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 2024.12.21 23:05:24
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 1251 (LKU-53) GPU (test-2)
PREC = Normal
ENCUT = 400.000
IBRION = 2
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 = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 1251 (LKU-53) GPU (test-2)
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 0.040 0.086 0.995- 218 1.48 137 1.68 71 1.95 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.69 73 1.94
3 0.984 0.275 0.040- 217 1.48 229 1.62 138 1.65 71 1.89
4 0.311 0.240 0.295- 129 1.68 130 1.68 107 1.84 72 1.87
5 0.099 0.106 0.525- 131 1.64 132 1.65 134 1.67 73 1.93
6 0.281 0.105 0.785- 165 1.64 153 1.64 133 1.64 108 1.85
7 0.096 0.272 0.619- 134 1.65 136 1.65 142 1.65 194 1.69
8 0.270 0.269 0.699- 133 1.65 135 1.65 136 1.70 74 1.89
9 0.018 0.460 0.992- 221 1.48 138 1.75 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.89 90 1.94 77 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.93 82 1.94 75 1.94
12 0.245 0.553 0.219- 219 1.48 140 1.65 139 1.67 76 1.92
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.69 109 1.87 91 1.97
15 0.296 0.582 0.808- 143 1.73 110 1.91 79 1.94 80 1.98
16 0.081 0.773 0.003- 155 1.73 146 1.77 82 1.94 85 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.69 184 1.70 124 1.85
18 0.099 0.926 0.128- 236 1.49 146 1.68 149 1.78 70 1.97
19 0.241 0.932 0.271- 147 1.64 145 1.65 149 1.68 148 1.70
20 0.086 0.851 0.465- 152 1.65 151 1.68 150 1.70 111 1.86
21 0.258 0.759 0.862- 189 1.65 79 1.96 83 1.99 85 2.02
22 0.094 0.944 0.625- 132 1.66 152 1.67 213 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.66 154 1.68 84 1.88 83 1.94
24 0.403 0.123 0.915- 223 1.50 224 1.50 165 1.65 88 1.85
25 0.582 0.093 0.381- 158 1.66 156 1.68 180 1.71 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.68 112 1.84
27 0.568 0.237 0.250- 225 1.50 157 1.66 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.65 159 1.67 158 1.68
29 0.576 0.119 0.852- 161 1.65 187 1.67 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.64 162 1.68 172 1.69 74 1.93
31 0.572 0.255 0.725- 163 1.57 161 1.75 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.66 168 1.67 166 1.70 91 1.99
33 0.582 0.428 0.330- 202 1.65 171 1.66 167 1.67 86 1.91
34 0.407 0.576 0.118- 178 1.61 140 1.67 168 1.69 170 1.70
35 0.568 0.593 0.227- 170 1.65 167 1.68 169 1.69 89 2.16
36 0.446 0.400 0.461- 171 1.67 172 1.67 125 1.85 90 1.94
37 0.446 0.652 0.660- 226 1.48 176 1.66 80 1.95 92 1.96
38 0.599 0.663 0.750- 174 1.64 173 1.64 176 1.65 175 1.67
39 0.419 0.711 0.968- 227 1.52 189 1.75 113 1.92 178 1.94 93 2.07
40 0.597 0.772 0.384- 179 1.71 183 1.73 209 1.76 89 2.06
41 0.415 0.931 0.194- 148 1.58 182 1.58 114 1.81
42 0.583 0.932 0.274- 180 1.64 179 1.65 181 1.67 182 1.70
43 0.436 0.796 0.503- 186 1.65 184 1.73 183 1.74 92 1.95
44 0.597 0.804 0.861- 185 1.66 216 1.68 174 1.69 93 1.85
45 0.429 0.941 0.618- 154 1.64 188 1.64 160 1.65 186 1.66
46 0.559 0.962 0.759- 228 1.47 185 1.65 187 1.65 188 1.65
47 0.720 0.067 0.975- 196 1.65 190 1.68 191 1.71 100 1.88
48 0.931 0.077 0.439- 131 1.67 115 1.87 96 1.87 94 1.92
49 0.820 0.190 0.087- 191 1.62 116 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.87 94 1.88 95 1.97
51 0.753 0.105 0.523- 193 1.67 96 1.92 98 1.93 97 1.99
52 0.901 0.009 0.908- 137 1.69 212 1.69 117 1.86 100 1.89
53 0.760 0.225 0.667- 193 1.67 195 1.74 118 1.87 87 1.88
54 0.927 0.292 0.715- 230 1.49 195 1.67 194 1.71 99 1.99
55 0.774 0.468 0.989- 207 1.64 198 1.64 197 1.65 206 1.65
56 0.991 0.322 0.325- 192 1.65 201 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.48 198 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.66 200 1.67 120 1.86
59 0.892 0.476 0.839- 206 1.69 81 1.91 102 1.91 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.68 205 1.68 121 1.89
61 0.871 0.657 0.755- 203 1.66 204 1.67 205 1.68 102 1.89
62 0.736 0.791 0.981- 216 1.66 215 1.73 103 1.93 105 1.93
63 0.935 0.762 0.397- 199 1.65 151 1.67 208 1.69 104 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.74 126 1.86 105 1.90
65 0.837 0.782 0.251- 235 1.49 237 1.49 122 1.88 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.67 211 1.68 209 1.74
67 0.913 0.775 0.891- 203 1.67 215 1.71 155 1.73 106 1.96
68 0.795 0.920 0.623- 214 1.70 211 1.71 123 1.87 98 1.93
69 0.944 0.930 0.743- 213 1.68 214 1.68 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.97 1 1.99
71 0.053 0.199 0.001- 239 1.10 274 1.11 3 1.89 1 1.95
72 0.235 0.317 0.314- 275 1.10 240 1.10 4 1.87 10 1.89
73 0.188 0.125 0.459- 276 1.11 241 1.11 5 1.93 2 1.94
74 0.339 0.293 0.617- 277 1.11 242 1.11 8 1.89 30 1.93
75 0.994 0.531 0.073- 243 1.10 278 1.11 9 1.91 11 1.94
76 0.162 0.537 0.146- 244 1.11 279 1.11 12 1.92 11 1.93
77 0.165 0.441 0.424- 280 1.10 245 1.11 13 1.88 10 1.94
78 1.000 0.489 0.535- 222 1.10 220 1.10 373 1.10 144 1.43
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.94 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.11 37 1.95 15 1.98
81 0.989 0.496 0.891- 283 1.11 248 1.11 9 1.90 59 1.91
82 0.085 0.701 0.091- 249 1.11 284 1.11 16 1.94 11 1.94
83 0.281 0.864 0.816- 250 1.11 285 1.11 23 1.94 21 1.99
84 0.184 0.894 0.663- 286 1.11 251 1.11 22 1.87 23 1.88
85 0.178 0.757 0.947- 287 1.11 252 1.11 16 1.94 21 2.02
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.91 33 1.91
87 0.672 0.289 0.684- 289 1.10 254 1.10 53 1.88 31 1.95
88 0.500 0.170 0.909- 290 1.10 255 1.11 24 1.85 29 1.86
89 0.592 0.668 0.325- 256 1.11 291 1.11 40 2.06 35 2.16
90 0.340 0.424 0.432- 257 1.11 292 1.11 10 1.94 36 1.94
91 0.380 0.394 0.912- 293 1.11 258 1.11 14 1.97 32 1.99
92 0.402 0.715 0.575- 259 1.11 294 1.11 43 1.95 37 1.96
93 0.514 0.751 0.907- 260 1.11 295 1.11 44 1.85 39 2.07
94 0.924 0.084 0.327- 296 1.11 261 1.11 50 1.88 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 1.11 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.87 51 1.92
97 0.680 0.117 0.433- 299 1.11 264 1.11 25 1.94 51 1.99
98 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.93 51 1.93
99 0.898 0.370 0.797- 266 1.11 301 1.11 59 1.97 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 234 1.11 372 1.11 202 1.42
102 0.857 0.548 0.762- 303 1.11 268 1.11 61 1.89 59 1.91
103 0.688 0.696 0.015- 269 1.11 304 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 1.10 63 1.85 65 1.89
105 0.737 0.854 0.075- 306 1.11 271 1.11 64 1.90 62 1.93
106 0.957 0.839 0.807- 307 1.11 272 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 309 1.10 308 1.10 4 1.84
108 0.203 0.123 0.857- 312 1.10 313 1.10 311 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.10 315 1.10 316 1.10 14 1.87
110 0.276 0.572 0.917- 318 1.09 317 1.09 319 1.11 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.09 322 1.10 20 1.86
112 0.414 0.398 0.225- 324 1.09 323 1.09 325 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
114 0.433 0.924 0.090- 330 1.10 331 1.10 329 1.12 41 1.81
115 0.908 0.975 0.471- 332 1.09 334 1.10 333 1.10 48 1.87
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.11 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.10 52 1.86
118 0.779 0.152 0.745- 343 1.10 342 1.10 341 1.10 53 1.87
119 0.033 0.384 0.247- 346 1.10 344 1.10 345 1.10 56 1.86
120 0.886 0.548 0.285- 347 1.10 348 1.10 349 1.10 58 1.86
121 0.645 0.786 0.629- 350 1.09 352 1.09 351 1.10 60 1.89
122 0.889 0.759 0.158- 355 1.09 354 1.10 353 1.10 65 1.88
123 0.750 0.890 0.717- 358 1.08 356 1.10 357 1.10 68 1.87
124 0.258 0.697 0.394- 359 1.09 360 1.10 361 1.10 17 1.85
125 0.475 0.479 0.528- 362 1.10 363 1.10 364 1.10 36 1.85
126 0.773 0.993 0.181- 365 1.10 367 1.10 366 1.10 64 1.86
127 0.802 0.220 0.299- 368 1.10 369 1.10 370 1.10 50 1.87
