.0481 0.0481 0.0411
free energy = -0.151355070982E+04 energy without entropy= -0.151308639577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 46) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.4386920E+00 (-0.1791637E+00)
number of electron 1167.9999802 magnetization
augmentation part 148.4991450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4198
2.8823 2.3256 2.1034 1.0608 1.0608 0.8501 0.8501 0.6450 0.6450 0.3090
0.3090 0.3285 0.3285 0.2688 0.2688 0.2377 0.2377 0.0239 0.1758 0.1758
0.1928 0.1136 0.1136 0.0095 0.0095 0.0545 0.0545 0.0269 0.0312 0.1454
0.1454 0.0437 0.1018 0.1018 0.1165 0.1165 0.0650 0.0931 0.0931 0.0767
free energy = -0.151398940184E+04 energy without entropy= -0.151362603295E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 47) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.6313649E+02 (-0.6081831E+01)
number of electron 1167.9999860 magnetization
augmentation part 140.9111025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4350
2.8218 2.3170 1.9864 1.9864 0.9838 0.9838 0.6549 0.6549 0.6966 0.3978
0.3978 0.3174 0.3174 0.2743 0.2743 0.2418 0.2418 0.1895 0.1895 0.0240
0.1928 0.1107 0.1107 0.1689 0.1689 0.0078 0.0078 0.0512 0.0512 0.0224
0.0385 0.0427 0.1190 0.1190 0.0708 0.0708 0.1176 0.1136 0.1136 0.0937
0.0937
free energy = -0.157712589535E+04 energy without entropy= -0.157720913092E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 48) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.7838246E+01 (-0.6709150E+01)
number of electron 1167.9999785 magnetization
augmentation part 155.6826782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4471
2.7893 2.4077 2.1572 2.1572 1.0244 1.0244 0.7676 0.6654 0.6654 0.4471
0.4471 0.3207 0.3207 0.2820 0.2820 0.2680 0.2680 0.1815 0.1815 0.2046
0.2046 0.0219 0.1089 0.1089 0.1702 0.1702 0.0077 0.0077 0.0525 0.0525
0.0237 0.0369 0.0438 0.1178 0.1178 0.0719 0.0719 0.0898 0.0898 0.1146
0.1146 0.1197
free energy = -0.156928764914E+04 energy without entropy= -0.156925942018E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 49) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) : 0.1227628E+02 (-0.5050658E+01)
number of electron 1167.9999789 magnetization
augmentation part 148.0663929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4459
2.7560 2.4425 2.1283 2.1283 1.0408 1.0408 0.8441 0.6917 0.6917 0.4055
0.4055 0.3606 0.3606 0.3130 0.3130 0.2671 0.2671 0.2298 0.2298 0.1779
0.1779 0.0216 0.1119 0.1119 0.1764 0.1764 0.1713 0.0075 0.0075 0.0541
0.0541 0.0239 0.0369 0.0438 0.1170 0.1170 0.0726 0.0726 0.0880 0.0880
0.1139 0.1139 0.1198
free energy = -0.155701136670E+04 energy without entropy= -0.155699181083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 50) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) : 0.1266764E+02 (-0.2802649E+01)
number of electron 1167.9999780 magnetization
augmentation part 148.7441982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4490
2.7626 2.4556 2.2108 2.0979 1.0725 1.0725 0.6930 0.6930 0.6823 0.5471
0.5471 0.4943 0.3111 0.3111 0.3170 0.2591 0.2591 0.2659 0.2659 0.1822
0.1822 0.1913 0.1913 0.0221 0.1155 0.1155 0.1566 0.1566 0.0076 0.0076
0.0530 0.0530 0.0234 0.0371 0.1096 0.1096 0.1267 0.1156 0.1156 0.0441
0.0895 0.0895 0.0713 0.0713
free energy = -0.154434372181E+04 energy without entropy= -0.154430002877E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 51) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.8537909E+01 (-0.6974295E+00)
number of electron 1167.9999788 magnetization
augmentation part 149.6583726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4070
2.5121 2.4591 2.2615 1.0223 1.0223 0.8615 0.6896 0.6896 0.4592 0.3904
0.3904 0.2667 0.2667 0.2388 0.2388 0.2020 0.2020 0.2031 0.1329 0.1329
0.1784 0.1784 0.1521 0.1521 0.0087 0.0041 0.0041 0.0295 0.0295 0.0222
0.0445 0.0445 0.1288 0.1288 0.0646 0.0842 0.0842 0.0868 0.0987 0.1149
free energy = -0.153580581327E+04 energy without entropy= -0.153552679723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 52) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.4161796E+01 (-0.1241658E+01)
number of electron 1167.9999782 magnetization
augmentation part 145.9166317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4082
2.5237 2.4491 2.2582 1.0544 1.0544 0.9232 0.6872 0.6872 0.4981 0.4395
0.4395 0.2462 0.2462 0.2679 0.2679 0.2113 0.2113 0.1653 0.1653 0.1866
0.1866 0.0080 0.0039 0.0039 0.1804 0.1438 0.1438 0.0271 0.0271 0.0390
0.0390 0.0402 0.0657 0.0831 0.0831 0.0833 0.1376 0.1376 0.1142 0.1142
0.0922
free energy = -0.153996760911E+04 energy without entropy= -0.154009858166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 53) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) : 0.8228060E+01 (-0.1854727E+01)
number of electron 1167.9999783 magnetization
augmentation part 148.3522888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4156
2.5026 2.4472 2.2781 1.0077 1.0077 0.8790 0.8790 0.6849 0.6849 0.5217
0.5217 0.3037 0.3037 0.2458 0.2458 0.2215 0.2215 0.2123 0.1673 0.1673
0.1944 0.1944 0.1406 0.1406 0.0079 0.0040 0.0040 0.0250 0.0298 0.0374
0.0374 0.0438 0.0678 0.0943 0.0943 0.0789 0.0932 0.1548 0.1369 0.1369
0.1193 0.1149
free energy = -0.153173954929E+04 energy without entropy= -0.153155772244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 54) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.7966346E+01 (-0.8036864E+00)
number of electron 1167.9999774 magnetization
augmentation part 146.6032990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4263
2.5331 2.4477 2.2902 1.2048 1.1663 0.9518 0.9518 0.6874 0.6874 0.5076
0.5076 0.3449 0.3449 0.2757 0.2757 0.2461 0.2461 0.1766 0.1766 0.2050
0.2050 0.1776 0.1776 0.1419 0.1419 0.0080 0.0040 0.0040 0.1668 0.0251
0.0251 0.0393 0.0393 0.0434 0.0665 0.0882 0.0882 0.1329 0.1329 0.0797
0.1137 0.1098 0.0930
free energy = -0.152377320360E+04 energy without entropy= -0.152374432386E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 55) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.4315662E+01 (-0.1054875E+01)
number of electron 1167.9999803 magnetization
augmentation part 148.7621241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4246
2.5252 2.4506 2.3703 1.0187 1.0187 0.9553 0.9553 0.9386 0.6111 0.6111
0.5148 0.3860 0.3860 0.2538 0.2538 0.2665 0.2665 0.2505 0.1771 0.1771
0.0081 0.0040 0.0040 0.2044 0.2001 0.1746 0.1746 0.1397 0.1397 0.0239
0.0290 0.0375 0.0375 0.1738 0.0445 0.0627 0.0879 0.0879 0.0811 0.1307
0.1307 0.1139 0.1106 0.0931
free energy = -0.151945754203E+04 energy without entropy= -0.151937420370E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 56) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2169573E+01 (-0.2586581E+00)
number of electron 1167.9999795 magnetization
augmentation part 149.5338687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4618
2.5673 2.4836 2.3430 1.2344 1.2344 0.9627 0.9627 0.8065 0.6198 0.6198
0.3912 0.3912 0.2463 0.2463 0.2808 0.2808 0.2772 0.2274 0.2274 0.1741
0.1741 0.0039 0.0039 0.0004 0.1976 0.0605 0.0605 0.1685 0.1685 0.1642
0.0427 0.0524 0.1215 0.1215 0.0821 0.0821 0.0811 0.1093 0.0995 0.0995
free energy = -0.151728796857E+04 energy without entropy= -0.151726223787E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 57) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.1430058E+02 (-0.9077308E+00)
number of electron 1167.9999816 magnetization
augmentation part 146.3229881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
2.5818 2.4870 2.3491 1.1934 1.1934 0.9626 0.9626 0.9856 0.6038 0.6038
0.4663 0.3763 0.3763 0.3164 0.2477 0.2477 0.2719 0.2719 0.2148 0.2148
0.1712 0.1712 0.0039 0.0039 0.0004 0.2016 0.0603 0.0603 0.1578 0.1578
0.1640 0.0428 0.0569 0.0842 0.0842 0.1106 0.1106 0.0849 0.1019 0.1202
0.1202
free energy = -0.153158855060E+04 energy without entropy= -0.153163666060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 58) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) : 0.3262357E+01 (-0.9394311E+00)
number of electron 1167.9999799 magnetization
augmentation part 149.9015078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
2.5622 2.3590 2.4868 1.2634 1.2634 1.2027 0.9696 0.9696 0.8237 0.6024
0.6024 0.3936 0.3936 0.2953 0.2953 0.2534 0.2534 0.2642 0.1782 0.1782
0.2149 0.2149 0.0038 0.0038 0.0004 0.1941 0.1941 0.0607 0.0607 0.1563
0.1563 0.1647 0.0431 0.0568 0.1075 0.1075 0.0832 0.0832 0.0841 0.1172
0.1172 0.1035
free energy = -0.152832619358E+04 energy without entropy= -0.152829794263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 59) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.7687376E+01 (-0.1009566E+01)
number of electron 1167.9999795 magnetization
augmentation part 148.8059656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
2.5653 2.3895 2.4870 1.6490 1.2252 1.2252 0.9677 0.9677 0.8822 0.6078
0.6078 0.3988 0.3988 0.3895 0.2561 0.2561 0.2874 0.2874 0.2601 0.1760
0.1760 0.2209 0.2209 0.0039 0.0039 0.0004 0.0579 0.0579 0.1821 0.1821
0.1559 0.1559 0.1643 0.0427 0.0589 0.1073 0.1073 0.0841 0.0841 0.0844
0.1172 0.1172 0.1029
free energy = -0.152063881734E+04 energy without entropy= -0.152047863333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 60) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) : 0.2530405E+01 (-0.6216583E+00)
number of electron 1167.9999795 magnetization
augmentation part 148.8059656 magnetization
free energy = -0.151810841266E+04 energy without entropy= -0.151799362682E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -59.8217 2 -59.8961 3 -60.1817 4 -60.1083 5 -59.6239
6 -60.1363 7 -59.5611 8 -59.8315 9 -59.9302 10 -59.6772
11 -59.6000 12 -59.5241 13 -59.2633 14 -60.0120 15 -59.9820
16 -59.7188 17 -59.7800 18 -59.7777 19 -59.4286 20 -59.5339
21 -59.4163 22 -59.7228 23 -58.9656 24 -59.3337 25 -59.5941
26 -59.4782 27 -59.0264 28 -59.1476 29 -59.3200 30 -59.3780
31 -59.5131 32 -59.4531 33 -59.4014 34 -59.3931 35 -59.1943
36 -59.3480 37 -59.4955 38 -59.4411 39 -74.9286 40 -59.3184
41 -59.3014 42 -59.3949 43 -59.4128 44 -58.7237 45 -58.2561
46 -59.2714 47 -59.5561 48 -59.4358 49 -59.3900 50 -59.5771
51 -59.3042 52 -59.8530 53 -59.1995 54 -59.4268 55 -59.5473
56 -59.1285 57 -59.3772 58 -59.2822 59 -59.6779 60 -59.1423
61 -59.2275 62 -59.2725 63 -59.3139 64 -59.5302 65 -59.1180
66 -59.4542 67 -59.5090 68 -59.1579 69 -59.4767 70 -59.1062
71 -59.0759 72 -59.6099 73 -59.3148 74 -59.5042 75 -59.3816
76 -59.1047 77 -59.5927 78 -59.1920 79 -59.3046 80 -59.9408
81 -59.4736 82 -59.5198 83 -58.4524 84 -58.9722 85 -59.4102
86 -59.4562 87 -58.9619 88 -59.9434 89 -58.9163 90 -59.4135
91 -60.4882 92 -59.1055 93 -59.3356 94 -60.0823 95 -59.3277
96 -59.3667 97 -59.3915 98 -59.2410 99 -59.2899 100 -59.2778
101 -59.3241 102 -59.4128 103 -59.1143 104 -58.8944 105 -59.2642
106 -61.0835 107 -59.7713 108 -59.1821 109 -58.9929 110 -73.2428
111 -59.8329 112 -59.4274 113 -61.4316 114 -59.0929 115 -59.3680
116 -60.1240 117 -59.1323 118 -59.4945 119 -59.4863 120 -59.5420
121 -59.5308 122 -59.1928 123 -59.4114 124 -60.4188 125 -58.9834
126 -59.8256 127 -60.2101 128 -59.0911 129 -59.6147 130 -59.1049
131 -59.1267 132 -62.1091 133 -59.8154 134 -59.5339 135 -57.9926
136 -59.1150 137 -59.6537 138 -59.5978 139 -58.9883 140 -61.2697
141 -59.7505 142 -59.5259 143 -60.2713 144 -59.0351 145 -59.3817
146 -60.4040 147 -59.1418 148 -59.8482 149 -60.3255 150 -59.2246
151 -59.4121 152 -59.2341 153 -59.2369 154 -60.3923 155 -59.2370
156 -60.1678 157 -59.8613 158 -59.6268 159 -59.3924 160 -59.6333
161 -59.3318 162 -60.1428 163 -60.3210 164 -59.3515 165 -59.9181
166 -59.4709 167 -59.2383 168 -59.8726 169 -59.7975 170 -59.7209
171 -59.9419 172 -59.0381 173 -59.4643 174 -59.3733 175 -59.5874
176 -59.8419 177 -59.7392 178 -59.5072 179 -59.9410 180 -59.5481
181 -59.5268 182 -59.8597 183 -59.5104 184 -59.6513 185 -59.7388
186 -59.4206 187 -60.2667 188 -59.4256 189 -59.4429 190 -60.3747
191 -59.2977 192 -59.7029 193 -61.6035 194 -59.3141 195 -59.4188
196 -59.2606 197 -59.2941 198 -60.4262 199 -59.2405 200 -59.5012
201 -59.6901 202 -59.2607 203 -60.2264 204 -59.3878 205 -59.3144
206 -59.7884 207 -59.3518 208 -59.3417 209 -82.2502 210 -82.2235
211 -85.1160 212 -80.9837 213 -92.4261 214 -85.0007 215 -81.4685
216 -81.6753 217 -82.3539 218 -89.2765 219 -83.5284 220 -85.0648
221 -83.0032 222 -85.1868 223 -82.8024 224 -82.7038 225 -83.0391
226 -82.9298 227 -82.6709 228 -85.3291 229 -82.2899 230 -82.9124
231 -83.0130 232 -82.4787
E-fermi : -3.4471 XC(G=0): -3.4699 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -69.1706 2.00000
2 -61.1225 2.00000
3 -58.6662 2.00000
4 -56.0899 2.00000
5 -52.5122 2.00000
6 -52.1200 2.00000
7 -49.8377 2.00000
8 -49.0567 2.00000
9 -49.0314 2.00000
10 -49.0016 2.00000
11 -48.4892 2.00000
12 -48.2893 2.00000
13 -47.8053 2.00000
14 -47.1780 2.00000
15 -47.0882 2.00000
16 -46.6969 2.00000
17 -46.3496 2.00000
18 -46.3393 2.00000
19 -46.3094 2.00000
20 -46.2239 2.00000
21 -46.0431 2.00000
22 -45.9899 2.00000
23 -45.9683 2.00000
24 -45.9284 2.00000
25 -45.9108 2.00000
26 -45.9084 2.00000
27 -45.8815 2.00000
28 -45.8643 2.00000
29 -45.8380 2.00000
30 -45.8346 2.00000
31 -45.8176 2.00000
32 -45.7876 2.00000
33 -45.7642 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 753.30789 753.30789 753.30789
Ewald 317353.73533-94626.12518 62967.49429 1823.61400 4732.94658 -537.08468
Hartree325639.00645-69144.74167 93661.84632 202.07734 4631.08369 -763.35675
E(xc) -4837.23851 -4872.73722 -4886.09198 -0.32682 1.24539 -0.24846
Local ************149681.56424************ -1625.97636 -9307.74397 1406.18752
n-local -1378.75905 -1439.48447 -1415.63759 28.98353 -11.33946 -25.08185
augment 1651.62676 1775.40224 1775.33469 -80.82797 9.23476 9.33571
Kinetic 18218.51970 18659.08253 18925.22903 15.86618 -8.74489 30.98936
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1301.0308136 786.2683593 419.1648567 363.4099003 46.6820923 120.7408508
in kB 185.7827161 112.2764118 59.8552969 51.8936813 6.6660419 17.2413774
external PRESSURE = 119.3048083 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.466E+02 0.134E+03 0.354E+03 -.475E+02 -.128E+03 -.359E+03 -.327E+01 0.214E+00 0.429E+00 0.159E+01 -.254E+00 0.406E+01
0.502E+02 0.788E+02 -.360E+03 -.591E+02 -.432E+02 0.365E+03 -.156E+01 0.840E+01 0.721E+00 0.576E-01 -.321E+01 -.154E+01
-.515E+02 0.202E+03 -.372E+03 0.586E+02 -.220E+03 0.376E+03 -.210E+00 -.730E+01 0.706E+00 0.390E+00 -.323E+01 -.958E+00
0.267E+02 0.163E+03 0.354E+03 -.280E+02 -.169E+03 -.358E+03 0.750E+01 -.301E+01 -.438E+00 0.142E+01 -.844E+00 0.258E+01
-.402E+02 0.389E+02 0.367E+03 0.462E+02 -.323E+02 -.369E+03 0.895E+00 0.532E+00 -.275E+00 -.166E+00 -.718E+00 0.150E+01
0.199E+02 0.295E+03 -.329E+03 -.169E+02 -.324E+03 0.326E+03 0.643E+01 -.883E+01 -.134E+01 0.480E+00 -.175E+01 -.131E+01
0.874E+02 0.636E+02 -.353E+03 -.936E+02 -.483E+02 0.355E+03 -.328E+01 0.281E+01 -.816E+00 -.227E+01 -.655E+01 -.221E+01
0.365E+02 0.246E+03 0.338E+03 -.450E+02 -.252E+03 -.339E+03 0.186E+01 -.685E-01 -.368E+00 0.110E+01 0.162E+01 0.165E+01
0.431E+02 0.223E+03 -.338E+03 -.444E+02 -.213E+03 0.343E+03 -.295E+01 0.306E+01 0.872E-01 0.256E+00 -.277E+01 -.205E+01
0.413E+02 0.318E+02 0.357E+03 -.492E+02 -.207E+02 -.358E+03 -.135E+01 0.195E+01 -.229E+00 0.104E+01 -.115E+01 0.235E+01
-.328E+02 0.256E+03 0.334E+03 0.387E+02 -.265E+03 -.334E+03 -.399E+00 -.128E+01 -.359E-01 0.107E+00 0.150E+01 0.926E+00
0.300E+02 0.790E+02 -.369E+03 -.273E+02 -.834E+02 0.375E+03 0.320E+01 -.447E+01 0.122E+01 -.978E+00 -.370E+01 -.213E+01
0.765E+02 -.516E+02 0.358E+03 -.828E+02 0.644E+02 -.357E+03 -.420E+00 0.158E+01 0.101E+01 0.726E+00 -.261E+01 0.341E+01
0.332E+02 0.300E+03 -.320E+03 -.411E+02 -.297E+03 0.324E+03 0.211E+01 0.293E+01 0.759E+00 0.421E+00 -.162E+01 -.173E+01
-.640E+02 -.454E+02 -.350E+03 0.710E+02 0.527E+02 0.352E+03 -.202E+01 -.159E+01 -.107E+00 0.346E+00 -.229E+01 -.251E+01
0.450E+00 0.303E+03 0.328E+03 0.365E+01 -.302E+03 -.333E+03 0.643E+01 0.504E+01 -.273E+01 0.486E+00 0.352E+01 0.582E+00
-.328E+02 0.357E+03 -.292E+03 0.380E+02 -.371E+03 0.287E+03 0.286E+01 -.371E+01 -.118E+01 -.566E+00 -.212E+01 -.160E+01
0.161E+02 -.290E+02 0.365E+03 -.134E+02 0.291E+02 -.369E+03 0.649E+01 -.283E+01 -.190E+01 0.295E+00 -.489E+00 0.232E+01
0.401E+02 0.340E+03 0.305E+03 -.451E+02 -.350E+03 -.306E+03 -.125E+01 -.163E+01 0.164E+01 0.134E+01 0.458E+01 0.185E+01
0.420E+02 -.209E+02 -.345E+03 -.437E+02 0.188E+02 0.353E+03 -.428E+01 -.221E+01 0.104E+01 -.124E+01 -.327E+01 -.348E+01
-.600E+02 -.140E+03 0.330E+03 0.667E+02 0.147E+03 -.324E+03 0.315E+01 0.218E+01 0.102E+01 0.831E+00 0.232E+01 0.822E+00
-.117E+02 0.371E+03 -.272E+03 0.177E+02 -.367E+03 0.278E+03 0.632E+01 0.364E+01 0.330E+01 0.145E+00 -.117E+01 -.201E+01
0.168E+03 -.821E+01 -.332E+03 -.172E+03 -.801E+01 0.366E+03 -.547E+01 -.888E+01 0.629E+01 -.798E+01 -.707E+01 -.730E+01
0.262E+02 0.407E+03 0.252E+03 -.330E+02 -.420E+03 -.244E+03 -.427E+01 -.135E+01 0.730E+00 0.329E+00 0.393E+01 -.117E+01
0.186E+02 0.383E+03 -.266E+03 -.196E+02 -.384E+03 0.268E+03 -.489E+00 0.377E+00 -.306E+00 0.347E+00 -.225E+00 -.186E+01
0.533E+02 -.122E+03 0.345E+03 -.590E+02 0.124E+03 -.345E+03 -.392E+01 -.108E+01 -.118E+01 -.269E+00 0.193E+01 0.194E+01
-.317E+02 0.415E+03 0.253E+03 0.373E+02 -.427E+03 -.245E+03 0.236E+01 -.336E-01 0.153E+00 0.781E+00 0.356E+01 -.161E+01