128 0.666 0.403 0.896- 380 1.10 378 1.10 379 1.11 207 1.43
129 0.273 0.153 0.316- 2 1.65 4 1.68
130 0.337 0.249 0.201- 26 1.67 4 1.68
131 0.021 0.099 0.469- 5 1.64 48 1.67
132 0.106 0.030 0.585- 5 1.65 22 1.66
133 0.279 0.176 0.720- 6 1.64 8 1.65
134 0.090 0.183 0.583- 7 1.65 5 1.67
135 0.291 0.328 0.773- 8 1.65 14 1.69
136 0.175 0.280 0.674- 7 1.65 8 1.70
137 0.953 0.081 0.951- 1 1.68 52 1.69
138 0.981 0.365 0.006- 3 1.65 9 1.75
139 0.252 0.482 0.286- 12 1.67 10 1.69
140 0.329 0.565 0.174- 12 1.65 34 1.67
141 0.056 0.312 0.396- 56 1.66 13 1.66
142 0.109 0.332 0.544- 13 1.64 7 1.65
143 0.280 0.483 0.792- 14 1.68 15 1.73
144 0.006 0.429 0.478- 78 1.43 13 1.67
145 0.250 0.855 0.328- 19 1.65 17 1.69
146 0.097 0.860 0.056- 18 1.68 16 1.77
147 0.239 0.008 0.329- 19 1.64 2 1.69
148 0.328 0.936 0.225- 41 1.58 19 1.70
149 0.176 0.928 0.197- 19 1.68 18 1.78
150 0.181 0.822 0.464- 17 1.69 20 1.70
151 0.014 0.786 0.449- 63 1.67 20 1.68
152 0.066 0.885 0.552- 20 1.65 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.768 0.953- 16 1.73 67 1.73
156 0.564 0.168 0.321- 25 1.68 27 1.70
157 0.490 0.250 0.195- 27 1.66 26 1.68
158 0.504 0.078 0.437- 25 1.66 28 1.68
159 0.347 0.072 0.433- 2 1.67 28 1.67
160 0.423 0.018 0.560- 28 1.65 45 1.65
161 0.594 0.167 0.772- 29 1.65 31 1.75
162 0.421 0.169 0.535- 28 1.63 30 1.68
163 0.536 0.314 0.785- 31 1.57
164 0.510 0.240 0.645- 30 1.64 31 1.75
165 0.367 0.105 0.828- 6 1.64 24 1.65
166 0.401 0.331 0.079- 26 1.67 32 1.70
167 0.574 0.507 0.273- 33 1.67 35 1.68
168 0.410 0.491 0.068- 32 1.67 34 1.69
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.65 34 1.70
171 0.505 0.407 0.384- 33 1.66 36 1.67
172 0.459 0.317 0.511- 36 1.67 30 1.69
173 0.591 0.586 0.806- 375 0.97 38 1.64
174 0.634 0.736 0.800- 38 1.64 44 1.69
175 0.662 0.639 0.680- 60 1.66 38 1.67
176 0.514 0.692 0.715- 38 1.65 37 1.66
177 0.516 0.404 0.003- 376 0.97 32 1.66
178 0.401 0.653 0.063- 34 1.61 39 1.94
179 0.600 0.852 0.325- 42 1.65 40 1.71
180 0.595 0.012 0.325- 42 1.64 25 1.71
181 0.624 0.935 0.186- 42 1.67 64 1.74
182 0.485 0.929 0.255- 41 1.58 42 1.70
183 0.515 0.780 0.442- 40 1.73 43 1.74
184 0.352 0.818 0.452- 17 1.70 43 1.73
185 0.571 0.880 0.807- 46 1.65 44 1.66
186 0.457 0.870 0.559- 43 1.65 45 1.66
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.64 46 1.65
189 0.339 0.738 0.912- 21 1.65 39 1.75
190 0.679 0.011 0.044- 47 1.68 64 1.68
191 0.772 0.133 0.029- 49 1.62 47 1.71
192 0.969 0.238 0.284- 56 1.65 50 1.66
193 0.737 0.177 0.585- 53 1.67 51 1.67
194 0.012 0.298 0.664- 7 1.69 54 1.71
195 0.847 0.276 0.661- 54 1.67 53 1.74
196 0.652 0.105 0.917- 47 1.65 29 1.73
197 0.833 0.435 0.057- 377 0.98 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.352- 63 1.65 58 1.66
200 0.025 0.616 0.217- 58 1.67 11 1.69
201 0.910 0.358 0.364- 371 0.98 56 1.65
202 0.655 0.455 0.388- 101 1.42 33 1.65
203 0.892 0.693 0.842- 61 1.66 67 1.67
204 0.949 0.674 0.701- 374 0.97 61 1.67
205 0.797 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.910- 55 1.65 59 1.69
207 0.712 0.399 0.965- 128 1.43 55 1.64
208 0.851 0.755 0.447- 66 1.67 63 1.69
209 0.685 0.778 0.437- 66 1.74 40 1.76
210 0.757 0.699 0.557- 66 1.66 60 1.68
211 0.789 0.852 0.550- 66 1.68 68 1.71
212 0.927 0.996 0.814- 69 1.69 52 1.69
213 0.029 0.947 0.698- 22 1.67 69 1.68
214 0.885 0.933 0.665- 69 1.68 68 1.70
215 0.829 0.788 0.942- 67 1.71 62 1.73
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.48
219 0.230 0.626 0.262- 12 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.940 0.511 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.50
224 0.347 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.50
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.025- 39 1.52
228 0.630 0.983 0.715- 46 1.47
229 0.897 0.241 0.027- 3 1.62
230 0.940 0.222 0.765- 54 1.49
231 0.036 0.557 0.351- 58 1.49
232 0.778 0.628 0.138- 57 1.48
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.426- 101 1.11
235 0.768 0.834 0.240- 65 1.49
236 0.033 0.906 0.181- 18 1.49
237 0.805 0.709 0.286- 65 1.49
238 0.053 0.059 0.143- 70 1.11
239 0.109 0.212 0.029- 71 1.10
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.570 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.11
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.11
247 0.339 0.561 0.681- 80 1.11
248 0.035 0.477 0.851- 81 1.11
249 0.050 0.734 0.134- 82 1.11
250 0.344 0.868 0.832- 83 1.11
251 0.159 0.843 0.694- 84 1.11
252 0.181 0.693 0.956- 85 1.11
253 0.627 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.10
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.649 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.11
261 0.981 0.064 0.304- 94 1.11
262 0.888 0.085 0.156- 95 1.10
263 0.850 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.929 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
269 0.676 0.662 0.962- 103 1.11
270 0.884 0.886 0.342- 104 1.10
271 0.724 0.810 0.120- 105 1.11
272 0.974 0.791 0.767- 106 1.11
273 0.139 0.061 0.088- 70 1.11
274 0.061 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.10
276 0.229 0.152 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.11
278 0.966 0.498 0.121- 75 1.11
279 0.191 0.537 0.088- 76 1.11
280 0.187 0.475 0.474- 77 1.10
281 0.239 0.695 0.730- 79 1.10
282 0.419 0.544 0.741- 80 1.11
283 0.994 0.560 0.896- 81 1.11
284 0.146 0.713 0.109- 82 1.11
285 0.252 0.903 0.859- 83 1.11
286 0.209 0.869 0.610- 84 1.11
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.11
289 0.688 0.335 0.726- 87 1.10
290 0.520 0.181 0.970- 88 1.10
291 0.561 0.633 0.369- 89 1.11
292 0.309 0.407 0.486- 90 1.11
293 0.426 0.426 0.880- 91 1.11
294 0.352 0.748 0.599- 92 1.11
295 0.483 0.741 0.851- 93 1.11
296 0.882 0.038 0.311- 94 1.11
297 0.951 0.162 0.139- 95 1.11
298 0.882 0.144 0.550- 96 1.11
299 0.676 0.182 0.433- 97 1.11
300 0.707 0.028 0.628- 98 1.11
301 0.837 0.349 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.11
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.11
307 0.013 0.857 0.833- 106 1.11
308 0.379 0.245 0.420- 107 1.10
309 0.431 0.189 0.351- 107 1.10
310 0.437 0.292 0.349- 107 1.09
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.10
313 0.206 0.082 0.905- 108 1.10
314 0.195 0.411 0.950- 109 1.10
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.920- 109 1.10
317 0.301 0.520 0.944- 110 1.09
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.914- 110 1.11
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.09
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.09
324 0.413 0.393 0.289- 112 1.09
325 0.466 0.432 0.209- 112 1.10
326 0.407 0.565 0.942- 113 1.09
327 0.453 0.613 0.862- 113 1.10
328 0.504 0.595 0.949- 113 1.10
329 0.422 0.863 0.071- 114 1.12
330 0.392 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.10
332 0.944 0.928 0.448- 115 1.09
333 0.915 0.973 0.535- 115 1.10
334 0.847 0.962 0.457- 115 1.10
335 0.714 0.257 0.145- 116 1.11
336 0.795 0.323 0.139- 116 1.10
337 0.738 0.302 0.055- 116 1.10
338 0.990 0.917 0.979- 117 1.10
339 0.892 0.880 0.983- 117 1.09
340 0.918 0.963 0.038- 117 1.10
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.10
343 0.729 0.112 0.748- 118 1.10
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.853 0.545 0.339- 120 1.10
350 0.663 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.10
352 0.609 0.802 0.679- 121 1.09
353 0.915 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.09
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.877 0.720- 123 1.08
359 0.203 0.680 0.367- 124 1.09
360 0.306 0.677 0.357- 124 1.10
361 0.263 0.668 0.451- 124 1.10
362 0.535 0.470 0.549- 125 1.10
363 0.472 0.536 0.500- 125 1.10
364 0.437 0.480 0.580- 125 1.10
365 0.779 0.959 0.235- 126 1.10
366 0.830 0.993 0.152- 126 1.10
367 0.757 0.053 0.197- 126 1.10
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.10
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.98
372 0.642 0.369 0.475- 101 1.11
373 0.039 0.538 0.522- 78 1.10
374 0.940 0.692 0.648- 204 0.97
375 0.590 0.535 0.782- 173 0.97
376 0.532 0.375 0.957- 177 0.97
377 0.876 0.404 0.037- 197 0.98
378 0.622 0.450 0.900- 128 1.10
379 0.703 0.413 0.844- 128 1.11
380 0.635 0.347 0.887- 128 1.10
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.1931281882
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( -0.0428750000, 0.0000000000, 17.1500000000)
A2 = ( 17.1500000000, 0.0000000000, -0.0428750000)
A3 = ( 0.0000000000, 17.1500000000, 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
base centered 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
base centered 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 : 5044.1693
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
position of ions in fractional coordinates (direct lattice)
0.039922050 0.086241060 0.995232770
0.263060950 0.085941960 0.384392440
0.983918620 0.275354900 0.040098630
0.311160680 0.240343950 0.294765150
0.099123350 0.105687730 0.525087640
0.281088840 0.104780230 0.784707670
0.095582810 0.272078990 0.618773330
0.269756110 0.269148410 0.699276130
0.017714660 0.459676120 0.991601180
0.253436300 0.415694760 0.358605540
0.067871810 0.596649970 0.130072650
0.245408870 0.553223270 0.219319750
0.086285820 0.375670070 0.462802180
0.288973360 0.398682350 0.841169140
0.296455540 0.581829700 0.808168100
0.080641520 0.772671430 0.002957050
0.261943620 0.803361840 0.411350100
0.098561560 0.926085390 0.128013800
0.241102070 0.932000280 0.271240630
0.086046110 0.850937450 0.465235610
0.258476000 0.759423130 0.862253180
0.093848140 0.943663500 0.625370960
0.271007680 0.925094980 0.721605880
0.402806620 0.122651130 0.915165300
0.582091060 0.093008660 0.381425990
0.411670810 0.305084800 0.171739880
0.568276530 0.236615300 0.249607330
0.423948750 0.084798510 0.491697710
0.576148160 0.118806920 0.852466100
0.438596940 0.252814370 0.582865790
0.571821780 0.254906890 0.725193250
0.421195450 0.408048190 0.019204780
0.582201610 0.428438800 0.330002720
0.407407250 0.576381360 0.117616080
0.567966850 0.592939170 0.226726050
0.446039360 0.399588370 0.460705350
0.445529370 0.651599550 0.659961850
0.598919450 0.663149170 0.750089860
0.419107590 0.710817750 0.968315950
0.597435380 0.772385110 0.384187780
0.415124290 0.931038480 0.194396080
0.582658400 0.931972180 0.274026550
0.435704200 0.795567590 0.502532090
0.596548510 0.803947020 0.861483690
0.429082040 0.941114460 0.618334740
0.559024560 0.962247530 0.758889760
0.719525400 0.067118400 0.974856870
0.931159060 0.076620730 0.439022400
0.820433570 0.189670550 0.086876020
0.897076360 0.174468060 0.271499610
0.753111130 0.104793960 0.522613610
0.901410590 0.008732060 0.908220730
0.759666510 0.225347000 0.666728880
0.927192740 0.292497630 0.715333830
0.773533100 0.467815520 0.989240000
0.991153250 0.321762650 0.325366350
0.707585210 0.615461160 0.089737680
0.979499430 0.601024680 0.301068660
0.891873120 0.476398950 0.839288770
0.720827650 0.707948560 0.647090690
0.870504130 0.657093210 0.754629880
0.736415010 0.791429840 0.981343240
0.935080480 0.762466800 0.396537550
0.697006450 0.948129830 0.117622630
0.837307680 0.782339360 0.251329690
0.768350130 0.772998080 0.495057280
0.913349340 0.774514300 0.890756390
0.795457210 0.919677680 0.622799630
0.943846400 0.930035640 0.742718210
0.079950540 0.033056150 0.090578940
0.052783850 0.199135800 0.000997780
0.235402130 0.316558320 0.313587310
0.188080800 0.124951760 0.459066710
0.339470050 0.292700560 0.617255060
0.994239630 0.531497120 0.073341150
0.162263320 0.537286840 0.145693790
0.165140210 0.441113660 0.423788150
0.999757620 0.489182480 0.535347630
0.232970590 0.673920510 0.790536640
0.376216770 0.590427010 0.725686260
0.988519690 0.495904510 0.891032880
0.084718210 0.701463850 0.090586380
0.281149910 0.863506240 0.816345210
0.183537700 0.894288680 0.662984930
0.177826060 0.756929130 0.947346720
0.611564840 0.335942130 0.275273440
0.672205910 0.288967330 0.683961590
0.499746980 0.170221050 0.909455740
0.592438110 0.668355070 0.324715830
0.339570770 0.424197840 0.431501750
0.379524150 0.393544080 0.911874970
0.402379290 0.715156180 0.575247850
0.514481620 0.751229420 0.906741500
0.924346270 0.083991990 0.327487140
0.891972700 0.148377520 0.159749220
0.855743020 0.135387600 0.491283450
0.679863330 0.117452490 0.432928610
0.741472010 0.007484960 0.577999070
0.898465410 0.369522220 0.797318760
0.792109670 0.021594710 0.906603550
0.686149850 0.407707570 0.448598630
0.856514770 0.548137710 0.761723070
0.687752720 0.696018960 0.015404210
0.909534850 0.832235700 0.318090190
0.737476220 0.854062750 0.074790330
0.956610970 0.838775800 0.806609850
0.397334990 0.242954410 0.358806900
0.203058700 0.123419560 0.856738760
0.200740040 0.373228120 0.899076900
0.275809580 0.571596430 0.916888080
0.081192810 0.922225570 0.383789320
0.414013580 0.398069220 0.225149650
0.446543660 0.611244050 0.925346640
0.432727450 0.924202290 0.090434440
0.908288720 0.975184840 0.470785470
0.762713530 0.276967320 0.108382490
0.927949710 0.932968720 0.981255340
0.778852970 0.151709220 0.744622640
0.032812590 0.384301830 0.247250250
0.886376480 0.547961250 0.284600940
0.644820710 0.785656800 0.628641940
0.888684080 0.759212080 0.157752660
0.749672100 0.890287870 0.717243020
0.258111690 0.697254410 0.393627670
0.474984490 0.478578220 0.528456810
0.773170520 0.992683270 0.181394670
0.802324500 0.220214340 0.298813320
0.665549940 0.402556000 0.895713100
0.272553360 0.153079420 0.315894250
0.337385300 0.249207960 0.201087690
0.021236770 0.099324790 0.469174200
0.106160910 0.030341700 0.584733630
0.278773730 0.175830260 0.720498990
0.089503270 0.183293770 0.582611990
0.290854290 0.327559600 0.773066090
0.174512720 0.280458150 0.673626650
0.952539570 0.081363390 0.951233010
0.981021870 0.365253090 0.005886070
0.252473950 0.482199950 0.286016480
0.328761160 0.565095370 0.173591140
0.056314940 0.312159470 0.396333260
0.109465980 0.331778860 0.544337050
0.279870370 0.483358860 0.792457320
0.005821440 0.428718940 0.478071780
0.250401970 0.854819020 0.327713410
0.096984800 0.860164710 0.055676240
0.238658430 0.008065150 0.329317780
0.328474340 0.936467750 0.224579500
0.176228570 0.927710370 0.197357260
0.180777410 0.821968160 0.464078160
0.014415940 0.785724640 0.448861920
0.066025020 0.885421290 0.552492520
0.267382520 0.018876200 0.744759290
0.346246210 0.916903540 0.659629610
0.992782070 0.767509880 0.953244230
0.564036580 0.168339030 0.320999410
0.489662520 0.250240110 0.194912920
0.504281220 0.078398670 0.436901310
0.346564030 0.072074980 0.433106140
0.422985290 0.017797810 0.560427080
0.594281250 0.167071680 0.771519180
0.421264200 0.169260660 0.535251070
0.535562170 0.314053100 0.785118680
0.510339150 0.239558630 0.644945030
0.366609340 0.104689650 0.827644650
0.401134860 0.331193070 0.078669650
0.574263460 0.506871330 0.272923740
0.410236880 0.491144570 0.068299010
0.636780240 0.602795580 0.157155470
0.483336950 0.588874350 0.180480830
0.505372270 0.406942370 0.383967330
0.459492110 0.317205460 0.511205490
0.591255140 0.586140940 0.806372830
0.633935780 0.736224350 0.800499080
0.661532670 0.638829850 0.679918770
0.514446640 0.692400300 0.714623500
0.516224180 0.403837500 0.003367070
0.401028900 0.652798530 0.063348920
0.599799890 0.852254490 0.324992460
0.594974600 0.012114770 0.325017270
0.623823760 0.934652100 0.185808420
0.485101130 0.928802970 0.254703310
0.515490360 0.779879060 0.442475530
0.351546430 0.817978560 0.451623640
0.571242040 0.880125020 0.807026460