0.322E+02 -.142E+03 -.261E+03 -.254E+02 0.160E+03 0.257E+03 -.317E+00 0.293E+01 -.263E+01 -.241E+01 -.282E+01 -.505E+01
0.760E+02 -.149E+03 0.300E+03 -.725E+02 0.151E+03 -.301E+03 0.345E+01 -.744E+00 0.178E+01 -.382E+01 0.331E+00 0.147E+01
0.260E+02 0.456E+03 -.177E+03 -.327E+02 -.464E+03 0.169E+03 -.286E+01 -.235E+01 -.255E+01 -.206E+00 -.115E+00 -.178E+01
-.117E+03 -.165E+03 -.242E+03 0.123E+03 0.170E+03 0.243E+03 0.312E+00 0.123E+01 -.133E+01 0.784E+00 0.102E-01 -.660E+01
-.762E+01 0.436E+03 0.212E+03 0.116E+02 -.439E+03 -.212E+03 0.327E+01 0.189E+01 -.266E+01 0.275E+00 0.373E+01 -.205E+01
-.263E+02 0.442E+03 -.199E+03 0.319E+02 -.443E+03 0.199E+03 0.282E+01 0.207E+01 0.283E+01 -.427E+00 -.208E-01 -.128E+01
0.596E+02 -.189E+03 0.284E+03 -.569E+02 0.186E+03 -.283E+03 0.173E+01 -.115E+01 -.966E+00 -.194E+01 0.531E+01 0.131E+01
0.258E+02 0.451E+03 0.193E+03 -.307E+02 -.460E+03 -.187E+03 -.712E+00 -.112E+01 0.181E+01 0.773E+00 0.483E+01 -.154E+01
0.537E+02 -.109E+03 -.251E+03 -.549E+02 0.104E+03 0.262E+03 -.501E+01 -.392E+01 0.749E+01 -.285E+01 -.182E+01 -.750E+01
-.707E+02 -.225E+03 0.205E+03 0.726E+02 0.219E+03 -.195E+03 0.252E+01 0.548E+00 0.407E+01 0.464E+01 0.100E+02 -.471E+01
-.154E+01 0.475E+03 -.136E+03 0.487E+01 -.475E+03 0.141E+03 0.215E+01 0.144E+01 0.208E+01 -.363E+00 0.497E+00 -.243E+01
-.749E+01 0.215E+03 -.469E+03 0.430E+03 -.712E+02 0.688E+03 -.303E+01 0.530E+01 -.136E+02 0.105E-01 -.272E+01 -.103E+01
0.210E+01 0.474E+03 0.128E+03 -.439E+01 -.478E+03 -.125E+03 -.126E+01 0.265E+00 -.372E+00 0.682E+00 0.261E+01 -.256E+01
0.403E+02 0.478E+03 -.111E+03 -.464E+02 -.483E+03 0.106E+03 -.172E+01 -.177E+01 -.379E+01 0.408E-01 0.131E+01 -.225E+01
0.130E+02 -.181E+03 0.194E+03 -.147E+02 0.173E+03 -.192E+03 -.312E+01 -.409E+01 -.101E+01 -.358E+00 0.113E+02 -.430E+01
-.392E+01 0.473E+03 0.129E+03 0.309E+01 -.476E+03 -.125E+03 -.218E+01 0.465E+00 -.210E+00 0.518E+00 0.238E+01 -.273E+01
-.311E+02 -.294E+03 -.171E+03 0.478E+02 0.308E+03 0.176E+03 -.826E+01 -.553E+01 -.639E+01 -.377E+01 0.270E+00 -.113E+02
0.156E+03 -.371E+02 -.117E+03 -.165E+03 0.359E+02 0.154E+03 -.234E+01 0.115E+00 -.334E+01 -.505E+01 0.109E+01 -.632E+01
0.632E+01 0.491E+03 -.499E+02 -.870E+01 -.492E+03 0.502E+02 -.137E+01 0.168E+00 0.103E+00 0.246E+00 0.108E+01 -.182E+01
-.109E+03 -.223E+03 -.203E+02 0.113E+03 0.222E+03 0.261E+02 0.354E+01 -.656E+00 -.283E+01 0.311E+01 0.414E+01 -.119E+02
-.994E+01 0.489E+03 0.365E+02 0.130E+02 -.492E+03 -.327E+02 0.130E+01 -.236E-01 0.107E+01 -.241E+00 0.215E+01 -.228E+01
-.884E+01 0.490E+03 -.562E+02 0.909E+01 -.491E+03 0.581E+02 -.662E-01 0.698E+00 0.129E+01 0.350E+00 0.888E+00 -.141E+01
-.198E+02 0.523E+02 0.819E+01 0.219E+02 -.627E+02 0.548E+01 0.516E+01 0.690E+01 -.240E+00 0.945E-01 0.588E+01 -.100E+02
0.267E+02 0.494E+03 0.379E+02 -.298E+02 -.497E+03 -.353E+02 -.802E+00 0.188E+00 -.768E-01 0.338E+00 0.281E+01 -.236E+01
-.212E+02 -.141E+03 -.681E+02 0.214E+02 0.141E+03 0.832E+02 -.205E+01 -.274E+01 0.566E+00 -.602E+00 0.411E+01 -.143E+02
-.263E+02 0.175E+03 0.367E+03 0.396E+02 -.174E+03 -.376E+03 0.552E+01 0.278E+01 -.261E+00 -.291E+01 0.625E+00 0.833E+01
0.679E+02 0.187E+03 -.356E+03 -.749E+02 -.182E+03 0.360E+03 -.319E+01 0.218E+01 0.167E+00 -.732E+00 -.597E+01 -.222E+01
0.144E+02 0.214E+03 -.360E+03 -.670E+01 -.225E+03 0.364E+03 0.330E+01 -.565E+01 0.318E+00 -.916E+00 -.543E+01 -.211E+01
0.410E+02 0.169E+03 0.368E+03 -.488E+02 -.171E+03 -.377E+03 -.466E+01 -.393E+01 0.334E+00 -.482E+00 -.836E+00 0.875E+01
0.323E+02 0.840E+02 0.385E+03 -.317E+02 -.873E+02 -.392E+03 0.337E+00 -.539E+01 -.761E+00 0.999E+00 -.278E+01 0.488E+01
0.242E+02 0.286E+03 -.334E+03 -.228E+02 -.291E+03 0.335E+03 0.370E+00 -.295E+01 -.792E+00 -.638E+00 -.326E+01 -.231E+01
0.417E+02 0.117E+03 -.375E+03 -.472E+02 -.112E+03 0.379E+03 -.257E-01 -.453E+01 -.175E+00 -.142E+00 -.111E+02 -.870E+00
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0.132E+02 0.288E+03 -.334E+03 -.124E+02 -.289E+03 0.336E+03 0.217E+01 0.359E+00 -.225E+00 -.620E+00 -.320E+01 -.209E+01
0.213E+02 0.717E+02 0.380E+03 -.198E+02 -.640E+02 -.387E+03 0.186E+01 0.332E+01 0.130E+00 0.652E+00 -.299E+01 0.700E+01
0.162E+02 0.235E+03 0.346E+03 -.171E+02 -.239E+03 -.351E+03 0.534E+00 -.107E+01 0.617E+00 0.175E+01 0.306E+01 0.435E+01
0.529E+01 0.601E+02 -.370E+03 0.165E+01 -.426E+02 0.371E+03 0.406E+01 0.502E+01 -.105E+01 -.173E+01 -.994E+01 -.152E+01
0.331E+02 0.497E+01 0.449E+03 -.318E+02 -.186E+01 -.456E+03 0.139E+01 0.733E+00 0.889E+00 -.110E+01 -.396E+01 0.553E+01
0.289E+01 0.335E+03 -.305E+03 0.585E+00 -.334E+03 0.308E+03 0.462E-01 0.875E+00 -.314E+00 -.612E+00 -.103E+01 -.234E+01
0.687E+02 -.194E+02 -.324E+03 -.585E+02 0.334E+02 0.326E+03 0.330E+01 0.160E+01 -.725E+00 -.514E+01 -.758E+01 -.378E+01
0.462E+02 0.311E+03 0.326E+03 -.566E+02 -.316E+03 -.333E+03 -.663E+01 0.598E+00 -.178E-01 -.799E+00 0.700E+01 0.561E+01
0.111E+02 0.345E+03 -.299E+03 -.805E+01 -.350E+03 0.299E+03 -.157E+00 -.229E+01 -.156E+01 -.201E+00 -.109E+01 -.203E+01
0.268E+02 0.584E+01 0.447E+03 -.270E+02 -.677E+01 -.455E+03 -.556E-02 -.153E+01 -.345E+00 -.165E+00 -.481E+01 0.553E+01
-.365E+02 0.306E+03 0.321E+03 0.511E+02 -.309E+03 -.328E+03 0.458E+01 0.399E+00 -.301E+00 -.264E+01 0.630E+01 0.558E+01
0.472E+02 0.847E+02 -.375E+03 -.472E+02 -.766E+02 0.380E+03 -.177E+01 -.163E+01 0.150E+01 -.458E+01 -.134E+02 -.268E+01
0.700E+02 -.795E+02 0.385E+03 -.692E+02 0.805E+02 -.390E+03 -.379E+00 -.392E+01 -.260E+01 -.128E+01 -.321E+01 0.249E+01
0.391E+02 0.388E+03 -.268E+03 -.451E+02 -.387E+03 0.271E+03 -.337E+01 0.630E+00 0.958E-01 -.539E+00 0.390E+00 -.245E+01
0.953E+01 -.649E+02 -.254E+03 -.142E+02 0.958E+02 0.245E+03 -.613E+01 -.501E+01 0.701E+01 0.230E+01 -.135E+02 -.469E+01
0.113E+02 0.397E+03 0.262E+03 -.108E+02 -.407E+03 -.263E+03 0.801E+00 -.238E+01 0.258E+01 0.858E+00 0.741E+01 0.235E+01
-.132E+02 0.390E+03 -.266E+03 0.207E+02 -.389E+03 0.270E+03 0.367E+01 0.101E+01 0.343E+00 -.781E+00 0.255E+00 -.244E+01
0.621E+02 -.812E+02 0.417E+03 -.637E+02 0.899E+02 -.419E+03 -.177E+00 0.252E+01 0.427E+01 0.514E-01 -.552E+01 0.302E+01
0.132E+02 0.382E+03 0.277E+03 -.123E+02 -.385E+03 -.280E+03 0.140E+01 0.335E+01 -.288E+01 0.104E+01 0.565E+01 0.586E+00
0.136E+01 0.294E+02 -.318E+03 0.977E+01 -.823E+01 0.327E+03 0.531E+01 -.546E+00 0.128E+00 -.687E+01 -.176E+02 -.893E+01
0.665E+02 0.298E+02 0.380E+03 -.738E+02 -.292E+02 -.391E+03 -.344E+00 0.587E-01 -.276E+01 0.119E+01 -.447E+01 0.374E+00
-.130E+02 0.432E+03 -.211E+03 0.182E+02 -.434E+03 0.213E+03 0.274E+01 -.807E+00 -.147E+01 -.342E+00 0.132E+01 -.265E+01
0.157E+03 -.175E+03 -.704E+02 -.140E+03 0.211E+03 0.489E+02 0.851E+01 -.423E-01 0.301E+01 -.897E+01 -.651E+01 -.121E+02
0.193E+02 0.432E+03 0.218E+03 -.205E+02 -.437E+03 -.222E+03 -.694E+00 0.761E+00 -.119E+01 0.146E+00 0.762E+01 -.139E+00
0.167E+02 0.422E+03 -.224E+03 -.159E+02 -.419E+03 0.232E+03 -.201E+00 0.266E+01 0.347E+01 -.433E+00 0.959E+00 -.228E+01
0.450E+02 0.233E+02 0.369E+03 -.434E+02 -.167E+02 -.373E+03 0.254E+01 0.271E+01 0.345E+01 0.768E+00 -.824E+01 -.389E-01
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0.131E+03 0.904E+01 -.177E+03 -.128E+03 0.111E+01 0.206E+03 -.232E+01 0.159E+01 0.590E+01 -.819E+01 -.125E+02 -.192E+02
0.132E+03 -.631E+02 0.183E+03 -.117E+03 0.656E+02 -.203E+03 0.439E+01 -.743E+00 -.562E+01 -.703E+01 -.219E+01 -.121E+01
0.109E+02 0.473E+03 -.142E+03 -.118E+02 -.474E+03 0.147E+03 -.320E+00 0.547E+00 0.652E+00 -.303E+00 0.218E+01 -.331E+01
0.169E+02 0.508E+02 -.174E+03 -.226E+02 -.417E+02 0.200E+03 0.425E+01 -.551E+01 -.101E+02 0.348E+01 -.494E+01 -.180E+02
0.844E+01 0.478E+03 0.130E+03 -.969E+01 -.485E+03 -.126E+03 0.469E+00 -.666E+00 0.206E+01 0.825E+00 0.607E+01 -.221E+01
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0.130E+03 0.154E+03 0.112E+03 -.132E+03 -.151E+03 -.117E+03 -.374E+01 0.299E+01 -.371E+01 -.113E+01 -.933E+01 -.203E+01
0.193E+02 0.478E+03 0.145E+03 -.198E+02 -.482E+03 -.145E+03 0.290E+00 0.102E+01 -.166E+01 0.424E+00 0.457E+01 -.238E+01
0.749E+02 0.238E+02 -.604E+01 -.658E+02 -.106E+02 0.930E+01 0.193E+01 -.335E+01 -.375E+01 -.354E+01 -.941E+01 -.196E+02
0.624E+02 0.226E+02 -.414E+02 -.638E+02 -.155E+02 0.551E+02 -.259E+01 -.367E+01 -.510E+01 0.263E+01 -.290E+01 -.863E+01
0.775E+01 0.497E+03 -.523E+02 -.869E+01 -.500E+03 0.544E+02 0.358E+00 0.180E+00 -.552E+00 0.160E+00 0.315E+01 -.291E+01
-.197E+03 -.732E+03 0.365E+03 0.198E+03 0.744E+03 -.368E+03 -.411E+01 -.111E+02 0.151E+01 0.156E+01 -.557E+01 0.152E+01
0.283E+01 0.497E+03 0.464E+02 -.238E+01 -.502E+03 -.447E+02 0.732E+00 0.311E+00 0.485E-01 0.534E-01 0.489E+01 -.277E+01
0.204E+02 0.493E+03 -.569E+02 -.205E+02 -.496E+03 0.621E+02 0.108E+01 0.520E+00 0.915E+00 0.472E-01 0.240E+01 -.256E+01
0.980E+02 0.712E+02 -.551E+02 -.953E+02 -.635E+02 0.739E+02 0.681E+01 -.909E+00 0.442E+00 -.321E-02 -.718E+01 -.736E+01
0.727E+01 0.498E+03 0.393E+02 -.816E+01 -.503E+03 -.362E+02 -.712E+00 0.165E-01 0.167E+00 -.477E+00 0.458E+01 -.267E+01
0.134E+03 0.238E+03 -.524E+02 -.137E+03 -.240E+03 0.699E+02 0.259E+01 0.125E+02 0.685E+00 -.154E+01 -.790E+01 -.138E+02
-.259E+02 0.177E+03 0.365E+03 0.291E+02 -.178E+03 -.368E+03 0.454E+01 0.761E+00 0.409E+00 0.790E+00 0.314E+00 0.194E+01
0.598E+02 0.173E+03 -.379E+03 -.749E+02 -.166E+03 0.380E+03 0.358E+01 -.670E+01 0.254E+00 0.145E+01 -.623E+01 -.709E+00
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-.813E+03 -.122E+04 0.170E+04 0.804E+03 0.123E+04 -.168E+04 0.396E+01 -.851E+01 -.504E+01 0.411E+01 0.305E+01 -.824E+01
0.323E+03 -.856E+03 -.197E+04 -.311E+03 0.860E+03 0.197E+04 -.742E+00 0.174E+00 0.445E+01 -.107E+02 -.498E+01 -.582E+01
-.124E+04 -.284E+04 -.224E+03 0.132E+04 0.286E+04 0.214E+03 -.230E+02 -.106E+02 0.217E+02 -.145E+02 0.172E+02 -.403E+02
-.305E+03 -.118E+04 -.194E+04 0.287E+03 0.117E+04 0.195E+04 0.793E+00 0.110E+01 0.697E+01 0.166E+02 0.410E+01 -.238E+02
-.601E+03 -.144E+04 -.131E+04 0.574E+03 0.144E+04 0.133E+04 0.256E+00 0.370E+01 0.317E+01 0.174E+02 0.611E+01 -.297E+02
-.707E+02 -.108E+04 -.595E+03 0.668E+02 0.106E+04 0.586E+03 0.281E+00 0.108E+01 0.503E+00 0.366E+01 0.103E+02 0.865E+01
-.975E+03 -.175E+04 0.511E+03 0.966E+03 0.173E+04 -.473E+03 0.487E+01 0.102E+00 -.492E+00 0.358E+01 0.102E+02 -.383E+02
-----------------------------------------------------------------------------------------------
-.601E+02 -.797E+02 0.104E+04 -.227E-11 0.161E-10 0.279E-11 -.205E+01 0.180E+02 -.261E+02 0.621E+02 0.624E+02 -.101E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.90758 10.45670 5.61330 -2.638016 5.186709 -0.916470
2.11069 10.59906 15.81854 -10.453629 40.748979 3.550902
-0.10703 10.79007 15.83566 7.320563 -28.694568 3.915129
2.19894 10.55338 5.65430 7.619443 -9.147409 -1.892150
-0.07299 11.72956 5.76230 6.709543 6.435332 -0.132505
2.27358 9.58247 15.70195 9.898761 -39.010897 -5.416480
4.05618 11.86447 15.69046 -11.724565 11.535990 -1.214168
2.10524 9.30908 5.80640 -5.493815 -4.501807 0.081918
3.93077 9.38157 15.66151 -3.977189 10.149082 3.169878
2.05639 11.70249 5.76701 -8.174563 11.943395 0.516811
-0.11892 9.32327 5.82108 5.578718 -8.947754 0.911156
2.18838 11.99169 15.64254 4.925212 -12.549456 4.893250
3.92100 12.82305 6.04609 -6.062453 11.716274 4.511272
2.06393 8.27528 15.23502 -5.315985 4.355853 3.390043
0.03994 13.04659 15.21996 5.301132 3.436174 -0.304808
2.23014 8.07361 6.26015 11.018078 9.830951 -6.798051
-0.03169 8.36931 15.28724 7.487678 -19.654395 -7.669663
2.19122 12.92872 6.16005 9.519700 -3.274573 -2.904817
3.95582 8.18089 6.18674 -4.912770 -6.543281 2.826891
2.03363 13.09751 15.17787 -7.223308 -7.606030 6.037621
0.09619 13.92915 6.77828 10.753035 12.287965 7.446330
2.29642 7.23113 14.51783 12.444044 7.119712 7.352822
4.10555 14.17539 14.48933 -16.653376 -32.179541 32.974886
1.87475 7.13779 6.91908 -10.706251 -10.316027 7.294457
3.91459 7.25672 14.56245 -1.153584 -0.509822 -0.287062
1.87597 13.97233 6.78846 -9.875165 2.467515 0.537475
0.17316 7.11982 6.92262 8.683230 -9.324563 6.506533
2.10440 14.02166 14.54869 4.123346 18.044366 -11.893901
3.75292 14.76743 7.58411 3.117927 1.969988 2.577192
1.83047 6.47201 13.72380 -9.790917 -11.285662 -12.244771
0.09997 14.87220 13.60173 7.631809 6.944087 -7.782322
2.33290 6.26305 7.91094 7.498430 2.426378 -4.455514
0.21266 6.39711 13.63828 7.988980 0.529390 1.648551
2.38484 14.82863 7.65381 2.505607 1.371890 2.205750
3.87871 6.31492 7.82459 -4.856056 -5.028395 6.582585
2.04069 15.00635 13.54430 -9.147796 -11.429139 11.444581
0.15883 15.43116 8.67571 9.112910 4.643947 10.112102
2.38873 5.78499 12.56120 5.120964 2.192884 4.514715
-5.50257 9.50447 37.90141 419.577811 146.651780 203.909151
1.72524 5.72234 8.96916 -2.876540 -0.770396 0.659075
3.93423 5.85802 12.67415 -7.804946 -5.886500 -11.248999
1.75588 15.33771 8.84787 -5.238488 -0.449419 -3.546229
0.32505 5.71736 8.96787 -2.493221 -0.424173 0.608993
2.47780 15.82396 12.85493 4.602470 8.105383 -13.143611
3.99548 15.19429 9.81730 -16.471045 -0.013685 26.653057
1.75684 5.46752 11.38888 -3.498420 -0.317382 -1.457216
0.08016 15.82000 11.34812 9.701876 1.989757 -8.921376
2.39316 5.45389 10.12645 4.082680 -0.700346 2.597965
0.28052 5.46066 11.37037 0.538781 0.414456 1.810866
2.04417 15.09688 10.12811 7.421954 2.365585 3.390446
3.88937 5.44197 10.16863 -3.620445 -0.225364 0.179621
1.87994 15.72780 11.36991 -2.440184 1.019338 1.340755
7.96823 10.37277 5.55991 15.918532 4.185167 -0.602438
6.05641 10.62742 15.87058 -10.880563 1.215476 1.273069
4.46789 10.80712 15.84184 10.132945 -22.354396 2.304291
6.77517 10.63311 5.54988 -12.915990 -6.729275 0.210996
4.54735 11.82091 5.69203 1.912428 -11.476207 -2.814750
6.68530 9.54351 15.74280 1.074778 -11.053851 -1.934844
8.15316 11.89652 15.78799 -5.627281 -11.037854 3.442337
5.88525 9.22144 5.77131 7.855188 2.304521 -0.686781
8.04597 9.46270 15.73468 2.412318 -3.732887 -0.645754
5.90040 11.62923 5.62090 4.002624 8.011734 0.261082
4.53628 9.29697 5.75915 1.382247 -1.214625 -0.106990
6.55481 11.76215 15.81310 9.279574 12.600067 -1.558193
8.07986 12.91423 5.89090 1.593410 -0.117446 -0.078302
5.97765 8.30238 15.28388 2.914949 1.145924 0.372864
4.32724 13.00051 15.29068 8.404718 8.036130 -2.250962
6.79659 8.09149 6.23374 -17.780004 2.130877 -1.452845
4.57319 8.35915 15.30029 2.670640 -8.356874 -3.962178
6.67014 12.99847 5.94645 -0.358311 -7.264070 -3.616141
7.99343 8.06692 6.27497 16.524149 3.498064 -2.072560
6.02168 13.09020 15.36771 -6.396907 -6.870012 3.369862
4.54418 14.04427 6.76680 -0.899957 -6.148218 -5.403294
6.75780 7.24649 14.57050 -9.856701 1.039999 0.503854
8.16498 13.80358 14.94613 -8.467895 12.377310 -6.960665
5.94205 7.18505 6.87269 2.193169 -5.225612 4.580113
8.03201 7.23042 14.55162 10.458458 1.721047 1.396202
5.94465 13.87897 6.55663 -1.745494 5.668553 5.347530
4.52945 7.05435 6.98113 3.344528 6.708227 -6.226233
6.37290 14.16737 14.80497 9.572292 3.059539 -0.223723
8.15015 14.59653 7.74596 -6.391544 -3.805871 -12.703228
5.91509 6.44435 13.69502 7.565403 -1.596783 -2.189307
4.39855 14.81582 13.78319 16.023094 29.493451 -30.585804
6.70237 6.27400 7.93270 -1.732175 3.311441 -5.284063
4.59599 6.37684 13.59434 0.155302 5.981107 9.291808
6.59101 14.60437 7.64145 4.969794 1.086975 0.024474
8.07594 6.32110 7.84498 1.587292 -0.990774 1.551593
5.90658 14.92461 13.67693 -6.838690 -0.811084 15.247112
4.51526 15.18906 8.87785 12.379492 -0.434325 -26.403086
6.70256 5.80370 12.56796 -1.496169 1.364730 3.038337
8.48033 15.24921 12.34225 2.041900 -1.282111 -2.505063
5.96870 5.74521 8.94034 0.042017 -1.753478 3.897224
8.09080 5.83607 12.62365 2.423429 -0.406781 -1.313191
6.11884 14.91203 8.93327 -6.918453 -3.458762 -10.256433
4.57077 5.69270 9.01330 0.202763 1.679730 -4.549236
6.34256 15.10319 12.60913 7.477183 0.488082 -20.143205
8.09104 15.20516 10.01024 -1.367266 0.500813 -0.087418
5.98439 5.47750 11.40901 -0.420150 -0.311849 -1.297056
13.09715 19.80476 -14.55482 -1.422436 -4.510014 0.266486
6.66603 5.45360 10.18142 1.236244 0.077265 -0.998984
4.55866 5.47105 11.37701 1.031445 0.570339 3.563201
6.52880 14.92209 10.07056 9.584528 -0.350617 11.808719
8.11520 5.45793 10.16987 -2.076916 -0.217449 0.542034
6.31319 14.42203 11.30792 -1.885102 3.110948 4.359866
12.27793 10.50051 5.59706 8.582154 0.155630 -0.019004
10.28121 10.76686 15.93493 -10.080046 -5.015042 0.756813
8.74997 10.56531 15.90103 4.470629 5.736096 0.528765
10.99769 10.59145 5.57201 -7.447029 -5.182873 -0.180061
8.90818 11.80853 5.57428 -8.055287 -4.042486 -1.026946
11.00290 9.35569 15.70823 -509.546521 -154.493730 -189.166387
12.36603 12.02313 15.75616 -1.523223 -12.040722 3.623064
10.10361 9.18874 5.82664 15.025229 5.691569 -1.872194
12.39584 9.51575 15.73402 84.796688 -3.772621 -11.356441
10.22671 11.69985 5.59210 1.894821 1.455306 -0.391248
8.91691 9.34663 5.76997 -17.800456 -2.945327 0.488495
10.91742 11.81340 15.84376 5.870837 12.061351 -3.398987
12.42690 12.97780 6.06963 -6.453878 -11.563253 -6.839914
10.20297 8.32826 15.29963 -3.693771 -3.971566 -4.028850
8.81293 12.93572 15.47986 8.653115 2.215711 1.378597
11.00496 8.28311 6.17883 -4.940094 -8.404375 4.059907
8.85882 8.30323 15.28463 -5.202134 -1.216759 -0.562967
10.86087 12.85171 5.94418 6.166838 3.476780 1.276365
12.28300 7.99399 6.33876 -1.787933 13.516654 -8.123649
10.31309 13.13659 15.36969 -12.558683 -20.653085 7.883595