0.456936810 0.870423730 0.558891890
0.545824860 0.030665780 0.824887320
0.491009310 0.954422460 0.690638620
0.338627830 0.738157480 0.911711590
0.679269850 0.010948360 0.044192830
0.771856310 0.133205940 0.028698030
0.968980160 0.237998050 0.284083190
0.737176040 0.177316440 0.585205320
0.012391710 0.297900220 0.664132150
0.847317850 0.275794740 0.661436060
0.652324840 0.105039880 0.917103660
0.833130190 0.434676620 0.057008190
0.727007230 0.539884230 0.031711920
0.959010180 0.680985300 0.351514060
0.024800810 0.615700270 0.216648570
0.910498260 0.357679620 0.363599560
0.654744690 0.454787010 0.387678630
0.891542510 0.693132030 0.842312340
0.949432980 0.673773320 0.700693730
0.797148440 0.702387160 0.708325210
0.824077190 0.487169180 0.909662190
0.712010360 0.398515100 0.965376880
0.850859490 0.754617230 0.446757610
0.684982730 0.777845820 0.437437140
0.756737940 0.699124750 0.556794320
0.789134770 0.851791840 0.549629410
0.926576180 0.996238070 0.813723990
0.028694240 0.946842630 0.697519220
0.884545770 0.933300660 0.664695280
0.828875780 0.788311180 0.942032870
0.674586310 0.827289080 0.915962710
0.987129720 0.280079040 0.126316100
0.096069520 0.056945700 0.936887030
0.229912730 0.626316530 0.262198660
0.012869900 0.466632340 0.594057540
0.102612080 0.445046980 0.993805730
0.939580660 0.511212640 0.534525640
0.407916750 0.047015030 0.958908620
0.346582390 0.173125970 0.959220390
0.625337820 0.199853450 0.194978860
0.487566890 0.589555680 0.617028830
0.411434790 0.779029620 0.024569110
0.629806670 0.983226400 0.715273410
0.896991160 0.240755380 0.027454060
0.940335310 0.222027030 0.764644190
0.035626300 0.556965440 0.350825700
0.778405450 0.627525530 0.138201170
0.709111990 0.446592180 0.494156630
0.734635850 0.371607000 0.426485310
0.768060920 0.833801740 0.240203420
0.032795660 0.905921060 0.180890000
0.805444970 0.709408680 0.286458080
0.053426130 0.059152650 0.143391850
0.109198230 0.212446380 0.029383630
0.190611140 0.289528550 0.350952870
0.163819670 0.174988180 0.426012800
0.350369860 0.355894760 0.624232950
0.947272300 0.570318220 0.052493580
0.141311120 0.476725000 0.152945960
0.131176020 0.483701760 0.389135290
0.170371450 0.661939930 0.800091040
0.339359390 0.560702580 0.681158820
0.035490570 0.476978400 0.851130410
0.050038390 0.734132930 0.133989690
0.343769950 0.868071360 0.831543560
0.158757990 0.843490800 0.694126570
0.181168110 0.692833370 0.956022430
0.627177400 0.355791690 0.215724880
0.660250500 0.320128380 0.628832700
0.494004490 0.227680590 0.880036800
0.653697290 0.648704080 0.331009630
0.342632090 0.488612590 0.437968950
0.398111590 0.332069160 0.903479840
0.375443260 0.668381950 0.539620440
0.548261080 0.696685810 0.913428940
0.980945270 0.063768790 0.304114880
0.887604530 0.084567330 0.156015620
0.850369190 0.195267040 0.468465260
0.720063220 0.105652120 0.383671630
0.698218060 0.975224810 0.542459940
0.928562010 0.340219080 0.846584850
0.779691020 0.052957170 0.851806820
0.792884800 0.537250050 0.761891400
0.675905020 0.662402810 0.961646990
0.883992610 0.885619020 0.342470890
0.723737220 0.809941530 0.119647660
0.973861530 0.790780660 0.767062340
0.138612310 0.060666010 0.088230610
0.061459940 0.212561480 0.938474240
0.205929230 0.327893340 0.257528570
0.229323250 0.152380170 0.500657550
0.305340560 0.288087450 0.562629010
0.966394490 0.497581380 0.120530870
0.191042800 0.537417900 0.087852530
0.187489410 0.475253260 0.473681000
0.238513700 0.694864460 0.729995010
0.418624550 0.543968320 0.740711180
0.994009640 0.560060700 0.895599990
0.145642860 0.712803160 0.109247970
0.252478590 0.902539270 0.859280820
0.209461250 0.869003330 0.609662730
0.215561140 0.779048830 0.995132320
0.668582890 0.321666580 0.302013080
0.687906600 0.334910860 0.726318280
0.519519560 0.180653450 0.969745860
0.561167120 0.633171260 0.368895430
0.308670300 0.406574380 0.485611090
0.425540900 0.425838120 0.880012750
0.351837010 0.747530600 0.599368280
0.483458600 0.740575880 0.850720260
0.882007210 0.038099230 0.311211730
0.951286530 0.161897280 0.138636740
0.881908770 0.143822700 0.549790050
0.676345490 0.182043530 0.433485490
0.706551040 0.028214160 0.628298770
0.837385460 0.348506990 0.802666340
0.770873580 0.961617050 0.895220060
0.876969920 0.526098110 0.704728160
0.630546970 0.721844820 0.031094910
0.960848860 0.848823940 0.283326840
0.800076300 0.865646380 0.085042140
0.012568320 0.857101010 0.833275380
0.378734980 0.244641120 0.419893640
0.430636290 0.189018410 0.350838040
0.437191230 0.291787760 0.349091860
0.208757560 0.182463580 0.881087640
0.145380210 0.118082820 0.829278520
0.206254560 0.081534920 0.905020530
0.195257770 0.411046250 0.950236960
0.146750180 0.376138890 0.864599160
0.208027530 0.313038340 0.920290440
0.301435790 0.519654020 0.943847150
0.287157390 0.621682710 0.954396600
0.211980780 0.561912570 0.914407220
0.022952320 0.945494340 0.372918380
0.120969290 0.971224340 0.393586570
0.099393220 0.891749290 0.330316210
0.363592090 0.432818830 0.207293540
0.413226860 0.392819370 0.288598550
0.465917180 0.431821970 0.208795780
0.406593600 0.564791690 0.941615340
0.453490950 0.612698370 0.861781720
0.503746320 0.594570840 0.949314390
0.422143630 0.862557340 0.070612100
0.392430540 0.962037440 0.057978290
0.493381890 0.939666980 0.077115130
0.944107290 0.928095400 0.447738170
0.914667380 0.973386130 0.534585960
0.847069000 0.961943780 0.457059430
0.714007410 0.257160360 0.145441850
0.795378030 0.322650800 0.138925020
0.737820780 0.301808220 0.054678890
0.989782210 0.916978940 0.979182660
0.892363300 0.880363040 0.982695370
0.918359380 0.962585220 0.037575720
0.832747540 0.118814260 0.733405220
0.784568660 0.180342820 0.801794540
0.729099140 0.111558610 0.747804040
0.054841680 0.439583630 0.270972160
0.081345430 0.354500220 0.217822280
0.988126180 0.397854200 0.203384840
0.850174760 0.577848170 0.240907150
0.896310500 0.487989310 0.264466080
0.852553820 0.544658710 0.339023140
0.662550680 0.838381880 0.597899260
0.606260120 0.753154700 0.588688530
0.609266850 0.802268650 0.678770010
0.915408840 0.811616510 0.132194830
0.935724980 0.717819110 0.171081690
0.851147510 0.731928450 0.113827030
0.782319920 0.840604750 0.741179860
0.759879980 0.940416460 0.756057460
0.688081740 0.876510180 0.719763380
0.202577850 0.679614250 0.367280590
0.305933180 0.676518930 0.356515060
0.262752740 0.668207010 0.450716640
0.535059790 0.470020320 0.549213570
0.471966480 0.536049430 0.500274620
0.437050650 0.479610640 0.580079370
0.779012920 0.958812430 0.235413160
0.830179920 0.992745560 0.152290880
0.757087520 0.052728370 0.197073490
0.797909080 0.230403560 0.361742240
0.797900270 0.277409200 0.270257640
0.752315570 0.184610100 0.280201370
0.922698550 0.389897520 0.409483120
0.641916920 0.369288170 0.475272610
0.039492200 0.537925320 0.521914060
0.939909880 0.691700540 0.647836120
0.590378890 0.535078230 0.781874650
0.532455870 0.375314530 0.957102570
0.876499630 0.403584220 0.037137150
0.622290660 0.449744960 0.900178260
0.702543850 0.413193650 0.844191240
0.635115800 0.346918020 0.886671600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058309402 0.000000000 0.000145774 1.000000000 0.000000000 0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
0.000145774 0.000000000 0.058309402 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309585 0.058309038 0.058309585
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= 796
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1345 max aug-charges IRDMAX= 4128
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 a.u.
SYSTEM = MT from job 1251 (LKU-53) GPU (test-2)
POSCAR = MT from job 1251 (LKU-53) GPU (test-2)
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. 27.97 27.97 27.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 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= -0.672E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.27 89.58
Fermi-wavevector in a.u.,A,eV,Ry = 1.015517 1.919048 14.031339 1.031274
Thomas-Fermi vector in A = 2.148807
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 194
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 : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
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)
0.03992205 0.08624106 0.99523277
0.26306095 0.08594196 0.38439244
0.98391862 0.27535490 0.04009863
0.31116068 0.24034395 0.29476515
0.09912335 0.10568773 0.52508764
0.28108884 0.10478023 0.78470767
0.09558281 0.27207899 0.61877333
0.26975611 0.26914841 0.69927613
0.01771466 0.45967612 0.99160118
0.25343630 0.41569476 0.35860554
0.06787181 0.59664997 0.13007265
0.24540887 0.55322327 0.21931975
0.08628582 0.37567007 0.46280218
0.28897336 0.39868235 0.84116914
0.29645554 0.58182970 0.80816810
0.08064152 0.77267143 0.00295705
0.26194362 0.80336184 0.41135010
0.09856156 0.92608539 0.12801380
0.24110207 0.93200028 0.27124063
0.08604611 0.85093745 0.46523561
0.25847600 0.75942313 0.86225318
0.09384814 0.94366350 0.62537096
0.27100768 0.92509498 0.72160588
0.40280662 0.12265113 0.91516530
0.58209106 0.09300866 0.38142599
0.41167081 0.30508480 0.17173988
0.56827653 0.23661530 0.24960733
0.42394875 0.08479851 0.49169771
0.57614816 0.11880692 0.85246610
0.43859694 0.25281437 0.58286579
0.57182178 0.25490689 0.72519325
0.42119545 0.40804819 0.01920478
0.58220161 0.42843880 0.33000272
0.40740725 0.57638136 0.11761608
0.56796685 0.59293917 0.22672605
0.44603936 0.39958837 0.46070535
0.44552937 0.65159955 0.65996185
0.59891945 0.66314917 0.75008986
0.41910759 0.71081775 0.96831595
0.59743538 0.77238511 0.38418778
0.41512429 0.93103848 0.19439608
0.58265840 0.93197218 0.27402655
0.43570420 0.79556759 0.50253209
0.59654851 0.80394702 0.86148369
0.42908204 0.94111446 0.61833474
0.55902456 0.96224753 0.75888976
0.71952540 0.06711840 0.97485687
0.93115906 0.07662073 0.43902240
0.82043357 0.18967055 0.08687602
0.89707636 0.17446806 0.27149961
0.75311113 0.10479396 0.52261361
0.90141059 0.00873206 0.90822073
0.75966651 0.22534700 0.66672888
0.92719274 0.29249763 0.71533383
0.77353310 0.46781552 0.98924000
0.99115325 0.32176265 0.32536635
0.70758521 0.61546116 0.08973768
0.97949943 0.60102468 0.30106866
0.89187312 0.47639895 0.83928877
0.72082765 0.70794856 0.64709069
0.87050413 0.65709321 0.75462988
0.73641501 0.79142984 0.98134324
0.93508048 0.76246680 0.39653755
0.69700645 0.94812983 0.11762263
0.83730768 0.78233936 0.25132969
0.76835013 0.77299808 0.49505728
0.91334934 0.77451430 0.89075639
0.79545721 0.91967768 0.62279963
0.94384640 0.93003564 0.74271821
0.07995054 0.03305615 0.09057894
0.05278385 0.19913580 0.00099778
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position of ions in cartesian coordinates (Angst):
0.64199255 1.47903418 17.06653035
4.49501447 1.47390461 6.58105161
16.87248510 4.72233654 0.64550599
5.32376761 4.12189874 5.04188131
1.67745232 1.81254457 9.00100311
4.78702926 1.79698094 13.44568486
1.61271528 4.66615468 10.60786450
4.59633582 4.61589523 11.98101984
0.26129152 7.88344546 17.00520072
4.33105733 7.12916513 6.13921893
1.15842468 10.23254699 2.22783594
4.19935879 9.48777908 3.75081181
1.45995917 6.44274170 7.93335788
4.91982800 6.83740230 14.41366102
5.04956230 9.97837936 13.84737238
1.38287528 13.25131502 0.04725590
4.47469645 13.77765556 7.04342338
1.68484216 15.88236444 2.19121084
4.12327106 15.98380480 4.64143955
1.45574381 14.59357727 7.97510148
4.39589429 13.02410668 14.77655988
1.58268282 16.18382902 10.72108822
4.61684286 15.86537891 12.36392139
6.86889582 2.10346688 15.67781456
9.96650804 1.59509852 6.51649857
7.05279104 5.23220432 2.92768856
9.73524058 4.05795239 4.25640085
7.24963952 1.45429445 8.41443892
9.84439146 2.03753868 14.59509126
7.49694715 4.33576645 9.97734345
9.77565087 4.37165316 12.41254738
7.22267856 6.99802646 0.31130322
9.97060874 7.34772542 5.63458475
6.98199155 9.88494032 1.99964819
9.73091060 10.16890677 3.86400018
7.62982228 6.85294055 7.88197281
7.61253283 11.17493228 11.29924366
10.23930846 11.37300827 12.83836243
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10.22954472 13.24640464 6.56320539
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12.29806362 1.15108056 16.68794567
15.95055479 1.31404552 7.48931072
14.06671092 3.25284993 1.45474765
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14.34905095 13.41712002 4.27440462
13.15597915 13.25691707 8.45728934
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13.61538862 15.77247221 10.64690843
16.15512172 15.95011123 12.69714989
1.36726819 0.56691297 1.55000094
0.90520025 3.41517897 0.01484882
4.02370147 5.42897519 5.36792950
3.20590323 2.14292268 7.86493011
5.79544655 5.01981460 10.57136950
17.04806515 9.11517561 1.21517270
2.77656932 9.21446931 2.49169146
2.81398468 7.56509927 7.26088639
17.12289015 8.38947953 9.13834725
3.96155136 11.55773675 13.54771476
6.42100381 10.12582322 12.42938906
16.91490965 8.50476235 15.23883111
1.44903341 12.03010503 1.54992412
4.78672016 14.80913202 13.98826605
3.11924608 15.33705086 11.36232237
3.00909944 12.98133458 16.23937196
10.47653466 5.76140753 4.69471865
11.49900650 4.95578971 11.70112044
8.53166779 2.91929101 15.57573929
10.14639140 11.46228945 5.54347570
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6.46974253 6.74928097 15.62238364
6.87614107 12.26492849 9.84824862
8.78448324 12.88358455 15.52855833
15.83849752 1.44046263 5.57677310
15.29048256 2.54467447 2.70145579
14.65492902 2.32189734 8.38882119
11.64109430 2.01431020 7.39557652
12.69146326 0.12836706 9.88089344
15.37449674 6.33730607 13.63549503
13.54581021 0.37034928 15.51428918
11.74823626 6.99218483 7.66404783
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11.79429869 11.93672516 0.23469480
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12.64451054 14.64717616 1.25103487
16.37129474 14.38500497 13.79234423
6.79891123 4.16666813 6.13650260
3.44572403 2.11664545 14.68436359
3.40414376 6.40086226 15.41056211
4.69082272 9.80287877 15.71280524
1.37600172 15.81616853 6.57850570
7.09067961 6.82688712 3.84356567
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15.55696662 16.72442001 8.03502793
13.07589014 4.74998954 1.82605836
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1.79558915 0.52036016 10.02363011
4.75007808 3.01548896 12.34460525
1.51000159 3.14348816 9.98795818
4.95500586 5.61764714 13.24561307
2.96401141 4.80985727 11.54521481
16.29526951 1.39538214 16.27280599
16.82427271 6.26409049 0.05888479
4.31766529 8.26972914 4.89435781
5.63081117 9.69138560 2.96299242
0.94880843 5.35353491 6.79470091
1.85400311 5.69000745 9.33068705
4.76580024 8.28960445 13.57864360
0.07934037 7.35252982 8.19868143
4.28034307 14.66014619 5.60954900
1.66090220 14.75182478 0.95068929
4.07887257 0.13831732 5.63756745
5.62370608 16.06042191 3.83745509
3.01385828 15.91023285 3.37712121
3.08043523 14.09675394 7.95118961
0.22798842 13.47517758 7.69736384
1.10864098 15.18497512 9.47241590
4.55367866 0.32372683 12.76115780
5.90984088 15.72489571 11.29780251
16.98534215 13.16279444 16.30557301
9.65946450 2.88701436 5.48095681
8.38935533 4.29161789 3.32176230
8.62969078 1.34453719 7.47123641
5.92500369 1.23608591 7.41291137
7.23016941 0.30523244 9.59318893
10.15884455 2.86527931 13.20607413
7.20173214 2.90282032 9.16149415
9.15122925 5.38601067 13.44182313
8.72466440 4.10843050 11.03892647
6.25186492 1.79542750 14.17838737
6.87608989 5.67996115 1.33198584
9.83691673 8.69284331 4.65602060