8.79405 13.86844 6.55010 1.438425 3.896607 4.145295
10.93555 7.27265 14.57985 -0.407564 -0.343409 -0.840578
12.41910 14.06267 14.79852 3.817209 0.439213 -1.987363
10.17582 7.02160 7.02403 0.398339 6.590453 -6.397387
12.39103 7.16551 14.49030 -6.429285 9.991144 9.140241
10.25565 13.89668 6.62296 -3.816756 -2.830511 -3.585251
8.80886 7.17288 6.90199 -1.539131 -4.110420 3.350919
10.95983 13.97916 14.86825 -12.584095 -83.700153 -39.338678
12.36597 14.67581 7.70849 -1.785367 -2.114230 -4.022944
10.18821 6.40973 13.63817 5.438653 2.899148 4.349503
7.26359 10.30030 9.41657 0.041842 0.115494 0.181140
10.91191 6.31438 7.83307 2.333509 -4.101377 5.383090
8.90020 6.46347 13.68887 -9.616148 -1.325028 -1.487984
10.97862 14.57404 7.48761 1.063243 4.581634 7.956541
12.32255 6.22561 7.96397 0.041108 3.301000 -5.483494
11.12502 14.78441 15.17285 22.644072 102.405260 34.312020
8.83822 14.81299 8.74824 -0.924290 2.954367 11.461004
10.93561 5.84440 12.68154 2.755328 -3.212923 -7.028169
12.27870 15.17144 12.42178 1.767864 -0.528633 -1.853142
10.24725 5.71602 8.97978 -3.173405 0.051913 -1.072776
12.39867 5.79587 12.54377 -4.027073 2.354244 6.878405
10.13488 14.93801 8.96744 5.097862 -1.921381 -7.678240
8.77412 5.71971 8.97772 2.613954 0.678001 -1.719616
10.68210 13.57291 10.23687 -2.027132 -0.526589 2.461088
11.72484 15.63383 10.74330 9.192961 4.834719 10.778448
10.25032 5.46095 11.37611 -1.769287 0.727780 3.785714
9.35165 13.77323 11.46541 2.875649 3.835592 -1.447533
10.91029 5.43310 10.16835 3.021217 0.042928 -0.352729
8.81274 5.48400 11.39455 0.510362 0.134890 1.073382
11.01834 15.30073 9.86705 -5.945810 -2.852524 -5.473583
12.36222 5.45053 10.19184 -1.509930 -0.405076 -0.042793
10.00855 15.28944 11.51886 -2.875335 -2.759802 2.802895
16.82455 10.51845 5.65507 -6.087358 1.337774 -1.551586
14.57895 10.66698 15.85937 -6.888427 4.695760 0.018428
13.02735 10.51860 15.87632 10.990162 17.438114 1.380830
14.98869 10.49078 5.63206 3.869129 1.402315 -1.080051
13.11074 11.65287 5.66050 -3.892276 6.058902 0.871840
14.96875 9.49366 15.71766 6.305531 -7.013246 -0.376698
16.79035 11.86616 15.67822 -8.129594 21.673406 -3.302041
14.48967 9.21117 5.84400 -9.255767 16.966377 -6.172503
16.87177 9.40062 15.68483 -5.776424 22.098166 7.489820
14.49729 11.83565 5.72706 -8.867253 -18.279510 -5.384636
13.10880 9.37589 5.79488 -5.084497 -4.175642 0.663378
15.17961 11.85219 15.71762 -0.237809 3.327823 -0.144165
16.76390 12.98006 6.17873 -10.994951 -12.252131 -7.437060
14.65423 8.28220 15.25666 -9.652621 4.811593 3.282771
13.24910 12.86737 15.43263 -13.963378 6.599753 -0.918163
15.03145 8.27232 6.21605 11.809628 -21.122980 8.449499
12.96616 8.36310 15.29513 6.078084 -6.367305 -2.633710
15.07544 12.77341 6.06157 10.905305 20.330993 7.939439
16.78297 8.07047 6.29602 -10.130219 10.331076 -6.419438
14.38944 13.16938 15.20921 17.144582 -4.854351 1.819986
13.04217 13.86048 6.68368 4.854984 7.308014 4.682858
14.95498 7.28035 14.58124 8.201683 -5.812151 -3.823754
16.68093 14.12141 14.45715 -5.597368 -7.581021 7.500391
14.43295 6.98125 7.06878 -2.286679 10.514430 -9.781823
16.85159 7.24216 14.54932 -8.262654 2.719339 2.964989
14.47558 14.01308 6.87851 -1.560755 -8.540650 -9.377694
13.10553 7.27055 6.82278 4.063217 -14.292779 10.863258
15.28577 13.97949 14.65865 -3.938999 5.161182 -3.257818
16.61313 14.85394 7.72628 -6.548919 -4.755327 -7.363069
14.47467 6.38513 13.61033 -2.161424 3.852843 5.901156
13.27690 14.54387 13.67408 -23.498332 -2.887671 -0.457327
15.25042 6.35373 7.77382 -2.712905 -7.275369 9.235067
13.08884 6.47840 13.74291 2.565332 -8.450011 -10.138109
15.17647 14.74700 7.67276 3.878378 3.085887 1.767272
16.55962 6.24119 7.91552 4.145086 2.055099 -3.101184
14.38680 14.87443 13.65681 21.178872 -2.335892 1.725566
13.57029 14.77901 8.28775 -23.634007 -8.012493 -5.347834
15.18120 5.84255 12.65126 0.233017 -3.107838 -6.059638
16.68449 15.50502 12.45399 -7.328328 -2.973379 9.615270
14.43148 5.69328 9.03835 4.417680 1.026360 -3.290459
16.58213 5.80849 12.63315 -1.186148 -1.955374 -4.394916
14.39666 15.29194 8.77840 21.106522 12.301540 14.038845
13.07334 5.71244 8.97876 -1.479003 -0.802133 2.239242
15.08328 15.44321 12.49208 7.488526 -5.034992 -0.092214
16.67622 15.71952 10.02022 -6.790363 0.533055 -1.828337
14.42030 5.47258 11.37594 5.306609 0.480016 2.609314
13.20240 13.82404 11.00467 -0.668674 3.517437 1.385170
15.24555 5.45147 10.18148 -9.081677 0.001609 -0.080880
13.06204 5.49204 11.43173 -0.518580 -0.909660 -3.843403
15.11000 15.68707 10.03378 1.138763 1.416968 -0.403051
16.53690 5.45209 10.14775 7.789645 -0.229687 0.871832
14.49567 15.60622 11.32496 -3.517674 -1.666444 -4.814520
8.54373 19.50399 8.57645 1.718749 -1.728201 0.721177
10.55542 20.26726 10.48768 -1.213237 -5.000606 -0.865504
7.85517 18.61773 12.03847 7.949601 14.170287 -71.739309
5.16054 16.58855 19.80974 0.045531 0.019244 -0.006400
7.91147 18.53576 13.64527 -334.574410 -146.202078 -6.650752
6.70519 17.57776 13.00891 -43.929473 -36.178137 -0.574528
1.56900 18.84070 8.39785 4.794792 0.294483 0.657947
4.01853 19.34840 6.34229 -1.395507 -0.642038 2.009451
3.24196 19.63364 13.14312 1.030417 1.376744 3.022013
8.94646 19.00360 13.83333 370.505873 166.770590 78.113493
3.65907 19.04325 10.71297 17.229129 3.788102 -10.726738
11.75381 18.35646 12.54855 -39.530800 -27.545332 29.803374
10.81357 17.76593 9.89696 0.421318 1.928845 -0.191605
2.11787 18.67261 11.50089 -19.507166 -6.602681 7.853975
9.02874 16.97575 8.41567 -1.303978 2.165444 0.915459
6.06723 16.57785 8.31355 0.777271 6.035469 -1.466355
11.11364 18.44900 7.25914 0.236458 0.848468 1.890152
13.12308 17.56477 7.55461 -0.544722 4.328798 1.539467
6.54713 16.29673 15.35918 0.248093 -0.661744 -1.070725
12.85564 19.11294 11.72763 38.724791 26.806014 -28.832129
11.42386 17.32806 15.16225 -0.058449 -0.803086 -1.501764
14.03205 16.60599 13.25090 -8.692831 10.786216 0.656380
10.08361 21.15913 19.18757 0.093816 0.295626 0.096559
14.13722 17.92029 10.06987 -0.325964 -1.666668 -1.033145
-----------------------------------------------------------------------------------
total drift: -0.095216 0.730588 3.804097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1518.1084126649 eV
energy without entropy= -1517.9936268247 energy(sigma->0) = -1518.07015072
d Force = 0.4544604E+04[ 0.466E+04, 0.443E+04] d Energy =-0.6415750E+03 0.519E+04
d Force = 0.4317492E+05[ 0.417E+05, 0.446E+05] d Ewald = 0.2534313E+05 0.178E+05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.456E+05 g(Stress)= 0.000E+00
retain information from N= 2 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1788
eigenvalue spectrum of G is 0.0000 0.3576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1679
total energy-change (2. order) : 0.1260068E+04 (-0.8170003E+04)
number of electron 1168.0000069 magnetization
augmentation part 154.8516906 magnetization
free energy = -0.260570998663E+03 energy without entropy= -0.260542074885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1930
total energy-change (2. order) :-0.1682873E+04 (-0.1555618E+04)
number of electron 1168.0000116 magnetization
augmentation part 129.6587229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1549
0.1549
free energy = -0.194344351409E+04 energy without entropy= -0.194346946254E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) : 0.3592767E+03 (-0.2028219E+03)
number of electron 1168.0000125 magnetization
augmentation part 136.6172118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1680
0.1680 0.1680
free energy = -0.158416676979E+04 energy without entropy= -0.158414536404E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.1254387E+03 (-0.2244781E+02)
number of electron 1168.0000123 magnetization
augmentation part 134.5141886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1533
0.1677 0.1677 0.1244
free energy = -0.145872806353E+04 energy without entropy= -0.145862841486E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.2683339E+02 (-0.2199865E+01)
number of electron 1168.0000127 magnetization
augmentation part 136.2359710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
0.5529 0.5529 0.2097 0.2097
free energy = -0.143189467553E+04 energy without entropy= -0.143171849333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) :-0.3516717E+03 (-0.9649252E+02)
number of electron 1168.0000094 magnetization
augmentation part 137.4416410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4354
0.7537 0.7537 0.2284 0.2284 0.2127
free energy = -0.178356634210E+04 energy without entropy= -0.178357396253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) : 0.1374250E+03 (-0.8937680E+02)
number of electron 1168.0000081 magnetization
augmentation part 143.4465951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
1.2435 1.2435 0.3473 0.3473 0.1910 0.1910
free energy = -0.164614137479E+04 energy without entropy= -0.164612938032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.5236410E+03 (-0.1654735E+03)
number of electron 1168.0000175 magnetization
augmentation part 123.2403675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5480
1.0054 0.9375 0.9375 0.2866 0.2866 0.1913 0.1913
free energy = -0.216978241866E+04 energy without entropy= -0.216980586896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.2744275E+03 (-0.2806165E+03)
number of electron 1168.0000001 magnetization
augmentation part 156.7275679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4905
1.0908 0.8574 0.8574 0.2815 0.2815 0.1881 0.1881 0.1790
free energy = -0.189535490549E+04 energy without entropy= -0.189541526395E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) : 0.2193368E+03 (-0.1249636E+03)
number of electron 1168.0000018 magnetization
augmentation part 151.1646915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4389
1.0911 0.8570 0.8570 0.2828 0.2828 0.1882 0.1882 0.1901 0.0128
free energy = -0.167601806310E+04 energy without entropy= -0.167599122886E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.2280334E+02 (-0.1898065E+02)
number of electron 1168.0000024 magnetization
augmentation part 150.5111412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3941
1.0203 0.8709 0.8709 0.2840 0.2840 0.1884 0.1884 0.1881 0.0231 0.0231
free energy = -0.169882140793E+04 energy without entropy= -0.169876922770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 1988
total energy-change (2. order) : 0.2308248E+02 (-0.4721411E+01)
number of electron 1168.0000028 magnetization
augmentation part 150.4156715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3682
1.0237 0.8712 0.8712 0.2863 0.2863 0.1885 0.1885 0.1943 0.0698 0.0352
0.0352
free energy = -0.167573893168E+04 energy without entropy= -0.167568307239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.1262170E+02 (-0.4229618E+00)
number of electron 1168.0000028 magnetization
augmentation part 151.1183751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3590
1.0278 0.8683 0.8683 0.2881 0.2881 0.2090 0.1889 0.1889 0.1397 0.1397
0.0505 0.0505
free energy = -0.168836063116E+04 energy without entropy= -0.168832897285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.3981498E+01 (-0.5233010E+00)
number of electron 1168.0000024 magnetization
augmentation part 153.0630013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
1.0257 0.8666 0.8666 0.2312 0.2312 0.2910 0.2910 0.2073 0.1893 0.1893
0.0813 0.0813 0.0415
free energy = -0.168437913327E+04 energy without entropy= -0.168441804106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) :-0.1484981E+01 (-0.1803396E+01)
number of electron 1168.0000031 magnetization
augmentation part 152.0046239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3496
1.0292 0.8673 0.8673 0.2569 0.2370 0.2370 0.2914 0.2914 0.2191 0.1899
0.1899 0.0874 0.0874 0.0427
free energy = -0.168586411452E+04 energy without entropy= -0.168582160651E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) :-0.1473749E+02 (-0.6594105E+00)
number of electron 1168.0000034 magnetization
augmentation part 154.1462242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3608
1.0218 0.8681 0.8681 0.4044 0.4044 0.2872 0.2872 0.2264 0.2264 0.1900
0.1900 0.2107 0.1071 0.0773 0.0429
free energy = -0.170060160290E+04 energy without entropy= -0.170061478595E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.1515470E+02 (-0.1476741E+01)
number of electron 1168.0000051 magnetization
augmentation part 155.4597172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3958
0.9739 0.8805 0.8805 0.6515 0.6515 0.3509 0.3509 0.2906 0.2906 0.2519
0.1910 0.1910 0.1297 0.1297 0.0755 0.0429
free energy = -0.168544689890E+04 energy without entropy= -0.168531345263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.8343681E+02 (-0.4004553E+01)
number of electron 1168.0000033 magnetization
augmentation part 152.7055594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3980
0.9577 0.8824 0.8824 0.7678 0.7678 0.3814 0.3814 0.2934 0.2934 0.2419
0.1910 0.1910 0.1498 0.1498 0.1160 0.0758 0.0429
free energy = -0.160201008495E+04 energy without entropy= -0.160196922671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.4961838E+02 (-0.2471332E+01)
number of electron 1168.0000041 magnetization
augmentation part 156.3706556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3970
0.8579 0.8579 0.9426 0.8816 0.8816 0.3951 0.3951 0.2918 0.2918 0.2613
0.1905 0.1905 0.1720 0.1720 0.1227 0.1227 0.0756 0.0429
free energy = -0.155239170195E+04 energy without entropy= -0.155242650311E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.3965618E+02 (-0.1497700E+01)
number of electron 1168.0000050 magnetization
augmentation part 154.1160721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3969
1.1615 0.8492 0.8492 0.7847 0.7847 0.3245 0.3245 0.3669 0.3669 0.3150
0.2372 0.2372 0.1888 0.1888 0.2007 0.1220 0.1220 0.0756 0.0429
free energy = -0.151273552548E+04 energy without entropy= -0.151269815716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 1703
total energy-change (2. order) : 0.1356440E+03 (-0.2859865E+02)
number of electron 1168.0000109 magnetization
augmentation part 147.4757636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3944
1.2167 0.8270 0.8270 0.7569 0.7569 0.4175 0.4175 0.3515 0.3515 0.3537
0.2514 0.2514 0.1906 0.1906 0.1819 0.1819 0.1224 0.1224 0.0756 0.0429
free energy = -0.137709152332E+04 energy without entropy= -0.137700871019E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.1296946E+03 (-0.1085731E+02)
number of electron 1168.0000098 magnetization
augmentation part 145.3770709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3996
1.2535 0.7788 0.7788 0.8031 0.8031 0.3999 0.3999 0.4680 0.4680 0.3594
0.2574 0.2574 0.2160 0.2160 0.1891 0.1891 0.1937 0.1213 0.1213 0.0756
0.0429
free energy = -0.124739689278E+04 energy without entropy= -0.124737360355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) : 0.4752509E+02 (-0.8035637E+01)
number of electron 1168.0000089 magnetization
augmentation part 148.8795304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4237
1.3386 1.0046 1.0046 0.7679 0.7679 0.5974 0.5974 0.3897 0.3897 0.3041
0.3041 0.2558 0.2558 0.2148 0.2148 0.1892 0.1892 0.1752 0.1211 0.1211
0.0756 0.0429
free energy = -0.119987179838E+04 energy without entropy= -0.119984007944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.5909333E+02 (-0.2724762E+02)
number of electron 1168.0000145 magnetization
augmentation part 153.6044741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4294
1.3428 1.1209 1.1209 0.7735 0.7735 0.6368 0.6368 0.3867 0.3867 0.3245
0.3245 0.2706 0.2118 0.2118 0.2218 0.2218 0.1895 0.1895 0.1700 0.1211
0.1211 0.0756 0.0429
free energy = -0.114077847070E+04 energy without entropy= -0.114074546973E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 25) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) :-0.3949904E+01 (-0.1880506E+02)
number of electron 1168.0000106 magnetization
augmentation part 147.4179925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4275
1.3474 1.1855 1.1855 0.7731 0.7731 0.6422 0.6422 0.3901 0.3901 0.3423
0.3423 0.3057 0.2220 0.2220 0.2142 0.2142 0.1895 0.1895 0.1798 0.1489
0.1211 0.1211 0.0756 0.0429
free energy = -0.114472837483E+04 energy without entropy= -0.114473215936E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 26) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.2332422E+01 (-0.8469130E+01)
number of electron 1168.0000112 magnetization
augmentation part 153.4700538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4199
1.2202 1.2202 1.3199 0.7744 0.7744 0.6533 0.6533 0.3915 0.3915 0.3522
0.3522 0.3105 0.2263 0.2263 0.2075 0.2075 0.1887 0.1887 0.0429 0.1783
0.0756 0.1498 0.1498 0.1210 0.1210
free energy = -0.114239595280E+04 energy without entropy= -0.114214848469E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 27) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.6815483E+01 (-0.3219397E+01)
number of electron 1168.0000111 magnetization
augmentation part 151.8114005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4090
1.2352 1.2352 1.3197 0.7744 0.7744 0.6422 0.6422 0.3928 0.3928 0.3537
0.3537 0.3164 0.2355 0.2355 0.2069 0.2069 0.1887 0.1887 0.1669 0.1584
0.1584 0.1213 0.1213 0.0429 0.0756 0.0945