7.03263417 8.42312938 1.15373912
10.91404308 10.33794420 2.66791436
8.28149058 10.09919510 3.07452316
8.65067183 6.97906165 6.56337187
7.85837175 5.44007364 8.74747343
10.10545242 10.05231712 13.80394397
10.83767723 12.62624760 13.70137923
11.31613377 10.95593193 11.63224369
8.79212039 11.87466515 12.23373613
8.85310032 6.92581313 0.03561214
6.87492955 11.19549479 1.06923986
10.27263406 14.61616450 5.54790427
10.18987927 0.20776831 5.54853664
10.69061095 16.02928352 3.15986796
8.30856398 15.92897094 4.34736306
8.82168854 13.37492588 7.56635369
6.00965791 14.02833230 7.73027287
9.76219973 15.09414409 13.81601179
7.81250380 14.92776697 9.56540475
9.32552931 0.52591813 14.12341530
8.39119854 16.36834519 11.82340031
5.76837765 12.65940078 15.62133510
11.64758316 0.18776437 0.72878334
13.23610529 2.28448187 0.45907788
16.60582968 4.08166656 4.83048168
12.61747841 3.04097695 10.00466482
0.18404316 5.10898877 11.38933508
14.50314206 4.72987979 11.30729968
11.14805019 1.80143394 15.70035934
14.28573853 7.45470403 0.94197000
12.46681435 9.25901454 0.51268899
16.43195342 11.67889790 5.98734857
0.41604508 10.55925963 3.71445964
15.59945583 6.13420548 6.19669484
11.21224971 7.79959722 6.62061633
15.25383990 11.88721431 14.40743175
16.25273336 11.55521244 11.97619053
13.64072630 12.04593979 12.11359961
14.09392204 8.35495144 15.56537425
12.16958714 6.83453396 16.52568605
14.57308552 12.94168549 7.62541241
11.72869870 13.34005581 7.47267832
12.95418311 11.98998946 9.51657745
13.51009594 14.60823006 9.39231023
15.85589307 17.08548290 13.91563947
0.46220008 16.23835110 11.96122436
15.14146115 16.00610632 11.36159915
14.17482997 13.51953674 16.12032567
11.52988332 14.18800772 15.67983759
16.92385890 4.80335554 2.12399793
1.60742324 0.97661875 16.06349358
3.93176155 10.74132849 4.48684951
0.19524857 8.00274463 10.18753501
1.71718775 7.63255571 17.03936878
16.09089053 8.76729678 9.12683021
6.95465906 0.80630776 16.42779340
5.90276141 2.96911039 16.43576997
10.71618389 3.42748667 3.31707609
8.33531705 10.11087991 10.56114000
7.05505325 13.36035798 0.40371997
10.77051704 16.86233276 12.23993602
15.38222130 4.12895477 0.43237863
16.09396645 3.80776356 13.07333098
0.59594939 9.55195730 6.01513328
13.34372809 10.76206284 2.33677593
12.14008366 7.65905589 8.44438303
12.58071927 6.37306005 7.28272555
13.16194606 14.29969984 4.08655804
0.55468991 15.53654618 3.10085739
13.80109935 12.16635886 4.87822262
0.91011020 1.01446795 2.45687958
1.87148982 3.64345542 0.49924738
3.25393395 4.96541463 6.01066927
2.79124204 3.00104729 7.29909575
5.98207911 6.10359513 10.69057298
16.24346928 9.78095747 0.85965060
2.41692815 8.17583375 2.61696450
2.23298457 8.29548518 6.66804605
2.88756646 11.35226980 13.71425666
5.79080885 9.61604925 11.66732373
0.57217106 8.18017956 14.59536487
0.85241358 12.59037975 2.29577779
5.86000221 14.88742382 14.24623292
2.69293885 14.46586722 11.89746393
3.06604362 11.88209230 16.38801709
10.74684321 6.10182748 3.67279146
11.29633487 5.49020172 10.75617256
8.43444543 3.90472212 15.07145068
11.19671649 11.12527497 5.64878788
5.85736242 8.37970592 7.49647714
6.78887707 5.69498609 15.47761022
6.41571568 11.46275044 9.23839342
9.36351426 11.94816164 15.64179963
16.81017246 1.09363475 5.17351216
15.21572852 1.45032971 2.63761184
14.56374616 3.34882974 7.99771963
12.33263430 1.81193386 6.54909574
11.95118176 16.72510549 9.27325187
15.88854115 5.83475722 14.47911808
13.33517978 0.90821547 14.57505771
13.56530823 9.21383836 13.03244257
11.55054048 11.36020819 16.46326645
15.14578982 15.18836619 5.83547458
12.40696343 13.89049724 2.02092714
16.66883744 13.56188832 13.11336482
2.37341823 1.04042207 1.50721196
1.01380089 3.64542938 16.09219812
3.52064476 5.62337078 4.40778576
3.91142805 2.61331992 8.57644475
5.21246789 4.94069977 9.63599604
16.56849774 8.53352067 2.02567026
3.27261734 9.21671699 1.49847993
3.19513431 8.15059341 8.11559054
4.05921142 11.91692549 12.50918815
7.14765304 9.32905669 12.68524821
17.00886648 9.60504101 15.31692167
2.49309104 12.22457419 1.86735825
4.29316615 15.47854848 14.72584104
3.56612115 14.90340711 10.44673517
3.65420725 13.36068743 17.05727710
11.45324775 5.51658185 5.15085883
11.76645729 5.74372125 12.42686451
8.86818260 3.09820667 16.60886710
9.60819972 10.85888711 6.30249658
5.27287507 6.97275062 8.31499595
7.26029589 7.30312376 15.07397360
6.00830681 12.82014979 10.26408099
8.25484036 12.70087634 14.56912417
15.11308045 0.65340179 5.29946511
16.30861994 2.77653835 2.33683368
15.10116316 2.46655931 9.39108752
11.58073946 3.12204654 7.40527784
12.09041203 0.48387284 10.74503053
14.32674632 5.97689488 13.72982483
13.18209934 16.49173241 15.31997282
15.00981891 9.02258259 12.04848786
10.81254734 12.37963866 0.50624301
16.46641031 14.55733057 4.81785891
13.71766236 14.84583542 1.42416943
0.17982001 14.69928232 14.29013390
6.47730197 4.19559521 7.18493766
7.37037019 3.24166573 5.99840886
7.48286228 5.00416008 5.96818083
3.54241552 3.12925040 15.10170255
2.45771528 2.02512036 14.21589344
3.49846295 1.39832388 15.51225893
3.30792935 7.04944319 16.28819219
2.47969590 6.45078196 14.82158368
3.52821469 5.36860753 15.77406187
5.12915635 8.91206644 16.17405456
4.88382948 10.66185848 16.35558982
3.59626517 9.63680058 15.67299515
0.37764341 16.21522793 6.39456614
2.05774830 16.65649743 6.74482312
1.69043142 15.29350032 5.66066152
6.22671663 7.42284293 3.53949520
7.07446699 6.73685220 4.93174803
7.98152752 7.40574679 3.56087143
6.93270848 9.68617748 16.13127038
7.74042090 10.50777705 14.76011307
8.59854753 10.19688991 16.25914367
7.23673576 14.79285838 1.19289811
6.72769794 16.49894210 0.97750221
8.45819310 16.11528871 1.30137073
16.17224325 15.91683611 7.63823102
15.66362519 16.69357213 9.12893285
14.50763693 16.49733583 7.80225114
12.23899126 4.41030017 2.46371466
13.63477680 5.53346122 2.34846226
12.65128202 5.17601097 0.90610890
16.93278244 15.72618882 16.75054571
15.26189753 15.09822614 16.81496552
15.74825231 16.50833652 0.60504894
14.25017556 2.03766456 12.54219547
13.42097558 3.09287936 13.71713798
12.47198815 1.91323016 12.79357916
0.92891688 7.53885925 4.64482121
1.38573499 6.07967877 3.73216442
16.93764386 6.82319953 3.44568410
14.57016824 9.91009612 4.09510638
15.36038609 8.36901667 4.49716396
14.60676240 9.34089688 5.77769361
11.33710923 14.37824924 10.22556545
10.37212104 12.91660311 10.07001489
10.41982421 13.75890735 11.61478336
15.69359375 13.91922315 2.22789318
16.04034828 12.31059774 2.89393177
14.59229946 12.55257292 1.91564062
13.38500854 14.41637146 12.67769263
12.99952569 16.12814229 12.93380558
11.76974199 15.03214959 12.31444046
3.45846297 11.65538439 6.29017659
5.23146845 11.60229965 6.10111639
4.48688502 11.45975022 7.71852485
9.15272787 8.06084849 9.39607204
8.07277586 9.19324772 8.55947417
7.47054774 8.22532248 9.92962265
13.34997824 16.44363317 4.00393552
14.23105616 17.02558635 2.57619463
12.97560144 0.90429155 3.34735023
13.66863102 3.95142105 6.16966906
13.67240233 4.75756778 4.60070855
12.89019839 3.16606322 4.77319797
15.80672354 6.68674247 6.98307481
10.98849786 6.33329212 8.12340307
0.65491416 9.22541924 8.94913290
16.09167847 11.86266426 11.07009082
10.09147509 9.17659164 13.38383775
9.09058240 6.43664419 16.39148003
15.03037640 6.92146937 0.59932220
10.63368968 7.71312606 15.41137645
12.01243233 7.08627110 14.44775820
10.85421993 5.94964404 15.17918735
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91707
maximum and minimum number of plane-waves per node : 91707 91707
maximum number of plane-waves: 91707
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 515764. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31897. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1167. kBytes