free energy = -0.113558047023E+04 energy without entropy= -0.113563060756E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 28) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.1229477E+02 (-0.1163478E+01)
number of electron 1168.0000089 magnetization
augmentation part 152.8622051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4031
1.2566 1.2566 1.2988 0.7758 0.7758 0.6252 0.6252 0.3946 0.3946 0.3637
0.3637 0.3090 0.2806 0.2806 0.2136 0.2136 0.1894 0.1894 0.1960 0.1960
0.1637 0.1211 0.1211 0.0429 0.0756 0.0798 0.0798
free energy = -0.112328569594E+04 energy without entropy= -0.112348172219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 29) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1304066E+02 (-0.1216421E+01)
number of electron 1168.0000118 magnetization
augmentation part 149.4403641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4045
1.2866 1.2866 1.2966 0.7759 0.7759 0.5912 0.5912 0.4873 0.4873 0.3860
0.3860 0.3108 0.3108 0.3178 0.2179 0.2179 0.2089 0.2089 0.1892 0.1892
0.1490 0.1490 0.1210 0.1210 0.0756 0.0429 0.0957 0.0490
free energy = -0.113632635636E+04 energy without entropy= -0.113634832863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 30) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) :-0.2574963E+02 (-0.2493968E+01)
number of electron 1168.0000126 magnetization
augmentation part 153.6637184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3905
1.2866 1.2866 1.2966 0.7759 0.7759 0.5912 0.5912 0.4873 0.4873 0.3860
0.3860 0.3108 0.3108 0.3178 0.2179 0.2179 0.2089 0.2089 0.1892 0.1892
0.1490 0.1490 0.1210 0.1210 0.0756 0.0429 0.0957 0.0002 0.0490
free energy = -0.116207598845E+04 energy without entropy= -0.116179153097E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 31) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.7478908E-01 (-0.1632976E+00)
number of electron 1168.0000126 magnetization
augmentation part 153.5298523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3930
1.3304 1.3304 1.2910 0.7765 0.7765 0.6240 0.6240 0.5552 0.5552 0.3871
0.3871 0.3208 0.3208 0.3371 0.2208 0.2208 0.2141 0.2141 0.1894 0.1894
0.1595 0.1595 0.1210 0.1210 0.0211 0.0429 0.0988 0.0756 0.0759 0.0513
free energy = -0.116200119937E+04 energy without entropy= -0.116170802994E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 32) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.3314684E+02 (-0.2365056E+01)
number of electron 1168.0000079 magnetization
augmentation part 150.6312809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3825
1.3323 1.3323 1.2873 0.7765 0.7765 0.6299 0.6299 0.5587 0.5587 0.3871
0.3871 0.3243 0.3243 0.3380 0.2212 0.2212 0.2155 0.2155 0.1895 0.1895
0.1637 0.1637 0.1210 0.1210 0.0193 0.0193 0.0429 0.0756 0.1013 0.0834
0.0509
free energy = -0.119514803735E+04 energy without entropy= -0.119502371293E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 33) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.2225689E+01 (-0.1581788E+00)
number of electron 1168.0000072 magnetization
augmentation part 150.7584714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3738
1.3326 1.3326 1.2798 0.7765 0.7765 0.6363 0.6363 0.5571 0.5571 0.3873
0.3873 0.3222 0.3222 0.3346 0.2208 0.2208 0.2159 0.2159 0.1895 0.1895
0.1644 0.1644 0.1211 0.1211 0.0517 0.0517 0.0353 0.0429 0.0756 0.1050
0.0874 0.0508
free energy = -0.119737372631E+04 energy without entropy= -0.119722682821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 34) ---------------------------------------
eigenvalue-minimisations : 1748
total energy-change (2. order) : 0.2452353E+01 (-0.2745691E+00)
number of electron 1168.0000073 magnetization
augmentation part 150.8481412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3691
1.3296 1.3296 1.2956 0.7765 0.7765 0.6207 0.6207 0.5651 0.5651 0.3865
0.3865 0.3164 0.3164 0.3276 0.2197 0.2197 0.2140 0.2140 0.1893 0.1893
0.1515 0.1515 0.1600 0.1600 0.0446 0.0446 0.1211 0.1211 0.0429 0.0756
0.1094 0.0889 0.0508
free energy = -0.119492137340E+04 energy without entropy= -0.119482708379E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 35) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.7665961E+01 (-0.6144731E+00)
number of electron 1168.0000089 magnetization
augmentation part 150.0086138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3688
1.3291 1.3291 1.2748 0.7776 0.7776 0.6089 0.6089 0.5806 0.5806 0.3878
0.3878 0.2907 0.2907 0.3125 0.3125 0.3154 0.2190 0.2190 0.2186 0.2186
0.1893 0.1893 0.1633 0.1633 0.0470 0.0470 0.1211 0.1211 0.0429 0.0756
0.1079 0.0905 0.0905 0.0508
free energy = -0.120258733457E+04 energy without entropy= -0.120263393147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 36) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.1864831E+02 (-0.1889830E+01)
number of electron 1168.0000067 magnetization
augmentation part 150.3134807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3607
1.3288 1.3288 1.2634 0.7773 0.7773 0.6127 0.6127 0.5810 0.5810 0.3861
0.3861 0.3106 0.3106 0.3165 0.2597 0.2597 0.2182 0.2182 0.2167 0.2167
0.1892 0.1892 0.1603 0.1629 0.1629 0.0474 0.0474 0.1212 0.1212 0.0429
0.0756 0.1007 0.1007 0.0912 0.0508
free energy = -0.122123563966E+04 energy without entropy= -0.122109408622E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 37) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.3071501E+00 (-0.8108775E-01)
number of electron 1168.0000066 magnetization
augmentation part 150.3696190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3667
1.3363 1.3363 1.2251 0.7770 0.7770 0.6410 0.6410 0.4328 0.5723 0.5723
0.3854 0.3854 0.3473 0.3473 0.3024 0.3024 0.3207 0.2191 0.2191 0.2173
0.2173 0.1893 0.1893 0.0473 0.0473 0.1680 0.1680 0.0429 0.1211 0.1211
0.0756 0.1102 0.1027 0.1027 0.0907 0.0508
free energy = -0.122092848953E+04 energy without entropy= -0.122075300847E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 38) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) : 0.6138326E+01 (-0.1747370E+01)
number of electron 1168.0000073 magnetization
augmentation part 148.4281993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3597
1.3471 1.3471 1.1818 0.7766 0.7766 0.6686 0.6686 0.4772 0.5750 0.5750
0.3836 0.3836 0.3431 0.3431 0.3041 0.3041 0.3232 0.2193 0.2193 0.2179
0.2179 0.1893 0.1893 0.1690 0.1690 0.0473 0.0473 0.1211 0.1211 0.0429
0.0756 0.1105 0.1007 0.1007 0.0904 0.0321 0.0508
free energy = -0.121479016340E+04 energy without entropy= -0.121485161819E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 39) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) : 0.4453913E+00 (-0.2915618E+00)
number of electron 1168.0000094 magnetization
augmentation part 145.8533311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3541
1.3493 1.3493 1.1884 0.7767 0.7767 0.6686 0.6686 0.4885 0.5771 0.5771
0.3850 0.3850 0.3448 0.3448 0.3070 0.3070 0.3235 0.2202 0.2202 0.2193
0.2193 0.1894 0.1894 0.0473 0.0473 0.0333 0.1701 0.1701 0.0429 0.1211
0.1211 0.0756 0.1104 0.1056 0.1056 0.0900 0.0900 0.0508
free energy = -0.121434477213E+04 energy without entropy= -0.121444156060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 40) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) :-0.7045428E+01 (-0.2032794E+00)
number of electron 1168.0000079 magnetization
augmentation part 145.3730482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3508
1.3465 1.3465 1.2134 0.7767 0.7767 0.6672 0.6672 0.4990 0.5662 0.5662
0.3858 0.3858 0.3372 0.3372 0.3367 0.3090 0.3090 0.2188 0.2188 0.2148
0.2148 0.1896 0.1896 0.0660 0.0472 0.0472 0.1426 0.1426 0.1702 0.1702
0.0429 0.1212 0.1212 0.0756 0.1124 0.1026 0.1026 0.0919 0.0508
free energy = -0.122139020057E+04 energy without entropy= -0.122161514894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 41) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.1299790E+02 (-0.4150042E+00)
number of electron 1168.0000097 magnetization
augmentation part 146.2374303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3425
1.3469 1.3469 1.2092 0.7766 0.7766 0.6687 0.6687 0.4969 0.5672 0.5672
0.3858 0.3858 0.3380 0.3380 0.3360 0.3091 0.3091 0.2190 0.2190 0.2147
0.2147 0.1896 0.1896 0.1704 0.1704 0.1408 0.1408 0.0535 0.0472 0.0472
0.0359 0.0429 0.1212 0.1212 0.0756 0.1125 0.1026 0.1026 0.0920 0.0508
free energy = -0.123438810540E+04 energy without entropy= -0.123427969777E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 42) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.9446451E+00 (-0.1556426E-01)
number of electron 1168.0000096 magnetization
augmentation part 146.3346448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3413
1.3467 1.3467 1.2091 0.7765 0.7765 0.6694 0.6694 0.5060 0.5682 0.5682
0.3848 0.3848 0.3195 0.3195 0.3369 0.3094 0.3094 0.1761 0.1761 0.2194
0.2194 0.2144 0.2144 0.1895 0.1895 0.0795 0.0472 0.0472 0.1717 0.1717
0.1277 0.1277 0.0429 0.1212 0.1212 0.0756 0.1129 0.1015 0.1015 0.0925
0.0508
free energy = -0.123344346031E+04 energy without entropy= -0.123332038825E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 43) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.2975067E+01 (-0.6892008E-01)
number of electron 1168.0000096 magnetization
augmentation part 147.1390995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3584
1.3412 1.3412 1.1781 0.7768 0.7768 0.8045 0.6938 0.6938 0.5405 0.5405
0.3876 0.3876 0.3644 0.3644 0.3776 0.3776 0.3265 0.3265 0.2900 0.2900
0.2190 0.2190 0.2106 0.2091 0.2091 0.1893 0.1893 0.0829 0.0472 0.0472
0.1592 0.1337 0.1337 0.0429 0.1211 0.1211 0.0756 0.1152 0.1007 0.1007
0.0940 0.0508
free energy = -0.123641852737E+04 energy without entropy= -0.123623709587E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 44) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.6170297E+01 (-0.3896577E+01)
number of electron 1168.0000107 magnetization
augmentation part 149.0439588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3755
1.3381 1.3381 1.0605 1.0605 0.7758 0.7758 0.6865 0.6865 0.6311 0.6737
0.6737 0.3938 0.3938 0.3907 0.3907 0.3764 0.3764 0.3559 0.3559 0.2682
0.2682 0.0828 0.2204 0.2204 0.2204 0.2033 0.2033 0.1892 0.1892 0.0472
0.0472 0.1566 0.0429 0.1349 0.1349 0.1210 0.1210 0.0756 0.1170 0.1006
0.1006 0.0943 0.0508
free energy = -0.123024823078E+04 energy without entropy= -0.123036787692E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 45) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) :-0.6093099E+02 (-0.2541831E+01)
number of electron 1168.0000092 magnetization
augmentation part 149.8911652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3813
1.3368 1.3368 1.1701 0.9840 0.8660 0.8660 0.7763 0.7763 0.6857 0.6857
0.6549 0.4013 0.4013 0.3923 0.3923 0.3828 0.3828 0.3465 0.3465 0.2740
0.2740 0.2205 0.2205 0.2190 0.2069 0.2069 0.1892 0.1892 0.0828 0.0472
0.0472 0.1687 0.1507 0.1361 0.1361 0.0429 0.1211 0.1211 0.0756 0.1176
0.1006 0.1006 0.0943 0.0508
free energy = -0.129117922381E+04 energy without entropy= -0.129125679162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 46) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) :-0.5334986E+02 (-0.1789143E+01)
number of electron 1168.0000126 magnetization
augmentation part 145.7102944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3525
2.3869 1.1058 0.8456 0.8456 0.8419 0.8419 0.6631 0.5070 0.5070 0.3931
0.3931 0.3528 0.3528 0.2994 0.2994 0.1139 0.2753 0.2753 0.0397 0.0397
0.2360 0.2360 0.2036 0.2036 0.2028 0.0410 0.0477 0.1643 0.1643 0.1577
0.1412 0.1412 0.0672 0.0879 0.0879 0.0967 0.1129 0.1129 0.1075 0.1075
free energy = -0.134452908834E+04 energy without entropy= -0.134449605535E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 47) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.9987534E+02 (-0.2254785E+02)
number of electron 1168.0000092 magnetization
augmentation part 152.6657268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3519
2.3872 1.1319 0.8505 0.8505 0.6695 0.7752 0.7752 0.5644 0.5644 0.3933
0.3933 0.3979 0.3979 0.3030 0.3030 0.1224 0.0380 0.0380 0.2432 0.2432
0.2597 0.2433 0.2433 0.2227 0.2227 0.1764 0.1764 0.1113 0.1113 0.0397
0.0483 0.1651 0.0670 0.1390 0.1111 0.1111 0.1003 0.1003 0.1148 0.1148
0.1070
free energy = -0.124465374777E+04 energy without entropy= -0.124461365812E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 48) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.1609938E+02 (-0.5774175E+01)
number of electron 1168.0000078 magnetization
augmentation part 150.6390841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3552
2.4266 1.3375 0.8265 0.8265 0.6772 0.7791 0.7791 0.5500 0.5500 0.4027
0.4027 0.3416 0.3416 0.4044 0.4044 0.1106 0.2624 0.2624 0.0407 0.0407
0.2664 0.2664 0.2199 0.2199 0.2000 0.2000 0.0337 0.0460 0.0516 0.1723
0.1723 0.1686 0.1686 0.1041 0.1041 0.1351 0.0942 0.0942 0.1166 0.1166
0.1014 0.1014
free energy = -0.126075312502E+04 energy without entropy= -0.126077707380E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 49) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.2758312E+01 (-0.1157255E+01)
number of electron 1168.0000085 magnetization
augmentation part 151.2189943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3549
2.4317 1.3336 0.8420 0.8420 0.7893 0.7893 0.6721 0.5300 0.5300 0.3908
0.3908 0.4315 0.4315 0.3704 0.3704 0.1191 0.0387 0.0387 0.1536 0.1536
0.2951 0.2564 0.2564 0.2500 0.2140 0.2140 0.2152 0.2152 0.1694 0.1694
0.1738 0.1738 0.0412 0.0491 0.0843 0.0843 0.1338 0.0828 0.1065 0.1065
0.1148 0.1042 0.1012
free energy = -0.126351143652E+04 energy without entropy= -0.126346271616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 50) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.4460391E+01 (-0.4369237E+01)
number of electron 1168.0000088 magnetization
augmentation part 153.2359211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3672
2.4447 1.3335 0.8576 0.8576 0.8166 0.8166 0.6636 0.6772 0.6772 0.5006
0.5006 0.3844 0.3844 0.3650 0.3650 0.2687 0.2687 0.1183 0.3026 0.3026
0.0389 0.0389 0.2353 0.2353 0.2444 0.1935 0.1935 0.1959 0.1959 0.1673
0.1673 0.1790 0.1688 0.0410 0.0493 0.0769 0.0844 0.0844 0.1031 0.1031
0.1302 0.1212 0.1042 0.0976
free energy = -0.126797182742E+04 energy without entropy= -0.126789600267E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 51) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.3216865E+02 (-0.1566821E+01)
number of electron 1168.0000077 magnetization
augmentation part 155.3789314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3985
2.4561 2.1416 1.4177 0.5883 0.7739 0.7739 0.7559 0.7559 0.3785 0.3785
0.4714 0.4714 0.4024 0.4024 0.4262 0.0448 0.0504 0.0504 0.2690 0.2690
0.0219 0.0219 0.2510 0.2510 0.2098 0.2098 0.0491 0.1310 0.1310 0.1721
0.1721 0.1736 0.0735 0.0918 0.0918 0.1077 0.1077 0.1190 0.1190 0.1570
free energy = -0.130014047874E+04 energy without entropy= -0.130000264823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 52) ---------------------------------------
eigenvalue-minimisations : 1655
total energy-change (2. order) :-0.1350589E+04 (-0.3518947E+03)
number of electron 1168.0000144 magnetization
augmentation part 131.8172805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4156
2.4746 2.1768 1.8219 0.5949 0.8086 0.8086 0.7201 0.7201 0.5610 0.5610
0.3783 0.3783 0.4559 0.4559 0.3966 0.3966 0.3044 0.0451 0.0499 0.0499
0.2454 0.2454 0.2210 0.2210 0.0210 0.0210 0.2127 0.1805 0.1805 0.0489
0.1228 0.1228 0.1661 0.1505 0.0862 0.0862 0.0930 0.1110 0.1110 0.1177
0.1177
free energy = -0.265072922095E+04 energy without entropy= -0.265075886730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 53) ---------------------------------------
eigenvalue-minimisations : 1770
total energy-change (2. order) :-0.5041495E+03 (-0.3927902E+02)
number of electron 1168.0000090 magnetization
augmentation part 144.5532904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4158
2.4793 2.1966 1.8710 0.8307 0.8307 0.5854 0.7109 0.7109 0.5791 0.5791
0.3740 0.3740 0.4666 0.4666 0.3988 0.3988 0.3292 0.0457 0.0498 0.0498
0.2640 0.2489 0.2489 0.2173 0.2173 0.0209 0.0209 0.2011 0.2011 0.0489
0.1235 0.1235 0.1590 0.1590 0.1572 0.0865 0.0865 0.0927 0.1192 0.1192
0.1108 0.1108
free energy = -0.315487870503E+04 energy without entropy= -0.315492316316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 54) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.8905820E+02 (-0.1998552E+02)
number of electron 1168.0000122 magnetization
augmentation part 142.6987938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4184
2.4790 2.1610 1.8229 0.8349 0.8349 0.5782 0.7023 0.7023 0.6387 0.6387
0.5180 0.5180 0.3754 0.3754 0.3965 0.3965 0.3406 0.3406 0.0456 0.0500
0.0500 0.2869 0.2502 0.2502 0.2155 0.2155 0.0208 0.0208 0.2238 0.1819
0.1819 0.0490 0.1261 0.1261 0.1603 0.1603 0.0858 0.0858 0.0929 0.1188
0.1188 0.1101 0.1101
free energy = -0.324393690381E+04 energy without entropy= -0.324386965344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 55) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.1197377E+03 (-0.1422783E+02)
number of electron 1168.0000105 magnetization
augmentation part 141.3939689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4268
2.4765 2.1872 1.6731 0.5622 0.7817 0.7817 0.7776 0.7776 0.8096 0.8096
0.5557 0.5557 0.3726 0.3726 0.4299 0.4299 0.3838 0.3838 0.3550 0.0459
0.0500 0.0500 0.2535 0.2535 0.2631 0.2083 0.2083 0.0211 0.0211 0.2101
0.2101 0.0490 0.1265 0.1265 0.1689 0.1566 0.1566 0.0873 0.0873 0.0910
0.1096 0.1096 0.1188 0.1188
free energy = -0.336367460715E+04 energy without entropy= -0.336372121462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 56) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) :-0.1436826E+02 (-0.8141658E+01)
number of electron 1168.0000142 magnetization
augmentation part 144.5771931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4246
2.4740 2.1656 1.4645 0.8606 0.8606 0.9623 0.5552 0.5971 0.5971 0.4711
0.4711 0.3673 0.3673 0.4395 0.3883 0.3883 0.3507 0.3229 0.0532 0.0532
0.0443 0.2600 0.2600 0.0046 0.0046 0.2221 0.2221 0.2314 0.2314 0.0476
0.1660 0.1660 0.1307 0.1307 0.0939 0.0939 0.1028 0.1284 0.1171 0.1171
free energy = -0.337804286505E+04 energy without entropy= -0.337808283335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 57) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.2882705E+03 (-0.1778173E+02)
number of electron 1168.0000102 magnetization
augmentation part 146.6784954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4254
2.4746 2.1657 1.4867 0.8733 0.8733 0.9896 0.5598 0.7148 0.7148 0.4730
0.4730 0.3690 0.3690 0.4209 0.4209 0.3948 0.3948 0.3165 0.2681 0.2681
0.2374 0.2374 0.2179 0.2179 0.0533 0.0533 0.0481 0.0437 0.0046 0.0046
0.0477 0.1675 0.1675 0.1331 0.1331 0.0937 0.0937 0.1032 0.1270 0.1182
0.1182
free energy = -0.308977240827E+04 energy without entropy= -0.308980236675E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 58) ---------------------------------------
eigenvalue-minimisations : 2164
total energy-change (2. order) :-0.9121012E+02 (-0.1827164E+02)
number of electron 1168.0000093 magnetization
augmentation part 146.8577063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4169
2.4737 2.1712 1.4987 0.8693 0.8693 1.0105 0.5598 0.7339 0.7339 0.4736
0.4736 0.3694 0.3694 0.3926 0.3926 0.4132 0.4132 0.3185 0.2678 0.2678
0.0534 0.0534 0.0460 0.0368 0.2200 0.2200 0.2322 0.2322 0.0044 0.0044
0.0297 0.0472 0.1681 0.1681 0.1340 0.1340 0.0938 0.0938 0.1265 0.1174
0.1174 0.1040
free energy = -0.318098253094E+04 energy without entropy= -0.318090982110E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 59) ---------------------------------------
eigenvalue-minimisations : 2220
total energy-change (2. order) :-0.3855230E+01 (-0.3923401E+01)
number of electron 1168.0000093 magnetization
augmentation part 146.8766191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4088
2.4743 2.1611 1.4830 0.8684 0.8684 1.0007 0.5490 0.7652 0.7652 0.4765
0.4765 0.3692 0.3692 0.4225 0.4225 0.3875 0.3875 0.3190 0.2680 0.2680
0.0520 0.0520 0.0557 0.0458 0.2347 0.2347 0.2186 0.2186 0.0044 0.0044
0.0106 0.0427 0.0465 0.1683 0.1683 0.1339 0.1339 0.0938 0.0938 0.1263
0.1175 0.1175 0.1042
free energy = -0.318483776049E+04 energy without entropy= -0.318476529892E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 60) ---------------------------------------
eigenvalue-minimisations : 2276
total energy-change (2. order) :-0.7191305E+01 (-0.3502168E+00)
number of electron 1168.0000093 magnetization
augmentation part 146.8766191 magnetization
free energy = -0.319202906548E+04 energy without entropy= -0.319193772411E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -62.4183 2 -78.4405 3 -78.5923 4 -61.3278 5 -61.0209
6 -66.0086 7 -68.0347 8 -61.6696 9 -63.4883 10 -61.6271
11 -61.8089 12 -81.4853 13 -61.1076 14 -66.3808 15 -62.4992
16 -61.2579 17 -59.7641 18 -61.8815 19 -62.2590 20 -63.2690
21 -60.3743 22 -62.4307 23 -67.1758 24 -61.3517 25 -62.0334
26 -61.4125 27 -61.0074 28 -67.6559 29 -60.8303 30 -60.2763
31 -82.9868 32 -61.1322 33 -61.5289 34 -61.8296 35 -61.2791
36 -74.1829 37 -61.5739 38 -60.6947 39 -73.0554 40 -61.4095
41 -60.9771 42 -61.6723 43 -61.1717 44 -58.9751 45 -58.4256
46 -61.5507 47 -61.1948 48 -61.4294 49 -65.0944 50 -60.2647
51 -61.5506 52 -60.3923 53 -62.0661 54 -62.4267 55 -63.3913
56 -62.0439 57 -61.9613 58 -62.0723 59 -61.6071 60 -62.7043
61 -61.6809 62 -62.8843 63 -61.9345 64 -62.6391 65 -61.3043
66 -62.0841 67 -68.5713 68 -61.5515 69 -61.6886 70 -62.1634
71 -62.3203 72 -62.4443 73 -61.2922 74 -61.5397 75 -59.5248
76 -62.5367 77 -61.3837 78 -60.9310 79 -61.4962 80 -62.4110
81 -60.7829 82 -61.6885 83 -58.8802 84 -61.9236 85 -61.7812
86 -62.0570 87 -62.2011 88 -61.5106 89 -59.3927 90 -61.6643
91 -61.3431 92 -61.7997 93 -61.6391 94 -61.3580 95 -61.4100
96 -60.7398 97 -59.4270 98 -61.4006 99 -51.9441 100 -61.9775
101 -61.4476 102 -61.8851 103 -61.9051 104 -61.7683 105 -60.4168
106 -60.2545 107 -61.7988 108 -60.5439 109 -61.7396 110 -63.2621
111 -62.4581 112 -60.2277 113 -65.6408 114 -60.6404 115 -61.7369
116 -61.9895 117 -59.2311 118 -60.9009 119 -60.9695 120 -61.1146
121 -61.4871 122 -60.4641 123 -60.8550 124 -60.4257 125 -61.0889
126 -61.9474 127 -60.6400 128 -61.5695 129 -63.2182 130 -60.0644
131 -62.3913 132 -59.4272 133 -60.5440 134 -61.5803 135 -82.8229
136 -61.4722 137 -61.7000 138 -59.0988 139 -61.0316 140 -78.3174
141 -60.4276 142 -61.4431 143 -61.3734 144 -61.5506 145 -61.9088
146 -60.0577 147 -61.9281 148 -59.8310 149 -58.7100 150 -61.4751
151 -61.4011 152 -61.6398 153 -61.5630 154 -58.2560 155 -61.1692
156 -59.8943 157 -60.5455 158 -64.4893 159 -63.5775 160 -60.4932
161 -59.9666 162 -63.4069 163 -61.9458 164 -60.1555 165 -78.9820
166 -59.2385 167 -60.8854 168 -63.2548 169 -60.3713 170 -65.3024
171 -61.7883 172 -60.5138 173 -66.2011 174 -58.5201 175 -61.6495
176 -62.6248 177 -60.1880 178 -61.8804 179 -60.9005 180 -60.7215
181 -61.7436 182 -59.8099 183 -61.3774 184 -61.6983 185 -60.5948
186 -62.0419 187 -60.2236 188 -60.2598 189 -63.1082 190 -59.8702
191 -60.9142 192 -59.6994 193 -58.9243 194 -61.1969 195 -60.2913
196 -60.8184 197 -61.8997 198 -59.2570 199 -60.7147 200 -59.2268
201 -60.7323 202 -61.1282 203 -55.9176 204 -61.2402 205 -60.8416
206 -59.5949 207 -61.3739 208 -58.2974 209 -92.9981 210 -88.6247
211 -86.1265 212 -62.9386 213 -90.5464 214 -85.9449 215 -91.7249
216-101.1127 217 -79.0765 218 -74.6693 219 -85.4607 220 -84.9119
221 -87.5693 222 -85.4889 223 -88.2682 224 -87.4421 225 -87.3280
226 -86.8500 227 -81.6479 228 -86.1982 229 -89.4624 230 -85.5258
231 36.8423 232 -78.7013
E-fermi : -5.1761 XC(G=0): -3.3219 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -64.4430 2.00000
2 -63.6709 2.00000
3 -60.6270 2.00000
4 -59.1676 2.00000
5 -58.8122 2.00000
6 -56.3345 2.00000
7 -55.7931 2.00000
8 -55.7889 2.00000
9 -54.9905 2.00000
10 -54.2387 2.00000
11 -54.0905 2.00000
12 -54.0068 2.00000
13 -53.4654 2.00000
14 -53.0896 2.00000
15 -52.8857 2.00000
16 -51.9948 2.00000
17 -51.6796 2.00000
18 -51.5866 2.00000
19 -51.4219 2.00000
20 -51.2916 2.00000
21 -51.0264 2.00000
22 -50.9017 2.00000
23 -50.6129 2.00000
24 -50.4981 2.00000
25 -50.4570 2.00000
26 -50.3359 2.00000
27 -50.2943 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 753.30789 753.30789 753.30789
Ewald 312576.85383-96359.74436 59624.87464 -130.31968 2105.46622 1504.65739
Hartree341579.09928-66539.63112 86930.35147 -414.15109 -6096.84649 1108.04547
E(xc) -4924.29886 -4962.97269 -4973.56066 -0.63202 0.72679 1.11880
Local ************151312.38587************ 982.76017 4054.00398 -2277.94950
n-local -1716.68701 -1757.11661 -1692.24187 -26.32126 -36.33997 10.11929
augment 1804.64294 1836.69277 1825.67733 -4.39543 33.58989 -3.18330
Kinetic 18437.09391 19095.18946 19315.66533 -24.78117 24.10413 12.95004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4079.6657932 3378.1112068 1675.2834874 382.1595057 84.7045380 355.7581831
in kB 582.5622146 482.3826376 239.2247081 54.5710603 12.0955161 50.8010424
external PRESSURE = 434.7231868 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.653E+02 0.170E+03 0.370E+03 -.549E+02 -.160E+03 -.356E+03 0.229E+01 -.300E+01 0.723E+00 -.155E+02 -.159E+02 -.154E+02
0.178E+03 0.297E+03 -.442E+03 -.664E+03 -.671E+03 0.634E+03 0.442E+02 0.316E+02 -.162E+02 -.281E+02 -.180E+02 0.549E+01
-.136E+03 0.777E+02 -.391E+03 0.756E+03 0.661E+03 0.552E+03 -.596E+02 -.690E+02 -.158E+02 -.529E+01 -.112E+02 0.106E+01
0.615E+02 0.989E+02 0.368E+03 -.432E+02 -.763E+02 -.361E+03 0.421E+01 0.583E+01 0.145E-01 -.158E+02 -.125E+02 -.850E+01
-.691E+02 0.113E+03 0.385E+03 0.105E+03 -.124E+03 -.388E+03 0.599E+01 -.587E+01 -.950E+00 -.183E+02 -.132E+02 -.438E+01
-.639E+02 0.153E+03 -.433E+03 0.215E+03 -.222E+02 0.511E+03 0.204E+02 0.107E+02 0.393E+01 -.856E+01 -.117E+02 0.423E+01
-.348E+02 0.150E+03 -.371E+03 0.162E+02 -.179E+03 0.378E+03 0.694E+01 0.234E+02 -.907E+01 0.130E+02 0.875E+01 0.590E+01
0.120E+03 0.224E+03 0.343E+03 -.120E+03 -.205E+03 -.342E+03 -.350E+01 0.244E+01 -.313E+00 -.142E+02 -.113E+02 -.503E+01
0.919E+02 0.261E+03 -.325E+03 -.987E+02 -.248E+03 0.317E+03 -.105E+01 -.668E+01 -.131E+00 -.581E+01 -.244E+02 0.455E+01
0.871E+02 0.145E+03 0.400E+03 -.829E+02 -.149E+03 -.397E+03 -.386E+01 -.638E+01 -.869E+00 -.172E+02 -.183E+02 -.102E+02
-.652E+02 0.175E+03 0.359E+03 0.955E+02 -.135E+03 -.371E+03 0.548E+01 0.725E+01 -.143E+01 -.131E+02 -.714E+01 -.151E+01
-.689E+02 0.108E+03 -.319E+03 0.616E+03 0.274E+03 0.128E+03 -.446E+02 -.150E+02 0.948E+01 -.311E+02 -.112E+02 0.206E+01
0.535E+02 0.322E+02 0.418E+03 -.401E+02 -.182E+02 -.404E+03 -.860E+00 -.398E+01 -.110E+01 -.147E+02 -.212E+02 -.190E+02
0.175E+03 0.326E+03 -.275E+03 -.330E+03 -.425E+03 0.196E+03 -.275E-01 -.147E+02 -.732E+01 -.867E+01 -.877E+01 0.364E+01
-.102E+03 -.191E+02 -.384E+03 0.131E+03 0.176E+02 0.375E+03 0.218E+01 -.106E+01 -.351E+00 -.641E+01 0.174E+02 0.456E+01
0.416E+02 0.409E+03 0.291E+03 -.210E+02 -.412E+03 -.281E+03 0.298E+01 -.464E+01 0.237E+01 -.139E+02 -.157E+02 -.419E+01
-.649E+02 0.230E+03 -.388E+03 0.923E+02 -.174E+03 0.426E+03 0.816E+01 0.394E+00 -.453E+00 -.105E+01 -.691E+01 0.888E+00
0.267E+02 -.524E+02 0.348E+03 0.360E+00 0.905E+02 -.330E+03 0.234E+01 0.597E+01 0.226E+01 -.169E+02 -.193E+02 -.122E+02
0.389E+02 0.343E+03 0.324E+03 -.276E+02 -.323E+03 -.317E+03 0.127E+01 0.381E+01 -.753E+00 -.127E+02 -.172E+02 -.974E+01
0.292E+02 -.669E+02 -.317E+03 -.152E+02 0.591E+02 0.322E+03 -.249E+01 -.954E+01 -.412E+01 -.154E+02 0.275E+02 -.333E+01
-.575E+01 -.521E+02 0.399E+03 0.362E+02 0.732E+02 -.398E+03 0.224E+01 -.374E+01 -.313E+01 -.241E+02 -.261E+02 -.673E+01
0.503E+02 0.433E+03 -.228E+03 -.443E+02 -.437E+03 0.218E+03 0.307E+01 0.695E+01 0.149E+01 -.107E+02 -.106E+02 0.251E+01
0.135E+03 -.244E+03 -.299E+03 -.259E+03 0.242E+03 0.287E+03 -.358E+01 -.137E+02 0.195E+01 0.822E+01 0.705E+02 -.624E+00
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0.104E+02 0.399E+03 -.263E+03 -.807E+01 -.389E+03 0.258E+03 0.775E+00 0.270E+01 0.132E+01 -.492E+01 -.107E+02 0.691E+01
0.241E+02 -.627E+02 0.378E+03 0.684E+00 0.911E+02 -.370E+03 -.693E+00 0.672E+00 0.111E+01 -.241E+02 -.276E+02 -.918E+01
0.333E+02 0.346E+03 0.332E+03 -.217E+02 -.337E+03 -.333E+03 0.158E+01 0.224E+01 -.154E+01 -.116E+02 -.603E+01 -.206E+01
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0.135E+03 -.871E+02 0.304E+03 -.123E+03 0.124E+03 -.307E+03 0.755E-01 -.225E+01 -.256E+01 -.191E+02 -.383E+02 -.560E+00
-.385E+02 0.430E+03 -.273E+03 0.509E+02 -.415E+03 0.287E+03 0.132E+01 0.246E+01 0.436E+01 -.103E+02 -.126E+02 -.617E+01
0.406E+03 0.185E+03 -.270E+03 -.835E+03 -.490E+03 0.230E+03 0.269E+02 0.190E+02 -.687E+00 -.279E+01 0.201E+02 0.169E+02
0.520E+01 0.446E+03 0.212E+03 0.372E+01 -.437E+03 -.207E+03 -.272E+01 -.148E+01 0.316E+01 -.108E+02 -.122E+02 -.215E+01
0.373E+02 0.425E+03 -.266E+03 -.402E+02 -.416E+03 0.277E+03 -.157E+01 0.104E+00 -.260E+01 -.892E-01 -.118E+02 -.797E+01
0.501E+02 -.123E+03 0.295E+03 -.272E+02 0.161E+03 -.297E+03 -.109E+01 -.798E+00 0.157E+00 -.234E+02 -.376E+02 0.111E+01
-.167E+02 0.446E+03 0.233E+03 0.325E+02 -.428E+03 -.232E+03 0.226E+01 0.204E+01 -.172E+01 -.109E+02 -.159E+02 -.479E+01
-.325E+03 0.583E+02 -.266E+03 0.310E+03 -.426E+02 0.112E+03 -.151E+02 0.115E+02 -.179E+01 0.979E+00 0.308E+02 0.172E+02
0.187E+02 -.159E+03 0.244E+03 0.129E+02 0.188E+03 -.269E+03 -.370E+00 -.137E+01 -.716E+00 -.341E+02 -.279E+02 0.199E+02
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0.103E+02 -.980E+01 -.215E+03 -.212E+02 -.169E+02 0.218E+03 -.102E+01 -.242E+01 -.937E+00 0.114E+02 0.282E+02 -.182E+01
-.149E+02 0.485E+03 0.148E+03 0.278E+02 -.476E+03 -.152E+03 0.172E+01 0.402E+00 0.130E+01 -.104E+02 -.917E+01 0.197E+01
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-.155E+02 -.118E+03 0.191E+03 0.418E+02 0.155E+03 -.210E+03 -.852E-01 -.402E+00 0.269E+01 -.241E+02 -.358E+02 0.210E+02
0.179E+02 0.485E+03 0.155E+03 -.902E+01 -.479E+03 -.161E+03 0.244E+01 0.129E+00 0.183E+01 -.809E+01 -.601E+01 0.325E+01
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-.315E+02 0.170E+01 -.213E+02 0.643E+02 0.965E+01 -.208E+02 -.128E+02 -.439E+00 -.569E+01 -.204E+02 -.113E+02 0.464E+02
-.630E+02 0.537E+03 -.352E+02 0.975E+02 -.536E+03 0.299E+02 -.909E+01 0.667E+01 0.197E+01 -.167E+02 -.587E+01 0.660E+01
-.330E+01 -.207E+03 0.189E+02 0.240E+02 0.214E+03 -.446E+02 0.308E+00 -.148E+01 0.798E+00 -.206E+02 -.539E+01 0.288E+02
0.115E+00 0.507E+03 0.570E+02 0.131E+02 -.495E+03 -.659E+02 -.314E+01 0.303E+00 0.520E+00 -.142E+02 -.109E+02 0.548E+01
0.412E+02 0.651E+03 0.224E+02 -.759E+02 -.780E+03 -.106E+03 -.143E+01 -.917E+01 0.398E+00 -.275E+00 0.285E+01 0.570E+01
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0.132E+02 0.166E+03 0.414E+03 -.337E+02 -.145E+03 -.385E+03 -.505E+01 0.605E+00 0.871E+00 0.148E+02 -.150E+02 -.313E+02
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0.109E+02 0.137E+03 -.375E+03 -.204E+02 -.114E+03 0.367E+03 -.193E+01 0.224E+01 -.457E+00 0.131E+02 -.150E+02 0.104E+02
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0.458E+02 0.374E+02 0.393E+03 -.329E+02 -.166E+02 -.370E+03 0.638E+00 0.257E+01 0.136E+01 -.130E+02 -.122E+02 -.219E+02
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0.329E+02 0.802E+02 0.423E+03 -.293E+02 -.698E+02 -.393E+03 -.175E+01 -.519E+01 0.694E-01 -.578E+01 -.138E+02 -.313E+02
0.317E+02 0.257E+03 0.363E+03 -.207E+02 -.239E+03 -.346E+03 0.454E+00 0.585E+00 0.104E+01 -.122E+02 -.182E+02 -.174E+02
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0.936E+00 0.330E+03 -.320E+03 -.276E+01 -.324E+03 0.309E+03 -.267E+01 -.344E+01 -.222E+01 -.186E+01 -.997E+01 0.997E+01
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-.397E+02 0.376E+03 0.344E+03 0.508E+02 -.354E+03 -.318E+03 0.292E+01 0.239E+00 0.989E+00 -.395E+01 -.256E+02 -.248E+02
0.834E+01 0.306E+03 -.329E+03 -.320E+01 -.293E+03 0.322E+03 -.965E-01 0.325E+01 0.257E+00 -.346E+01 -.113E+02 0.877E+01
0.178E+02 -.367E+02 0.456E+03 -.168E+02 0.557E+02 -.422E+03 -.435E+00 0.275E+00 0.232E+01 0.207E+01 -.115E+02 -.331E+02
0.202E+02 0.374E+03 0.337E+03 -.371E+02 -.358E+03 -.311E+03 -.348E+01 0.111E+01 0.818E+00 0.110E+02 -.210E+02 -.256E+02
-.377E+02 -.217E+02 -.362E+03 0.101E+02 -.224E+02 0.342E+03 -.171E+01 0.113E+01 -.161E+01 0.302E+02 0.490E+02 0.189E+02
0.592E+02 -.623E+02 0.396E+03 -.420E+02 0.964E+02 -.375E+03 0.519E-01 0.897E+00 0.238E+01 -.145E+02 -.289E+02 -.204E+02
-.384E+02 0.400E+03 -.283E+03 0.445E+02 -.387E+03 0.272E+03 0.240E+01 0.162E+00 -.287E-01 0.298E+00 -.127E+02 0.104E+02
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0.377E+01 0.429E+03 0.283E+03 0.190E+01 -.404E+03 -.268E+03 -.216E+01 0.422E+01 -.194E+01 -.756E+01 -.246E+02 -.167E+02
0.129E+02 0.397E+03 -.287E+03 -.195E+02 -.386E+03 0.278E+03 -.340E+01 -.227E+00 -.595E+00 -.160E+00 -.117E+02 0.989E+01
0.377E+02 -.288E+02 0.465E+03 -.291E+02 0.548E+02 -.439E+03 0.720E+00 -.311E+01 -.931E+00 -.734E+01 -.273E+02 -.288E+02
0.291E+02 0.439E+03 0.255E+03 -.186E+02 -.423E+03 -.241E+03 -.390E+00 -.131E+01 0.201E+01 -.114E+02 -.213E+02 -.959E+01
-.590E+02 -.530E+02 -.387E+03 0.516E+02 -.349E+02 0.343E+03 -.108E+01 0.391E-01 -.169E+01 0.115E+02 0.800E+02 0.474E+02
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0.657E+01 0.460E+03 -.212E+03 -.779E+01 -.444E+03 0.205E+03 -.405E+01 0.232E+01 0.214E+01 -.210E+01 -.161E+02 0.822E+01
0.224E+03 -.485E+02 -.231E+03 -.239E+03 0.232E+02 0.165E+03 0.509E+01 -.708E-01 0.390E+01 0.395E+01 0.244E+02 0.624E+02
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0.199E+02 0.348E+02 0.357E+03 -.169E+02 0.762E+01 -.341E+03 -.453E+00 -.135E+01 -.210E+01 -.128E+01 -.436E+02 -.182E+02
0.508E+01 0.481E+03 0.210E+03 -.118E+02 -.455E+03 -.200E+03 -.719E-01 0.198E+01 -.386E+00 0.496E+01 -.277E+02 -.953E+01
0.601E+02 -.454E+02 -.313E+03 -.799E+02 -.214E+02 0.242E+03 0.310E+01 0.439E+01 -.128E+01 0.146E+02 0.635E+02 0.689E+02
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0.998E+00 0.501E+03 0.144E+03 0.548E+01 -.477E+03 -.143E+03 -.419E+00 0.192E+01 -.197E+01 -.616E+01 -.243E+02 -.356E+01
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0.986E+02 0.173E+03 0.420E+01 -.789E+02 -.137E+03 -.102E+02 0.150E+01 0.696E+01 -.326E+01 -.182E+02 -.450E+02 0.176E+02
-.570E+01 0.503E+03 0.131E+03 0.153E+02 -.486E+03 -.127E+03 -.121E+01 0.312E+00 0.272E+01 -.945E+01 -.189E+02 -.254E+01
-.487E+02 -.230E+02 -.249E+03 0.671E+02 0.339E+02 0.196E+03 -.945E+00 0.224E+01 0.700E+01 -.935E+01 0.782E+01 0.744E+02
0.396E+02 0.172E+02 -.125E+03 -.479E+02 0.247E+02 0.824E+02 -.292E+01 -.209E+01 -.400E+01 0.842E+01 -.394E+02 0.504E+02