wavefun : 300111. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1273
Maximum index for augmentation-charges 984 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6574569E+04 (-0.4750175E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -32422.08054315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.48735750
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.01062511
eigenvalues EBANDS = -3415.23284461
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6574.56872898 eV
energy without entropy = 6574.57935409 energy(sigma->0) = 6574.57227069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1940
total energy-change (2. order) :-0.8222403E+04 (-0.7967841E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -32422.08054315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.48735750
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.02800578
eigenvalues EBANDS = -11637.67428832
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1647.83408383 eV
energy without entropy = -1647.86208961 energy(sigma->0) = -1647.84341909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8996236E+03 (-0.8939402E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -32422.08054315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.48735750
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164889
eigenvalues EBANDS = -12537.28148492
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2547.45763732 eV
energy without entropy = -2547.46928621 energy(sigma->0) = -2547.46152029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2406442E+02 (-0.2398152E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -32422.08054315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.48735750
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01167918
eigenvalues EBANDS = -12561.34593447
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2571.52205658 eV
energy without entropy = -2571.53373576 energy(sigma->0) = -2571.52594964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7633736E+00 (-0.7624360E+00)
number of electron 1204.0000413 magnetization
augmentation part 70.5226169 magnetization
Broyden mixing:
rms(total) = 0.10828E+02 rms(broyden)= 0.10822E+02
rms(prec ) = 0.11951E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -32422.08054315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.48735750
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01167946
eigenvalues EBANDS = -12562.10930832
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2572.28543016 eV
energy without entropy = -2572.29710962 energy(sigma->0) = -2572.28932331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2749111E+03 (-0.9747799E+02)
number of electron 1204.0000359 magnetization
augmentation part 55.1346417 magnetization
Broyden mixing:
rms(total) = 0.50914E+01 rms(broyden)= 0.50887E+01
rms(prec ) = 0.53023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -34879.55240902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3136.62145432
PAW double counting = 74050.67556079 -73065.10719442
entropy T*S EENTRO = 0.02476154
eigenvalues EBANDS = -9956.83931797
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2297.37428841 eV
energy without entropy = -2297.39904995 energy(sigma->0) = -2297.38254225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1307679E+02 (-0.5396818E+01)
number of electron 1204.0000357 magnetization
augmentation part 53.8632236 magnetization
Broyden mixing:
rms(total) = 0.23545E+01 rms(broyden)= 0.23541E+01
rms(prec ) = 0.24882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
1.2551 1.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35354.89228465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3171.90648894
PAW double counting = 104906.81924759 -103921.24449147
entropy T*S EENTRO = 0.02349768
eigenvalues EBANDS = -9503.71281232
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.29749788 eV
energy without entropy = -2284.32099556 energy(sigma->0) = -2284.30533044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3931692E+01 (-0.9263669E+00)
number of electron 1204.0000360 magnetization
augmentation part 54.3418314 magnetization
Broyden mixing:
rms(total) = 0.94793E+00 rms(broyden)= 0.94782E+00
rms(prec ) = 0.10267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2501 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35613.20869075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.81313042
PAW double counting = 120115.30057621 -119129.83388586
entropy T*S EENTRO = 0.03685203
eigenvalues EBANDS = -9261.27664460
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.36580621 eV
energy without entropy = -2280.40265824 energy(sigma->0) = -2280.37809022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9105394E+00 (-0.2066834E+00)
number of electron 1204.0000357 magnetization
augmentation part 53.9918923 magnetization
Broyden mixing:
rms(total) = 0.20942E+00 rms(broyden)= 0.20930E+00
rms(prec ) = 0.25313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
2.3064 1.3644 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35883.39522102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.86676627
PAW double counting = 130072.78671403 -129088.62848341
entropy T*S EENTRO = 0.03524566
eigenvalues EBANDS = -9007.92314471
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.45526684 eV
energy without entropy = -2279.49051250 energy(sigma->0) = -2279.46701540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3534181E-01 (-0.3852266E-01)
number of electron 1204.0000357 magnetization
augmentation part 54.0267962 magnetization
Broyden mixing:
rms(total) = 0.14342E+00 rms(broyden)= 0.14338E+00
rms(prec ) = 0.17426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.2668 1.5575 0.9978 0.9978 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35917.66043107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3212.48297315
PAW double counting = 130232.91776684 -129248.48436899
entropy T*S EENTRO = 0.03441445
eigenvalues EBANDS = -8975.58381937
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.49060865 eV
energy without entropy = -2279.52502309 energy(sigma->0) = -2279.50208013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1132422E-02 (-0.1316758E-01)
number of electron 1204.0000357 magnetization
augmentation part 54.0545224 magnetization
Broyden mixing:
rms(total) = 0.73422E-01 rms(broyden)= 0.73389E-01
rms(prec ) = 0.10061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
2.3023 2.3023 1.0658 1.0658 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35940.78831948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.35814651
PAW double counting = 129822.20715942 -128837.63300015
entropy T*S EENTRO = 0.03588579
eigenvalues EBANDS = -8953.47220465
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.48947623 eV
energy without entropy = -2279.52536201 energy(sigma->0) = -2279.50143815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1259626E-01 (-0.2361875E-02)
number of electron 1204.0000357 magnetization
augmentation part 54.0455811 magnetization
Broyden mixing:
rms(total) = 0.31555E-01 rms(broyden)= 0.31531E-01
rms(prec ) = 0.53070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.4492 2.4492 1.1263 1.1263 0.8702 0.9619 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35967.45651122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.46313866
PAW double counting = 129591.11513658 -128606.43277038
entropy T*S EENTRO = 0.03685934
eigenvalues EBANDS = -8928.00558928
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.47687996 eV
energy without entropy = -2279.51373930 energy(sigma->0) = -2279.48916641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5921244E-02 (-0.3192266E-02)