-.809E+01 0.517E+03 -.625E+02 0.141E+02 -.497E+03 0.582E+02 -.245E+00 0.129E+01 0.134E+01 -.501E+01 -.208E+02 0.605E+01
-.246E+03 -.802E+03 0.395E+03 0.193E+03 0.772E+03 -.385E+03 -.412E+00 -.534E+01 -.175E+00 0.519E+02 0.338E+02 -.100E+02
0.239E+00 0.520E+03 0.323E+02 0.319E+01 -.497E+03 -.344E+02 -.504E+00 0.104E+01 0.247E+00 -.326E+01 -.240E+02 0.309E+01
-.135E+02 0.508E+03 -.485E+02 0.237E+02 -.492E+03 0.393E+02 -.183E+01 0.205E+00 -.263E+01 -.887E+01 -.172E+02 0.541E+01
0.101E+03 0.646E+02 -.229E+02 -.957E+02 -.472E+02 -.384E+02 0.927E+00 -.938E+00 -.232E+01 -.425E+01 -.170E+02 0.528E+02
-.184E+02 0.519E+03 0.354E+02 0.165E+02 -.496E+03 -.386E+02 0.783E+00 0.114E+01 -.342E+00 0.411E+01 -.234E+02 0.282E+01
0.139E+03 0.272E+03 -.738E+02 -.147E+03 -.311E+03 -.453E+01 0.585E+01 0.722E+01 -.550E+01 -.907E+01 0.647E+01 0.595E+02
0.675E+01 0.165E+03 0.376E+03 -.303E+02 -.157E+03 -.370E+03 -.166E+01 0.545E+00 0.327E+00 0.172E+02 -.792E+01 -.647E+01
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-.109E+03 -.186E+04 0.212E+04 -.102E+03 0.183E+04 -.196E+04 -.553E+01 0.433E+01 -.809E+01 0.210E+03 0.227E+02 -.153E+03
-.945E+03 -.115E+04 0.154E+04 0.766E+03 0.116E+04 -.163E+04 0.796E+01 -.803E+01 -.312E+01 0.178E+03 -.924E+01 0.899E+02
-.132E+03 -.141E+04 -.199E+04 0.143E+03 0.132E+04 0.179E+04 0.188E+01 0.646E+01 0.714E+01 -.111E+02 0.871E+02 0.196E+03
-.595E+03 -.245E+04 -.498E+03 0.396E+03 0.265E+04 0.487E+03 -.231E+01 0.146E+02 0.134E+02 0.200E+03 -.213E+03 0.129E+01
-.211E+02 -.145E+04 -.178E+04 0.337E+02 0.153E+04 0.130E+04 0.324E+01 -.472E+02 0.108E+03 -.289E+02 0.748E+02 0.152E+03
-.953E+02 -.145E+04 -.115E+04 0.295E+02 0.148E+04 0.115E+04 -.272E+01 0.915E+01 0.691E+01 0.528E+02 -.238E+02 -.680E+01
0.520E+01 -.101E+04 -.470E+03 0.730E+01 0.102E+04 0.492E+03 -.742E-04 -.153E-03 0.728E-04 -.138E+02 -.563E+01 -.201E+02
-.671E+03 -.152E+04 0.233E+03 0.620E+03 0.151E+04 -.392E+03 0.754E+01 -.628E+01 -.220E+01 0.305E+02 0.236E+02 0.168E+03
-----------------------------------------------------------------------------------------------
-.822E+03 0.155E+04 -.361E+04 -.193E-11 -.409E-11 0.796E-12 -.638E+02 -.301E+02 0.537E+02 0.879E+03 -.149E+04 0.356E+04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.85381 10.56606 5.59255 -2.814161 -9.529252 0.060079
1.89300 11.44335 15.89466 -469.962095 -359.754230 180.754429
0.04269 10.19843 15.91889 554.917824 658.011757 146.800622
2.35457 10.36580 5.61752 6.702786 15.764357 -1.550820
0.05817 11.86069 5.75954 23.518928 -30.194641 -8.825079
2.48581 8.77598 15.59131 163.315298 130.186342 86.461502
3.81137 12.10278 15.67027 1.427228 2.522155 3.717758
1.98843 9.22268 5.81075 -16.830056 10.182680 -4.657397
3.84957 9.59494 15.72466 -13.616251 -17.724955 -3.577997
1.88844 11.95116 5.77580 -16.884042 -28.907325 -8.623476
-0.00007 9.13762 5.84234 22.761376 40.035698 -14.134539
2.28694 11.73799 15.74596 471.283712 355.921217 -178.959409
3.78858 13.06892 6.14324 -2.017566 -11.350892 -6.011357
1.94383 8.36312 15.30388 -164.130070 -122.823737 -83.095520
0.14853 13.11913 15.21550 24.977747 14.663010 -5.002142
2.46432 8.27925 6.12027 9.661481 -23.436332 8.553995
0.12558 7.96138 15.12760 34.593792 48.785128 39.165750
2.38481 12.85643 6.10356 12.532356 24.703709 8.948558
3.85531 8.05425 6.24253 -0.198488 6.586292 -3.805664
1.88120 12.94451 15.30174 -3.846313 10.012465 -2.341737
0.31535 14.18274 6.93168 8.680276 -8.860729 -8.862478
2.56258 7.37837 14.66569 -1.636312 -8.332736 -5.988381
3.75928 13.51142 15.17205 -119.836621 54.018218 -10.714694
1.65044 6.92581 7.06976 1.553194 5.743462 -6.168688
3.88985 7.24326 14.55091 -1.749552 2.596061 3.232958
1.67091 14.01960 6.80072 0.019201 1.222395 0.591944
0.36051 6.92638 7.05250 1.595982 4.623199 -5.412763
2.18369 14.39638 14.29878 117.606098 -132.353793 172.058002
3.81940 14.80902 7.64074 -6.440335 -3.930349 -6.494912
1.62889 6.24164 13.46816 3.390526 5.529330 11.632452
0.26916 15.01761 13.43993 -404.719823 -265.958150 -24.312610
2.49006 6.31033 7.82194 -4.588261 -4.505018 6.222125
0.37874 6.41254 13.67680 -4.473343 -2.733352 -0.165939
2.43768 14.85633 7.70270 -1.594138 -0.813102 -1.497989
3.77112 6.21000 7.96139 7.188984 3.624941 -5.619318
1.84725 14.76481 13.78369 -28.497718 57.958416 -138.790412
0.34278 15.52759 8.88792 -2.876372 -0.936997 -5.642091
2.49677 5.83141 12.65711 -0.517714 -5.175578 -8.179176
3.16911 12.53542 42.11185 -0.485127 -1.059059 -0.205605
1.66612 5.70685 8.98409 4.192086 0.120426 -0.462617
3.77657 5.74655 12.45222 5.467518 3.148026 8.815650
1.65278 15.32925 8.77348 2.195009 -0.065763 4.181508
0.27218 5.70872 8.98180 3.312152 -0.136831 -0.590368
2.65508 16.06153 12.66469 2.238861 2.166668 -3.736926
3.65666 15.19374 10.37024 -0.351043 -0.477531 -1.354285
1.68856 5.46239 11.35098 8.772894 1.192670 3.239963
0.27800 15.86412 11.16662 0.415447 0.284561 3.817223
2.47288 5.44349 10.18239 -4.141411 0.414405 -2.959035
0.28895 5.46856 11.40708 -36.300977 -135.788972 -77.583870
2.19211 15.14954 10.20198 5.850613 0.168257 -4.101647
3.81410 5.43834 10.17452 4.188942 -0.184094 -0.071353
1.82665 15.74899 11.39814 -2.066598 1.359954 -1.685699
8.29632 10.46046 5.54757 -10.733875 6.430244 -1.152443
5.83435 10.65417 15.89996 11.930348 -0.160860 0.298311
4.67567 10.34755 15.89315 1.669920 10.748320 2.016298
6.50727 10.49216 5.55470 7.968940 3.067742 -0.062437
4.58593 11.58757 5.62990 0.555154 11.072840 1.771630
6.70380 9.31895 15.70597 3.742289 9.021187 3.314854
8.03595 11.66930 15.85628 -1.768644 10.351135 -0.822035
6.04397 9.27473 5.75750 -8.388298 2.205996 -0.799129
8.09410 9.38755 15.72277 -2.176097 0.980040 0.661343
5.98067 11.79626 5.63101 -3.913214 -8.695107 -1.355786
4.56102 9.27239 5.75796 -0.696371 -0.045423 0.243858
6.74985 12.02242 15.78119 -4.916145 -7.178196 0.761371
8.11285 12.91334 5.88908 -3.377543 -0.854732 -0.228555
6.03753 8.32720 15.29298 -6.324567 -7.299881 -3.262601
4.50220 13.16873 15.24684 121.290309 -59.765361 14.898752
6.42595 8.14065 6.20199 10.073920 -4.476794 2.323475
4.62624 8.18858 15.21887 1.608542 5.121913 2.447501
6.66218 12.85249 5.87090 2.639857 7.652253 3.578283
8.32867 8.13965 6.23362 -9.406717 -3.970499 1.913610
5.88722 12.95372 15.43147 0.981323 5.924487 -2.159063
4.52245 13.91832 6.65648 2.793477 5.979574 3.772285
6.55331 7.26938 14.58306 8.916582 -0.300795 0.025605
7.98660 14.06105 14.79856 1.561920 0.200616 -0.106130
5.98524 7.07943 6.96853 -4.006964 4.279243 -3.983886
8.24671 7.26852 14.58160 -10.058488 -1.374927 -0.611853
5.90754 13.99718 6.67485 2.028064 -4.493732 -4.400638
4.59756 7.19570 6.85385 -1.170790 -7.584146 6.040225
6.56762 14.23083 14.80085 3.107634 -8.010244 1.913004
8.02025 14.51698 7.48727 2.287072 3.630749 8.584188
6.06762 6.41202 13.64996 -7.348119 2.473210 3.947360
4.72748 15.42648 13.15003 -5.314453 -1.147379 0.501279
6.65702 6.35558 7.81663 3.483222 -4.364921 6.328887
4.59216 6.50668 13.78729 3.036701 -7.550958 -9.028190
6.69358 14.62676 7.64367 1.361658 -2.592166 -4.319802
8.10393 6.30553 7.87209 -1.839273 0.096807 0.356006
5.76301 14.90634 13.99963 -2.086704 0.981511 -3.111327
4.76757 15.17956 8.32501 -0.581178 4.757483 10.803491
6.66952 5.83253 12.63108 3.644323 -2.312434 -5.102024
8.51917 15.22314 12.29421 2.826981 -1.258212 -1.615149
5.97983 5.71017 9.02676 -0.066230 2.176649 -5.077699
8.14257 5.83436 12.60154 -4.048095 -0.716110 -1.247777
5.97371 14.83935 8.72231 3.055373 -2.247332 8.367032
4.56993 5.72514 8.91842 -1.020975 -1.587413 4.992351
6.49877 15.11525 12.19243 8.142682 20.841661 28.688265
8.06083 15.21773 10.01043 -2.763268 0.283475 3.941474
5.97473 5.47247 11.38249 0.837249 0.742455 3.121361
13.05654 19.70106 -14.54548 -1.401079 -1.187245 0.147644
6.69099 5.46018 10.16421 -0.309861 -0.120633 1.222841
4.58554 5.48587 11.45422 -0.433416 -1.185843 -6.472464
6.72741 14.91435 10.31600 1.885659 -0.627567 -10.824262
8.06859 5.45857 10.18230 3.005724 0.406997 -0.685603
6.27329 14.48833 11.39990 -10.841629 -25.847001 -24.292983
12.45466 10.50682 5.59706 -7.994507 0.776618 -0.561572
10.07289 10.66559 15.95267 9.758197 -1.369668 0.232073
8.84198 10.68443 15.91203 -6.662312 -7.981937 -0.027440
10.84103 10.48644 5.56941 6.851191 3.703916 -0.909717
8.73344 11.72915 5.55562 6.073911 0.382077 0.343099
0.47001 6.16266 11.80136 41.791601 136.502995 60.744865
12.33273 11.78106 15.83138 3.921143 4.403105 -0.545163
10.41489 9.30499 5.79102 -7.048992 -3.356322 0.241165
14.15010 9.43711 15.50067 -68.232194 29.270182 -12.181055
10.26790 11.73013 5.58666 -3.580354 0.880524 -0.064743
8.54919 9.28523 5.78146 9.842541 -3.741025 0.341360
11.03663 12.06469 15.77499 4.668439 -13.167459 2.382645
12.29243 12.73858 5.93061 -0.505567 11.715578 4.849319
10.12383 8.24609 15.21800 0.804921 1.383935 0.854744
8.99090 12.98372 15.50914 -31.367214 7.115951 -1.827914
10.90088 8.11386 6.26306 0.871603 1.124074 -1.083741
8.74716 8.27801 15.27285 5.161374 0.741372 0.446418
10.98776 12.92563 5.97024 -4.868521 -4.247167 -2.754515
12.24226 8.27251 6.17537 2.779410 -7.469860 3.332713
10.05259 12.71187 15.53489 17.135520 2.890554 -2.068950
8.81780 13.95583 6.64394 0.778293 -5.611709 -5.981146
10.92445 7.26710 14.56286 -0.908624 4.272717 3.658161
12.49565 14.07261 14.75916 -3.581338 -4.725113 8.260274
10.18319 7.15867 6.89216 1.032051 -5.420184 4.921978
12.25564 7.37737 14.68094 7.535118 -1.350246 -2.717262
10.17565 13.83923 6.55013 2.897083 5.492540 5.016173
8.78758 7.08831 6.97484 3.066070 1.838448 -1.558895
10.69889 12.25096 14.05712 -0.206381 0.342568 0.101240
12.32554 14.62978 7.61003 -61.072822 3.898602 -38.801046
10.30068 6.47606 13.72912 -4.307977 -4.991143 -6.160398
7.26323 10.30769 9.42149 -1.504153 0.984255 -0.157421
10.96256 6.22843 7.94566 -3.307373 3.490552 -5.006637
8.70300 6.44327 13.65428 8.566356 0.101531 1.105433
10.99931 14.66976 7.65595 -8.224711 -2.290560 -6.359908
12.32201 6.29643 7.85202 2.937593 -2.596157 3.749440
11.59195 16.90324 15.88389 17.105982 -114.687607 241.280831
8.81705 14.87660 8.98070 -1.633764 -1.484537 -7.466615
10.99281 5.78142 12.54082 -4.512006 2.488252 5.765100
12.31166 15.16092 12.38335 1.001360 0.514053 0.875274
10.17714 5.71660 8.96085 4.399912 -0.664680 2.091754
12.31158 5.85069 12.68967 3.575136 -3.716736 -8.059880
10.23917 14.89924 8.81196 -8.449095 -3.670564 -12.680557
8.82600 5.73465 8.94545 -3.921868 -0.164770 1.490143
10.63846 13.56493 10.28894 -1.775637 -1.181373 2.070740
11.87882 15.69520 11.00120 -1.353527 -0.379913 0.084234
10.21253 5.47744 11.45335 2.433219 -0.432090 -3.960253
9.40504 13.85205 11.43703 2.199525 1.383514 -0.773893
10.96972 5.43409 10.16215 -5.290219 0.007826 1.263244
8.82623 5.49314 11.41652 -1.370094 0.075045 -0.183546
10.89272 15.24289 9.75621 11.871947 4.257460 19.756097
12.32672 5.44715 10.18959 1.225610 -0.263462 -0.787270
9.94698 15.24234 11.57052 -2.378945 -1.745422 1.333260
16.69679 10.54681 5.62251 -4.923612 -3.736187 -0.441723
14.43450 10.76510 15.86130 8.859150 6.397094 1.526121
13.25694 10.88030 15.90481 -9.614947 -3.504212 1.817974
15.05944 10.52502 5.60799 18.487767 -3.717051 -1.659122
13.03072 11.78028 5.67959 2.596281 -8.105512 -2.898673
15.09507 9.35321 15.71624 57.693841 -2.218126 18.748269
16.62089 12.31514 15.61169 -20.258488 -30.318646 15.033527
14.29544 9.56273 5.71731 -1.003147 -9.719940 1.612468
16.75919 9.86175 15.84392 -549.753672 -656.075270 -145.387680
14.30784 11.45636 5.61489 -2.641123 11.632974 0.723495
13.00161 9.28987 5.81160 -0.559594 0.093326 -0.971674
15.17225 11.92264 15.71623 8.300036 1.110374 -0.874745
16.53000 12.73213 6.02839 -15.336046 30.769672 9.286728
14.45308 8.37310 15.32256 1.924154 -39.612937 -9.623626
12.95838 13.00261 15.41470 4.614870 1.137860 -0.058000
15.27431 7.83883 6.39575 6.776102 8.099676 -5.678170
13.08730 8.22840 15.23856 -1.299320 -0.090490 3.494902
15.30128 13.19482 6.22921 9.455627 -11.891387 -8.219821
16.56872 8.28349 6.16710 -18.278219 -38.781614 14.577564
14.74198 13.07127 15.24457 -11.242043 -3.599529 3.906473
13.14086 14.01366 6.78309 -0.562069 -7.389327 -9.037386
15.12522 7.16086 14.50397 3.924121 6.754662 5.444154
16.56489 13.96714 14.61274 -2.480698 10.008076 -6.478578
14.38471 7.19917 6.86801 0.677592 -7.327901 5.168198
16.68799 7.30115 14.61289 -35.324552 -50.350371 -39.858787
14.44445 13.83886 6.68844 -8.183525 12.468354 7.799552
13.18435 6.98076 7.04657 -12.205822 2.902658 -2.926354
15.20318 14.08815 14.59236 5.870055 -4.717845 6.687876
16.47699 14.75775 7.57713 4.468175 7.905585 7.812081
14.43548 6.46961 13.73716 -0.145318 -6.326406 -7.428997
12.78880 14.48851 13.66696 0.667619 5.777483 -10.691734
15.19132 6.20349 7.96648 3.810267 2.681799 -4.905073
13.13751 6.30211 13.53478 -4.163587 5.401490 8.091650
15.25509 14.81438 7.71292 -8.016080 2.489027 2.769349
16.64495 6.28041 7.85333 -6.641851 -4.322413 4.925424
14.82580 14.82704 13.69191 -8.725421 3.518479 -4.577704
13.08705 14.63390 8.17700 58.311721 1.798557 49.495025
15.18596 5.77909 12.52793 0.653896 0.566556 4.591716
16.53355 15.44456 12.65584 -21.410812 8.427268 -26.867450
14.52184 5.71548 8.96905 -6.231957 -1.726199 3.073305
16.55619 5.76464 12.54218 -10.824867 -0.837348 14.868980
14.83760 15.54656 9.07165 -18.292773 -13.151544 -57.213358
13.04075 5.69670 9.02655 0.540694 1.013862 -3.302996
15.23707 15.34132 12.49167 6.485901 -10.376780 -6.963689
16.53585 15.73049 9.98115 6.557499 0.346020 3.417280
14.52826 5.48256 11.43173 -6.523295 -0.888459 -3.361220
13.18577 13.89531 11.03536 1.086314 -0.112696 0.219402
15.06338 5.45202 10.18142 8.391535 -0.777002 0.552091
13.04630 5.47819 11.35308 0.883562 0.364404 4.733868
15.13216 15.71865 10.02441 15.249785 6.995898 47.758428
16.69679 5.44987 10.16599 -8.916408 -2.063925 -2.771270
14.42183 15.57208 11.22768 -1.535702 -3.637576 0.796434
8.57748 19.48833 8.55301 -1.173563 9.507912 -11.370286
10.50111 20.20132 10.46211 4.302513 9.921750 -7.317801
8.02891 18.90147 10.56733 -3.264289 1.460599 6.828094
5.32529 16.57503 19.82912 7.402777 8.195741 -1.724939
0.97433 15.46756 13.49752 345.557270 328.235695 19.839787
5.82048 16.77228 12.93814 2.560881 6.105729 -3.493591
1.54213 18.89670 8.43811 -0.790345 -0.173579 -1.355030
4.02592 19.40504 6.43192 11.121148 -5.558997 0.769958
3.20911 19.68904 13.22086 -0.381265 -0.907946 0.628307
16.56402 22.37580 15.44962 1.337836 2.438362 3.164593
4.01497 19.02948 10.59995 1.290514 -0.889200 -2.010894
10.99654 17.82554 13.25557 -4.774786 5.463178 -19.335557
10.73514 17.87984 9.90131 3.622642 -0.661045 2.139481
1.69640 18.64071 11.61888 -2.887841 -1.734041 -0.442813
8.98489 16.99869 8.44073 -3.028174 -0.045934 -3.043250
6.02963 16.71207 8.31637 2.241521 9.244459 -1.365408
11.13047 18.47981 7.28410 -7.042003 5.264116 1.221563
13.09736 17.65003 7.59563 7.705626 -5.202349 -1.460701
6.55667 16.27616 15.32739 2.204969 1.031318 4.502377
13.64193 19.67524 11.08608 -1.581583 4.096377 3.250500
11.53434 17.31028 15.03152 -12.977578 113.210010 -226.704505
14.09995 16.41053 12.90882 -15.658189 15.994624 6.503712
10.10351 21.09954 19.16130 -1.218939 2.224158 1.026633
14.11464 17.87231 10.05513 -13.216519 7.183003 5.773757
-----------------------------------------------------------------------------------
total drift: -7.235389 30.705968 -2.005320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -3192.0290654837 eV
energy without entropy= -3191.9377241079 energy(sigma->0) = -3191.99861836
d Force =-0.8611005E+03[-0.543E+04, 0.371E+04] d Energy = 0.1673921E+04-0.254E+04
d Force = 0.1701668E+05[-0.626E+04, 0.403E+05] d Ewald = 0.9853121E+04 0.716E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Quasi-Newton relaxation of ions (Broydens 2nd method)
g(Force) = 0.155E+06 g(Stress)= 0.000E+00
retain information from N= 3 steps
eigenvalues of (default step * inverse Hessian matrix)
average eigenvalue of G= 0.1816
eigenvalue spectrum of G is 0.0000 0.2723 0.2723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1562
total energy-change (2. order) : 0.1093656E+04 (-0.4189305E+04)
number of electron 1167.9999988 magnetization
augmentation part 148.5113610 magnetization
free energy = -0.209118140178E+04 energy without entropy= -0.209120601835E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 2194
total energy-change (2. order) : 0.8928722E+01 (-0.2349467E+04)
number of electron 1167.9999926 magnetization
augmentation part 128.1161106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
0.4994
free energy = -0.208225267937E+04 energy without entropy= -0.208224886980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 2116
total energy-change (2. order) : 0.1275347E+04 (-0.1013252E+04)
number of electron 1167.9999931 magnetization
augmentation part 164.8558347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
0.6516 0.5576
free energy = -0.806905337405E+03 energy without entropy= -0.806918430799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 2303
total energy-change (2. order) :-0.5894857E+03 (-0.1056061E+04)
number of electron 1167.9999956 magnetization
augmentation part 101.3730686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
0.6853 0.6853 0.4740
free energy = -0.139639106904E+04 energy without entropy= -0.139636193162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 2386
total energy-change (2. order) :-0.3898610E+03 (-0.2560952E+04)
number of electron 1167.9999991 magnetization
augmentation part 179.9420131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4889
0.7337 0.7337 0.4479 0.0402
free energy = -0.178625208640E+04 energy without entropy= -0.178621449452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.9988133E+02 (-0.4511810E+03)
number of electron 1167.9999971 magnetization
augmentation part 173.3598221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4028
0.7401 0.7401 0.4473 0.0658 0.0206
free energy = -0.188613341548E+04 energy without entropy= -0.188610361553E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.4322643E+01 (-0.5332293E+02)
number of electron 1167.9999957 magnetization
augmentation part 170.0305128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3355
0.7400 0.7400 0.4470 0.0656 0.0134 0.0069
free energy = -0.189045605845E+04 energy without entropy= -0.189052406117E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 2188
total energy-change (2. order) :-0.2768983E+01 (-0.8823008E+01)
number of electron 1167.9999956 magnetization
augmentation part 168.9066698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
0.7402 0.7402 0.4470 0.0657 0.0240 0.0081 0.0081
free energy = -0.189322504175E+04 energy without entropy= -0.189324409323E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) : 0.2574003E+01 (-0.5725718E+00)
number of electron 1167.9999956 magnetization
augmentation part 168.8944429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2645
0.7404 0.7404 0.4469 0.0657 0.0468 0.0323 0.0323 0.0115
free energy = -0.189065103864E+04 energy without entropy= -0.189067753105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) : 0.1072295E+00 (-0.1168318E+00)
number of electron 1167.9999956 magnetization
augmentation part 168.5198048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2375
0.7405 0.7405 0.4469 0.0656 0.0526 0.0366 0.0366 0.0103 0.0080
free energy = -0.189054380917E+04 energy without entropy= -0.189049938601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) : 0.4014370E+00 (-0.8622110E-02)
number of electron 1167.9999956 magnetization
augmentation part 168.5127642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2266
0.7404 0.7404 0.4469 0.0790 0.0625 0.0625 0.0662 0.0274 0.0274 0.0127
free energy = -0.189014237216E+04 energy without entropy= -0.189009953834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) : 0.2002395E+01 (-0.7285517E-01)
number of electron 1167.9999964 magnetization
augmentation part 168.3135621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2293
0.7407 0.7407 0.4470 0.1103 0.1103 0.0991 0.0991 0.0819 0.0617 0.0191
0.0129
free energy = -0.188813997676E+04 energy without entropy= -0.188803598146E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.1659554E+02 (-0.6923154E+01)
number of electron 1167.9999971 magnetization
augmentation part 168.1611602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2479
0.7439 0.7439 0.4481 0.1807 0.1796 0.1796 0.1418 0.1418 0.1210 0.0631
0.0129 0.0190
free energy = -0.187154443656E+04 energy without entropy= -0.187152659962E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.6450126E+02 (-0.2966244E+01)
number of electron 1167.9999924 magnetization
augmentation part 168.3645672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2814
0.7408 0.7408 0.4468 0.3085 0.3085 0.2657 0.2047 0.2047 0.1716 0.1716
0.0631 0.0129 0.0190
free energy = -0.180704317512E+04 energy without entropy= -0.180706926849E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) :-0.1618134E+03 (-0.4499504E+01)
number of electron 1167.9999946 magnetization
augmentation part 168.5670112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3212
0.7564 0.7564 0.4988 0.4988 0.3132 0.4541 0.2632 0.2632 0.2221 0.2221
0.1534 0.0631 0.0129 0.0190
free energy = -0.196885655835E+04 energy without entropy= -0.196889302170E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 2092
total energy-change (2. order) :-0.3699255E+03 (-0.9834453E+02)
number of electron 1167.9999898 magnetization
augmentation part 167.4032167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3087
0.7657 0.7657 0.5274 0.5274 0.3168 0.4542 0.2649 0.2649 0.2055 0.2055
0.1310 0.0631 0.1065 0.0129 0.0190
free energy = -0.233878202754E+04 energy without entropy= -0.233865707295E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.8721974E+02 (-0.6951388E+03)
number of electron 1167.9999966 magnetization
augmentation part 167.7914896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3011
0.7675 0.7675 0.5565 0.5565 0.3196 0.4553 0.2731 0.2731 0.1961 0.1961
0.1372 0.1119 0.1119 0.0631 0.0129 0.0190
free energy = -0.225156228753E+04 energy without entropy= -0.225152144099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 2162
total energy-change (2. order) :-0.6641940E+03 (-0.3541831E+03)
number of electron 1167.9999901 magnetization
augmentation part 167.1624529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2918
0.7632 0.7632 0.5536 0.5536 0.3201 0.4560 0.2595 0.2595 0.2174 0.2174
0.1519 0.1491 0.1491 0.0631 0.0129 0.0190 0.0511
free energy = -0.291575631886E+04 energy without entropy= -0.291576157200E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 1879
total energy-change (2. order) : 0.1171796E+03 (-0.7992756E+02)
number of electron 1167.9999905 magnetization
augmentation part 166.7429475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3271
0.6703 0.6703 0.7708 0.7708 0.3215 0.3683 0.3683 0.4509 0.2293 0.2330
0.2330 0.2434 0.2434 0.1591 0.0631 0.0129 0.0190 0.0604
free energy = -0.279857670706E+04 energy without entropy= -0.279860185793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 2060
total energy-change (2. order) :-0.1131502E+04 (-0.8722458E+02)
number of electron 1167.9999844 magnetization
augmentation part 165.2639130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3108
0.6742 0.6742 0.7731 0.7731 0.3219 0.4509 0.3707 0.3707 0.2236 0.2331
0.2331 0.2419 0.2419 0.1591 0.0631 0.0129 0.0190 0.0603 0.0084
free energy = -0.393007869906E+04 energy without entropy= -0.393013572970E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 21) ---------------------------------------
eigenvalue-minimisations : 1900
total energy-change (2. order) :-0.1133274E+03 (-0.5088301E+02)
number of electron 1167.9999877 magnetization
augmentation part 165.3535324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2972
0.6914 0.6914 0.7991 0.7991 0.3248 0.4615 0.3536 0.3536 0.2261 0.2261
0.2341 0.1640 0.1230 0.1309 0.1309 0.0631 0.0874 0.0129 0.0190 0.0516
free energy = -0.404340611371E+04 energy without entropy= -0.404344588730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 22) ---------------------------------------
eigenvalue-minimisations : 2228
total energy-change (2. order) :-0.1287854E+04 (-0.6568594E+02)
number of electron 1167.9999920 magnetization
augmentation part 167.6053087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2997
0.6931 0.6931 0.7991 0.7991 0.3255 0.4609 0.3589 0.3589 0.2297 0.2297
0.2325 0.2325 0.2234 0.2234 0.1588 0.0852 0.0129 0.0190 0.0631 0.0626
0.0323
free energy = -0.533125973033E+04 energy without entropy= -0.533123159175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 23) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.1330901E+01 (-0.8878232E+02)
number of electron 1167.9999879 magnetization
augmentation part 164.0553595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2877
0.6931 0.6931 0.7997 0.7997 0.3256 0.4607 0.3602 0.3602 0.2357 0.2357
0.2324 0.2324 0.2200 0.2200 0.1583 0.0833 0.0129 0.0190 0.0631 0.0618
0.0315 0.0315
free energy = -0.533259063142E+04 energy without entropy= -0.533254802650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 24) ---------------------------------------
eigenvalue-minimisations : 1852
total energy-change (2. order) : 0.5611887E+01 (-0.1338768E+02)
number of electron 1167.9999884 magnetization
augmentation part 165.3736242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2811
0.8023 0.8023 0.6829 0.6829 0.4727 0.3257 0.3529 0.3529 0.2424 0.2424
0.2314 0.2314 0.2198 0.2198 0.1586 0.0807 0.0856 0.0856 0.0129 0.0190
0.0631 0.0631 0.0343
free energy = -0.532697874440E+04 energy without entropy= -0.532704092183E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 25) ---------------------------------------
eigenvalue-minimisations : 1786
total energy-change (2. order) :-0.1295391E+02 (-0.1542722E+02)
number of electron 1167.9999877 magnetization
augmentation part 163.8735527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2727
0.8122 0.8122 0.6756 0.6756 0.4748 0.3258 0.3526 0.3526 0.2630 0.2630
0.2311 0.2311 0.2144 0.2144 0.1576 0.0803 0.0928 0.0928 0.0129 0.0190
0.0631 0.0628 0.0329 0.0329
free energy = -0.533993265064E+04 energy without entropy= -0.534001080563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 26) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.7707645E+02 (-0.5657988E+01)
number of electron 1167.9999920 magnetization
augmentation part 164.7312968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2646
0.8123 0.8123 0.6720 0.6720 0.4746 0.3259 0.3518 0.3518 0.2802 0.2802
0.2286 0.2286 0.2176 0.1766 0.1406 0.1120 0.1120 0.0799 0.0631 0.0623
0.0129 0.0190 0.0477 0.0477 0.0344
free energy = -0.526285619925E+04 energy without entropy= -0.526276055058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 27) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.7150022E+02 (-0.1036150E+01)
number of electron 1167.9999902 magnetization
augmentation part 164.0244228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2750
0.8099 0.8099 0.6634 0.6634 0.4738 0.3264 0.3654 0.3654 0.3504 0.3504
0.2292 0.2292 0.2288 0.2288 0.2171 0.2171 0.1591 0.0794 0.0650 0.0650
0.0129 0.0190 0.0631 0.0655 0.0589 0.0346
free energy = -0.519135598401E+04 energy without entropy= -0.519138019685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 28) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.2165554E+03 (-0.2213993E+01)
number of electron 1167.9999882 magnetization
augmentation part 168.4688254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2750
0.8084 0.8084 0.6397 0.6397 0.4453 0.4453 0.4742 0.3267 0.3440 0.3440
0.2581 0.2581 0.2334 0.2334 0.2142 0.2031 0.1553 0.1251 0.0793 0.0664
0.0664 0.0129 0.0190 0.0631 0.0673 0.0598 0.0346
free energy = -0.540791140908E+04 energy without entropy= -0.540795553876E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 29) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.2731694E+03 (-0.2860845E+02)
number of electron 1167.9999957 magnetization
augmentation part 166.7523194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2958
0.8936 0.8936 0.7160 0.7160 0.6037 0.3273 0.3874 0.3874 0.3610 0.3610
0.3541 0.2767 0.2652 0.2652 0.2398 0.2398 0.1832 0.1832 0.1606 0.0793
0.0129 0.0190 0.0663 0.0663 0.0631 0.0665 0.0595 0.0346
free energy = -0.568108081934E+04 energy without entropy= -0.568093163322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 30) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.1477048E+03 (-0.6321968E+02)
number of electron 1167.9999858 magnetization
augmentation part 169.7441327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2866
0.9008 0.9008 0.7159 0.7159 0.5791 0.3273 0.3886 0.3886 0.3609 0.3609
0.3515 0.2799 0.2647 0.2647 0.2432 0.2432 0.1801 0.1801 0.1606 0.0793
0.0663 0.0663 0.0129 0.0190 0.0631 0.0665 0.0595 0.0369 0.0346
free energy = -0.582878557374E+04 energy without entropy= -0.582875377850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 31) ---------------------------------------
eigenvalue-minimisations : 1796
total energy-change (2. order) :-0.6924650E+02 (-0.2556898E+02)
number of electron 1167.9999884 magnetization
augmentation part 169.8182263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2805
0.9010 0.9010 0.7135 0.7135 0.5812 0.3273 0.3821 0.3821 0.3569 0.3569
0.3606 0.2755 0.2574 0.2574 0.2454 0.2454 0.1764 0.1764 0.1607 0.0793
0.0876 0.0876 0.0663 0.0663 0.0129 0.0190 0.0631 0.0665 0.0595 0.0346
free energy = -0.589803206933E+04 energy without entropy= -0.589815474806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 32) ---------------------------------------
eigenvalue-minimisations : 2236
total energy-change (2. order) :-0.4578057E+04 (-0.2636534E+04)
number of electron 1167.9710896 magnetization
augmentation part 172.1457713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2713
0.9010 0.9010 0.7132 0.7132 0.5789 0.3273 0.3816 0.3816 0.3570 0.3570
0.3615 0.2754 0.2575 0.2575 0.2454 0.2454 0.1762 0.1762 0.1607 0.0793
0.0875 0.0875 0.0663 0.0663 0.0190 0.0129 0.0631 0.0665 0.0595 0.0005
0.0346
free energy = -0.104760889046E+05 energy without entropy= -0.104761112613E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 33) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) : 0.4989492E+04 (-0.1129682E+04)
number of electron 1168.0099293 magnetization
augmentation part 169.8562145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2755
0.9083 0.9083 0.7260 0.7260 0.5506 0.3273 0.3972 0.3972 0.3525 0.3525
0.3724 0.2999 0.2999 0.2419 0.2419 0.2499 0.2499 0.1686 0.1686 0.1600
0.0793 0.1237 0.1237 0.0663 0.0663 0.0129 0.0190 0.0631 0.0665 0.0595
0.0346 0.0021
free energy = -0.548659679015E+04 energy without entropy= -0.548663349277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 34) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.1284748E+04 (-0.1593539E+03)
number of electron 1168.0381840 magnetization
augmentation part 175.0294333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2756
0.9143 0.9143 0.7341 0.7341 0.5766 0.3273 0.4097 0.4097 0.3482 0.3482
0.3639 0.2158 0.2158 0.2760 0.2760 0.2705 0.2376 0.2376 0.2163 0.2163
0.1605 0.0793 0.1119 0.1119 0.0663 0.0663 0.0129 0.0190 0.0631 0.0665
0.0595 0.0346 0.0021
free energy = -0.677134507906E+04 energy without entropy= -0.677124123804E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 35) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4838475E+03 (-0.4828645E+02)
number of electron 1167.9935794 magnetization
augmentation part 170.0926327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2800
0.9098 0.9098 0.7458 0.7458 0.6408 0.3273 0.4275 0.4275 0.3778 0.3527
0.3527 0.2846 0.2846 0.2749 0.2500 0.2500 0.2392 0.2392 0.2148 0.2148
0.1651 0.1585 0.0793 0.1281 0.1281 0.0663 0.0663 0.0129 0.0190 0.0631
0.0665 0.0595 0.0021 0.0346
free energy = -0.725519259152E+04 energy without entropy= -0.725518224182E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 36) ---------------------------------------
eigenvalue-minimisations : 2084
total energy-change (2. order) : 0.7759037E+03 (-0.6175000E+02)
number of electron 1168.0197645 magnetization
augmentation part 169.6282926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2712
0.9263 0.9263 0.7143 0.7143 0.6584 0.3272 0.3739 0.3739 0.3894 0.3235
0.3235 0.2396 0.2396 0.1985 0.2418 0.2418 0.2661 0.2308 0.2308 0.2373
0.2373 0.1888 0.1601 0.0793 0.1294 0.1294 0.0663 0.0663 0.0129 0.0190
0.0631 0.0665 0.0595 0.0021 0.0346
free energy = -0.647928891693E+04 energy without entropy= -0.647939073553E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 37) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.3622188E+03 (-0.3412361E+02)
number of electron 1167.9866962 magnetization
augmentation part 168.9436366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3024
0.8975 0.8975 0.9707 0.9707 0.5356 0.5817 0.5817 0.3273 0.4399 0.3869
0.3869 0.3125 0.3125 0.2763 0.2763 0.2595 0.2595 0.2515 0.2515 0.2291
0.2291 0.1860 0.1860 0.1604 0.0793 0.1256 0.1256 0.0663 0.0663 0.0129
0.0190 0.0631 0.0665 0.0595 0.0346 0.0021
free energy = -0.684150775388E+04 energy without entropy= -0.684161467682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 38) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) :-0.1804134E+04 (-0.1342017E+03)
number of electron 1167.9918506 magnetization
augmentation part 172.0855486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3176
1.2713 1.2713 0.8769 0.8769 0.5480 0.5449 0.5449 0.3273 0.4354 0.3807
0.3807 0.3117 0.3117 0.3131 0.3131 0.3066 0.3066 0.2400 0.2400 0.2399
0.2399 0.2306 0.1802 0.1802 0.1604 0.0793 0.1256 0.1256 0.0663 0.0663
0.0129 0.0190 0.0631 0.0665 0.0595 0.0346 0.0021
free energy = -0.864564166511E+04 energy without entropy= -0.864570979343E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 39) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) :-0.3151058E+04 (-0.8319687E+03)
number of electron 1173.3675031 magnetization
augmentation part 159.9120634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3309
1.6951 1.1837 0.8719 0.8719 0.5636 0.5350 0.5350 0.3273 0.3819 0.3819
0.4208 0.4208 0.4251 0.3126 0.3126 0.3017 0.3017 0.2505 0.2505 0.2364
0.2364 0.2566 0.2566 0.1808 0.1808 0.1604 0.0793 0.1257 0.1257 0.0663
0.0663 0.0129 0.0190 0.0631 0.0665 0.0595 0.0346 0.0021
free energy = -0.117966992720E+05 energy without entropy= -0.117966951630E+05
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 40) ---------------------------------------
eigenvalue-minimisations : 1922
total energy-change (2. order) :-0.4475773E+07 (-0.4332572E+07)
number of electron 1173.4896719 magnetization
augmentation part 163.0989467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3243
1.7866 1.1449 0.8715 0.8715 0.5642 0.5341 0.5341 0.3273 0.3824 0.3824
0.4283 0.4218 0.4218 0.3127 0.3127 0.3016 0.3016 0.2503 0.2503 0.2364
0.2364 0.2562 0.2562 0.1809 0.1809 0.1604 0.0793 0.1257 0.1257 0.0663
0.0663 0.0631 0.0665 0.0595 0.0129 0.0190 0.0021 0.0346 0.0202
free energy = -0.448756937804E+07 energy without entropy= -0.448756932307E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 41) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) : 0.3891294E+07 (-0.6807480E+05)
number of electron 1118.5453219 magnetization
augmentation part 159.6467541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3198
1.7201 1.1741 0.8756 0.8756 0.5650 0.5337 0.5337 0.3273 0.4440 0.4440
0.3827 0.3827 0.3133 0.3133 0.4119 0.2981 0.2981 0.2510 0.2510 0.2565
0.2565 0.2364 0.2364 0.1808 0.1808 0.1604 0.0793 0.1257 0.1257 0.0663
0.0663 0.0129 0.0190 0.0631 0.0665 0.0595 0.0840 0.0840 0.0346 0.0021
free energy = -0.596275207848E+06 energy without entropy= -0.596275199023E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 42) ---------------------------------------
eigenvalue-minimisations : 1690
total energy-change (2. order) : 0.3136921E+06 (-0.1227516E+05)
number of electron 1055.1671628 magnetization
augmentation part 173.6149745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3121
1.7202 1.1745 0.8755 0.8755 0.5650 0.5335 0.5335 0.3273 0.4437 0.4437
0.3827 0.3827 0.4125 0.3133 0.3133 0.2981 0.2981 0.2564 0.2564 0.2510
0.2510 0.2364 0.2364 0.1808 0.1808 0.1604 0.0793 0.1257 0.1257 0.0663
0.0663 0.0838 0.0838 0.0190 0.0129 0.0631 0.0665 0.0595 0.0346 0.0021
0.0052
free energy = -0.282583070543E+06 energy without entropy= -0.282583035028E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 43) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) :-0.4493907E+06 (-0.1157538E+05)
number of electron 863.2980471 magnetization
augmentation part 177.5814105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3051
1.7192 1.1771 0.8752 0.8752 0.5649 0.5334 0.5334 0.3273 0.4438 0.4438
0.3827 0.3827 0.3133 0.3133 0.4146 0.2982 0.2982 0.2509 0.2509 0.2565
0.2565 0.2364 0.2364 0.1809 0.1809 0.1604 0.0793 0.1257 0.1257 0.0663
0.0663 0.0843 0.0843 0.0631 0.0665 0.0595 0.0129 0.0190 0.0346 0.0035
0.0021 0.0165
free energy = -0.731973816852E+06 energy without entropy= -0.731973866928E+06
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 44) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.6517435E+09 (-0.5116016E+08)
number of electron 822.7709022 magnetization
augmentation part 201.2063670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2982
1.6975 1.1782 0.8756 0.8756 0.5649 0.5336 0.5336 0.3273 0.3831 0.3831
0.4378 0.4378 0.3135 0.3135 0.4120 0.2988 0.2988 0.2505 0.2505 0.2365
0.2365 0.2564 0.2564 0.1807 0.1807 0.1604 0.0793 0.1257 0.1257 0.0663
0.0663 0.0868 0.0868 0.0631 0.0665 0.0595 0.0129 0.0190 0.0104 0.0104
0.0021 0.0346 0.0339
free energy = -0.652475433481E+09 energy without entropy= -0.652475433509E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 45) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.2845085E+09 (-0.2240312E+05)
number of electron 786.5920721 magnetization
augmentation part 191.7321434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2917
1.6968 1.1789 0.8760 0.8760 0.5649 0.5337 0.5337 0.3273 0.4376 0.4376
0.3831 0.3831 0.3135 0.3135 0.4117 0.2988 0.2988 0.2505 0.2505 0.2365
0.2365 0.2563 0.2563 0.1807 0.1807 0.1604 0.0793 0.1257 0.1257 0.0663
0.0663 0.0849 0.0849 0.0631 0.0665 0.0595 0.0129 0.0190 0.0126 0.0126
0.0068 0.0021 0.0372 0.0346
free energy = -0.367966936112E+09 energy without entropy= -0.367966936075E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 46) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.1016610E+09 (-0.1155999E+09)
number of electron 768.3103913 magnetization
augmentation part 172.9112139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2386
1.0601 1.0601 1.0578 0.6186 0.6186 0.3735 0.3735 0.3780 0.3780 0.2752
0.2752 0.2767 0.2767 0.2775 0.2280 0.2280 0.2033 0.2033 0.1483 0.1483
0.1363 0.1363 0.0810 0.1143 0.1143 0.1024 0.0732 0.0392 0.0392 0.0501
0.0501 0.0156 0.0156 0.0094 0.0094 0.0447 0.0124 0.0205 0.0205 0.0021
free energy = -0.266305930123E+09 energy without entropy= -0.266305930137E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 47) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.2616924E+09 (-0.5726597E+05)
number of electron 874.8750805 magnetization
augmentation part 278.1699480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
1.0591 1.0591 0.9987 0.6137 0.6137 0.3706 0.3706 0.3773 0.3773 0.2796
0.2796 0.2767 0.2767 0.2915 0.2125 0.2125 0.2117 0.2117 0.1464 0.1464
0.1380 0.1380 0.1410 0.0809 0.1109 0.1045 0.0553 0.0553 0.0429 0.0429
0.0261 0.0261 0.0186 0.0186 0.0079 0.0113 0.0118 0.0021 0.0185 0.0407
0.0377
free energy = -0.461352133189E+07 energy without entropy= -0.461352125222E+07
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 48) ---------------------------------------
eigenvalue-minimisations : 1466
total energy-change (2. order) :-0.9935393E+08 (-0.1018744E+09)
number of electron 746.7936107 magnetization
augmentation part 257.5240642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2277
1.0634 1.0634 0.9994 0.6121 0.6121 0.3698 0.3698 0.3773 0.3773 0.2785
0.2785 0.2769 0.2769 0.2874 0.2235 0.2235 0.2060 0.2060 0.1466 0.1466
0.1370 0.1370 0.0812 0.1177 0.1177 0.1032 0.0276 0.0276 0.0432 0.0432
0.0616 0.0522 0.0522 0.0207 0.0207 0.0084 0.0456 0.0021 0.0112 0.0119
0.0186 0.0291
free energy = -0.103967449642E+09 energy without entropy= -0.103967449635E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 49) ---------------------------------------
eigenvalue-minimisations : 1634
total energy-change (2. order) :-0.2599550E+09 (-0.3465088E+09)
number of electron 746.6904446 magnetization
augmentation part 266.6437786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2245
1.0603 1.0603 1.0000 0.6255 0.6255 0.3724 0.3724 0.3760 0.3760 0.2753
0.2753 0.2775 0.2775 0.2894 0.2300 0.2300 0.2030 0.2030 0.1488 0.1488
0.1401 0.1401 0.0826 0.0549 0.1166 0.1166 0.1039 0.0371 0.0371 0.0470
0.0470 0.0520 0.0520 0.0625 0.0457 0.0071 0.0071 0.0084 0.0084 0.0260
0.0191 0.0121 0.0021
free energy = -0.363922472954E+09 energy without entropy= -0.363922472916E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 50) ---------------------------------------
eigenvalue-minimisations : 1826
total energy-change (2. order) :-0.3009424E+10 (-0.4817448E+09)
number of electron 709.5452910 magnetization
augmentation part 257.1387190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2201
1.0610 1.0610 1.0045 0.6258 0.6258 0.3724 0.3724 0.3759 0.3759 0.2747
0.2747 0.2775 0.2775 0.2878 0.2311 0.2311 0.2024 0.2024 0.1493 0.1493
0.1406 0.1406 0.0825 0.1141 0.1141 0.1046 0.0517 0.0626 0.0523 0.0523
0.0415 0.0415 0.0317 0.0317 0.0180 0.0180 0.0080 0.0470 0.0283 0.0283
0.0106 0.0137 0.0182 0.0021
free energy = -0.337334650271E+10 energy without entropy= -0.337334650273E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 51) ---------------------------------------
eigenvalue-minimisations : 1786
total energy-change (2. order) : 0.3203466E+10 (-0.1389264E+07)
number of electron 729.7068308 magnetization
augmentation part 256.5077528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2388
2.3775 1.1579 0.6836 0.6836 0.6340 0.3710 0.3710 0.3660 0.3660 0.3106
0.3106 0.1473 0.1473 0.1774 0.1774 0.1876 0.1744 0.0910 0.0910 0.0633
0.0765 0.0765 0.0753 0.0653 0.0485 0.0352 0.0352 0.0272 0.0272 0.0327
0.0327 0.0339 0.0154 0.0154 0.0088 0.0020 0.0126 0.0126 0.0112 0.0200
free energy = -0.169880703908E+09 energy without entropy= -0.169880703926E+09
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 52) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) :-0.1624239E+10 (-0.3331416E+09)
number of electron 713.8055393 magnetization
augmentation part 229.4339515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2345
2.3777 1.1710 0.6843 0.6843 0.6386 0.3749 0.3749 0.3670 0.3670 0.3001
0.3001 0.1425 0.1425 0.1826 0.1826 0.1870 0.1751 0.0946 0.0946 0.0658
0.0867 0.0757 0.0757 0.0630 0.0352 0.0352 0.0285 0.0285 0.0388 0.0388
0.0407 0.0294 0.0294 0.0154 0.0154 0.0082 0.0231 0.0126 0.0126 0.0118
0.0020
free energy = -0.179411930202E+10 energy without entropy= -0.179411930197E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 53) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) :-0.2015083E+10 (-0.5477043E+07)
number of electron 658.9242009 magnetization
augmentation part 196.8407003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2298
2.3778 1.1710 0.6844 0.6844 0.6308 0.3767 0.3767 0.3713 0.3713 0.2994
0.2994 0.2003 0.1854 0.1854 0.1453 0.1453 0.1563 0.0923 0.0923 0.0661
0.0887 0.0763 0.0763 0.0576 0.0576 0.0405 0.0405 0.0271 0.0271 0.0357
0.0357 0.0238 0.0238 0.0086 0.0146 0.0146 0.0262 0.0191 0.0191 0.0126
0.0126 0.0020
free energy = -0.380920220889E+10 energy without entropy= -0.380920220890E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 54) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2334112E+09 (-0.5669123E+09)
number of electron 687.2843288 magnetization
augmentation part 194.2785365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2266
2.3855 1.1721 0.6875 0.6875 0.6441 0.3783 0.3783 0.3734 0.3734 0.2755
0.2755 0.2056 0.1945 0.1945 0.1381 0.1381 0.1548 0.1004 0.1004 0.1110
0.0667 0.0757 0.0757 0.0608 0.0608 0.0406 0.0406 0.0303 0.0303 0.0326
0.0326 0.0364 0.0364 0.0331 0.0331 0.0135 0.0135 0.0242 0.0127 0.0127
0.0063 0.0058 0.0020
free energy = -0.357579098640E+10 energy without entropy= -0.357579098641E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 55) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.3913652E+10 (-0.4064446E+08)
number of electron 637.9285420 magnetization
augmentation part 147.5910021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2218
2.3855 1.1718 0.6873 0.6873 0.6425 0.3783 0.3783 0.3738 0.3738 0.2764
0.2764 0.1925 0.1925 0.2011 0.1385 0.1385 0.1621 0.1005 0.1005 0.1092
0.0672 0.0736 0.0736 0.0574 0.0574 0.0440 0.0440 0.0300 0.0300 0.0404
0.0404 0.0359 0.0359 0.0314 0.0314 0.0151 0.0151 0.0238 0.0078 0.0128
0.0128 0.0061 0.0061 0.0020
free energy = -0.748944277002E+10 energy without entropy= -0.748944277002E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 56) ---------------------------------------
eigenvalue-minimisations : 2372
total energy-change (2. order) :-0.4717009E+10 (-0.2218625E+10)
number of electron 893.8811332 magnetization
augmentation part 125.0576602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1751
2.1129 1.0800 0.5264 0.5264 0.3213 0.2681 0.2681 0.1811 0.1811 0.1865
0.1459 0.1459 0.0729 0.0946 0.0946 0.0852 0.0852 0.0442 0.0526 0.0526
0.0436 0.0436 0.0498 0.0457 0.0457 0.0192 0.0202 0.0202 0.0258 0.0258
0.0223 0.0223 0.0249 0.0249 0.0093 0.0149 0.0110 0.0060 0.0021 0.0015
free energy = -0.122064520537E+11 energy without entropy= -0.122064520537E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 57) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.7077623E+10 (-0.2421164E+07)
number of electron 733.1719282 magnetization
augmentation part 201.8397140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1737
2.1130 1.1317 0.5354 0.5354 0.2972 0.2653 0.2653 0.1807 0.1807 0.1798
0.1660 0.1660 0.0850 0.0850 0.0918 0.0918 0.0744 0.0562 0.0562 0.0454
0.0557 0.0557 0.0433 0.0433 0.0355 0.0355 0.0205 0.0205 0.0262 0.0262
0.0326 0.0180 0.0180 0.0101 0.0261 0.0179 0.0179 0.0063 0.0063 0.0028
0.0021
free energy = -0.512882892145E+10 energy without entropy= -0.512882892147E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 58) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.2832081E+11 (-0.5193963E+09)
number of electron 568.2236416 magnetization
augmentation part 173.6258621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1697
2.1131 1.1235 0.5362 0.5362 0.2953 0.2674 0.2674 0.1804 0.1804 0.1694
0.1694 0.1629 0.0872 0.0872 0.0925 0.0925 0.0756 0.0562 0.0562 0.0546
0.0546 0.0443 0.0431 0.0431 0.0347 0.0347 0.0337 0.0219 0.0219 0.0257
0.0257 0.0276 0.0192 0.0192 0.0172 0.0172 0.0100 0.0100 0.0062 0.0062
0.0038 0.0021
free energy = -0.334496360660E+11 energy without entropy= -0.334496360660E+11
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 59) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.2354255E+11 (-0.2111230E+06)
number of electron 589.1622776 magnetization
augmentation part 207.0101436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1671
2.1137 1.1231 0.5267 0.5267 0.3141 0.2698 0.2698 0.1804 0.1804 0.1775
0.1775 0.1461 0.0941 0.0941 0.0791 0.0887 0.0887 0.0584 0.0584 0.0497
0.0497 0.0398 0.0519 0.0519 0.0457 0.0457 0.0189 0.0260 0.0260 0.0234
0.0234 0.0162 0.0162 0.0175 0.0175 0.0101 0.0261 0.0211 0.0211 0.0066
0.0066 0.0021 0.0030
free energy = -0.990708232121E+10 energy without entropy= -0.990708232123E+10
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 60) ---------------------------------------
eigenvalue-minimisations : 1580
total energy-change (2. order) :-0.3117325E+10 (-0.6417616E+09)
number of electron 589.1622776 magnetization
augmentation part 207.0101436 magnetization
free energy = -0.130244077401E+11 energy without entropy= -0.130244077401E+11
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.1008
(the norm of the test charge is 1.0000)
1 -70.2442 2 -74.3449 3 -98.0060 4 -69.5293 5 -69.8580
6 -83.9221 7 -68.4922 8 -69.5816 9 -84.5728 10 -69.9503
11 -69.8545 12 -69.6111 13 -68.3817 14 -71.1459 15 -56.8126
16 -67.9119 17 -74.4052 18 -67.9686 19 -68.2208 20 -66.2033
21 -68.7443 22 -67.2589 23 -77.0340 24 -65.6697 25 -63.3518
26 -67.9542 27 -66.4618 28 -80.8894 29 -66.3836 30 -67.5442
31 -71.0712 32 -64.6216 33 -69.9117 34 -66.7545 35 -64.0392
36 -63.5192 37 -65.5990 38 -64.4244 39 -47.3271 40 -65.0003
41 -61.3264 42 -65.9166 43 -65.4681 44 -59.9921 45 -61.1065
46 -67.6110 47 -62.5634 48 -64.7318 49 -67.9717 50 -67.0778
51 -63.2874 52 -64.0147 53 -68.8792 54 -65.5561 55 -68.5691
56 -69.3274 57 -69.5826 58 -65.1132 59 -61.7555 60 -69.2111
61 -64.7817 62 -68.7974 63 -69.9736 64 -66.5727 65 -67.5112
66 -63.6986 67 -86.4370 68 -68.9295 69 -66.0544 70 -68.1688
71 -68.1349 72 -86.2072 73 -67.3160 74 -61.5697 75 -62.5760
76 -66.7683 77 -62.1898 78 -67.5008 79 -67.0299 80 -64.3743
81 -65.2066 82 -63.1186 83 -57.1975 84 -65.8401 85 -63.1221
86 -66.9419 87 -66.0832 88 -64.7596 89 -63.3722 90 -61.3446
91 -66.6814 92 -63.5636 93 -61.8850 94 -66.3024 95 -63.6034
96 -60.9405 97 -64.9580 98 -62.4960 99 -53.7906 100 -62.9680
101 -61.9096 102 -68.1694 103 -63.6445 104 -65.2989 105 -70.3061
106 -70.1207 107 -64.0346 108 -69.3129 109 -68.4098 110 -73.5743
111 -65.6034 112 -70.4540 113 -74.1713 114 -68.9547 115 -69.3394
116 -63.6832 117 -68.2147 118 -68.0440 119 -63.6785 120 -68.0157
121 -64.4848 122 -68.2573 123 -68.2590 124 -65.3444 125 -67.5883
126 -65.9146 127 -67.4636 128 -65.9836 129 -66.9882 130 -67.4000
131 -66.2489 132 -73.6951 133 -66.7486 134 -64.5480 135 -43.3353
136 -63.6272 137 -63.0045 138 -67.0577 139 -64.0131 140 63.8185
141 -65.6341 142 -63.4095 143 -64.8642 144 -64.0113 145 -65.8732
146 -66.1646 147 -64.5996 148 -70.8848 149 -65.8415 150 -61.5355
151 -68.9846 152 -62.9668 153 -61.9476 154 -65.7504 155 -63.4543
156 -65.6772 157 -68.1552 158 -67.9179 159 -69.3296 160 -70.6757
161 -69.4817 162 -74.9750 163 -63.3381 164 -71.4601 165 -67.2423
166 -71.0334 167 -69.7243 168 -64.1645 169 -69.2539 170 -67.9199
171 -66.7336 172 -67.2059 173 -67.8552 174 -69.5453 175 -67.8520
176 -65.8301 177 -67.9644 178 -66.9071 179 -59.3736 180 -66.4987
181 -68.9551 182 -68.4368 183 -65.1732 184 -62.2580 185 -66.5763
186 -64.8765 187 -65.4211 188 -65.2587 189 -66.4214 190 -67.2700
191 -64.8282 192 -64.6205 193 -66.9005 194 -66.3843 195 -62.4949
196 -62.8513 197 -69.0686 198 -64.5691 199 -64.4480 200 -66.1408
201 -64.3530 202 -68.3262 203 -68.6746 204 -66.6746 205 -66.7781
206 -63.5545 207 -68.9523 208 -65.3939 209 -71.9369 210 -75.5715
211 -70.5137 212 -80.9449 213 -73.6143 214 -66.1716 215 -80.0197
216 -79.3113 217 -72.3847 218 -80.5314 219 -79.9002 220-122.6994
221 -76.5833 222 -79.0964 223 -81.5716 224 -83.5975 225 -77.1784
226 -78.0315 227 -83.6597 228 -77.2223 229-123.8994 230 -88.8928
231 -80.7176 232 -77.8365
E-fermi : 1.5142 XC(G=0): -1.8910 alpha+bet : -2.4394
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 ********** 2.00000
3 ********** 2.00000
4 ********** 2.00000
5 ********** 2.00000
6 ********** 2.00000
7 ********** 2.00000
8 ********** 2.00000
9 ********** 2.00000
10 ********** 2.00000
11 ********** 2.00000
12 ********** 2.00000
13 ********** 2.00000
14 ********** 2.00000
15 ********** 2.00000
16 -8461.6693 2.00000
17 -4090.1461 2.00000
18 -2644.5184 2.00000
19 -1046.6620 2.00000
20 -886.1924 2.00000
21 -700.6490 2.00000
22 -489.0376 2.00000
23 -340.0278 2.00000
24 -312.3420 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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-0.008 0.005 0.000 -0.000 0.005 -0.001 -0.001 0.002
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 7549 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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