number of electron 1204.0000358 magnetization
augmentation part 54.0438673 magnetization
Broyden mixing:
rms(total) = 0.50977E-01 rms(broyden)= 0.50897E-01
rms(prec ) = 0.68626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
2.7386 2.4146 1.0743 1.0814 1.0814 0.9551 0.9551 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35979.15437585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.89567486
PAW double counting = 129553.22125741 -128568.50327480
entropy T*S EENTRO = 0.03495687
eigenvalues EBANDS = -8916.76805355
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.47095872 eV
energy without entropy = -2279.50591559 energy(sigma->0) = -2279.48261101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3417011E-02 (-0.2042193E-02)
number of electron 1204.0000357 magnetization
augmentation part 54.0313455 magnetization
Broyden mixing:
rms(total) = 0.27381E-01 rms(broyden)= 0.27255E-01
rms(prec ) = 0.36504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.7488 2.4191 1.1724 1.1724 0.9398 0.9398 0.8509 0.6451 0.2956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35983.86414557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.03982796
PAW double counting = 129497.25014999 -128512.50673326
entropy T*S EENTRO = 0.03710587
eigenvalues EBANDS = -8912.22660305
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46754171 eV
energy without entropy = -2279.50464758 energy(sigma->0) = -2279.47991033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2967464E-02 (-0.3128278E-03)
number of electron 1204.0000357 magnetization
augmentation part 54.0333973 magnetization
Broyden mixing:
rms(total) = 0.13989E-01 rms(broyden)= 0.13986E-01
rms(prec ) = 0.21565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
3.2090 2.4536 1.9667 1.0890 1.0890 1.0407 1.0407 0.9111 0.9111 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35985.56438408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.03395801
PAW double counting = 129518.59886688 -128533.83247989
entropy T*S EENTRO = 0.03664377
eigenvalues EBANDS = -8910.54003527
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46457424 eV
energy without entropy = -2279.50121801 energy(sigma->0) = -2279.47678883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.2636133E-02 (-0.2657478E-03)
number of electron 1204.0000357 magnetization
augmentation part 54.0366455 magnetization
Broyden mixing:
rms(total) = 0.13206E-01 rms(broyden)= 0.13174E-01
rms(prec ) = 0.17143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
3.5830 2.5605 2.3312 1.0441 1.0736 1.0736 1.0240 1.0240 0.8693 0.8693
0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35989.63082143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.09023364
PAW double counting = 129540.92646857 -128556.13410302
entropy T*S EENTRO = 0.03554432
eigenvalues EBANDS = -8906.55211654
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46193811 eV
energy without entropy = -2279.49748243 energy(sigma->0) = -2279.47378622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2824931E-03 (-0.3335165E-03)
number of electron 1204.0000357 magnetization
augmentation part 54.0318870 magnetization
Broyden mixing:
rms(total) = 0.65010E-02 rms(broyden)= 0.64713E-02
rms(prec ) = 0.81060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
4.0769 2.6274 2.3141 1.0894 1.0894 1.1258 1.0329 1.0329 0.8889 0.8889
0.6436 0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35990.75252795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.09193529
PAW double counting = 129558.72049536 -128573.93203632
entropy T*S EENTRO = 0.03637298
eigenvalues EBANDS = -8905.42875132
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46165562 eV
energy without entropy = -2279.49802860 energy(sigma->0) = -2279.47377995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1140528E-04 (-0.1086587E-03)
number of electron 1204.0000357 magnetization
augmentation part 54.0323373 magnetization
Broyden mixing:
rms(total) = 0.57171E-02 rms(broyden)= 0.57130E-02
rms(prec ) = 0.69529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
4.1429 2.5917 2.3865 1.1573 1.1079 1.1079 1.0415 1.0415 0.8649 0.8649
0.7498 0.7498 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35990.75299505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.07278554
PAW double counting = 129554.39610056 -128569.60883401
entropy T*S EENTRO = 0.03632348
eigenvalues EBANDS = -8905.40790389
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46166702 eV
energy without entropy = -2279.49799050 energy(sigma->0) = -2279.47377485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4868765E-04 (-0.9998597E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0321008 magnetization
Broyden mixing:
rms(total) = 0.38865E-02 rms(broyden)= 0.38860E-02
rms(prec ) = 0.48077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
4.7478 2.7584 2.4247 1.6785 0.9665 0.9665 0.8887 0.8887 1.0757 1.0757
0.9883 0.9883 0.7718 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35990.97405018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.07341207
PAW double counting = 129559.13717853 -128574.35224090
entropy T*S EENTRO = 0.03625072
eigenvalues EBANDS = -8905.18502492
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46161833 eV
energy without entropy = -2279.49786905 energy(sigma->0) = -2279.47370191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.3722399E-04 (-0.7872363E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0332136 magnetization
Broyden mixing:
rms(total) = 0.19717E-02 rms(broyden)= 0.19591E-02
rms(prec ) = 0.25317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
5.1075 2.7885 2.5272 1.9424 0.9807 0.9807 1.1862 1.1862 0.8416 0.8416
1.0135 1.0135 0.8162 0.7736 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35990.82672854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.05318126
PAW double counting = 129562.02965672 -128577.24727440
entropy T*S EENTRO = 0.03598699
eigenvalues EBANDS = -8905.30925948
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46158111 eV
energy without entropy = -2279.49756810 energy(sigma->0) = -2279.47357677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.6801376E-05 (-0.2424377E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0332136 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18470.53372998
-Hartree energ DENC = -35990.80513327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.04839546
PAW double counting = 129561.93686606 -128577.15531556
entropy T*S EENTRO = 0.03603230
eigenvalues EBANDS = -8905.32527566
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.46157431 eV
energy without entropy = -2279.49760661 energy(sigma->0) = -2279.47358508
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4914 2 -89.9766 3 -90.3016 4 -88.6763 5 -89.6450
6 -88.9086 7 -90.0242 8 -89.2847 9 -89.2555 10 -88.8324
11 -89.0552 12 -88.8477 13 -89.4123 14 -88.7353 15 -88.5735
16 -89.8558 17 -89.9109 18 -90.1371 19 -91.0043 20 -89.6045
21 -88.6217 22 -89.4796 23 -88.9979 24 -88.2118 25 -90.1328
26 -89.0570 27 -89.2950 28 -90.0787 29 -89.1530 30 -89.2139
31 -87.8302 32 -89.1513 33 -89.3337 34 -89.1155 35 -89.9910
36 -88.8585 37 -88.5274 38 -89.2520 39 -87.8643 40 -90.6488
41 -91.3369 42 -90.9456 43 -90.1089 44 -88.9238 45 -89.8670
46 -89.1899 47 -90.1354 48 -88.5602 49 -90.4997 50 -89.1525
51 -88.9020 52 -89.3163 53 -88.6072 54 -89.3831 55 -89.4685
56 -89.2754 57 -89.2198 58 -88.9709 59 -89.0428 60 -89.3880
61 -89.4659 62 -89.4531 63 -89.7107 64 -89.7765 65 -88.0682
66 -90.4095 67 -90.2005 68 -89.2986 69 -89.8172 70 -54.0410
71 -54.2499 72 -52.8438 73 -53.4247 74 -52.8881 75 -53.3208
76 -53.0744 77 -53.0675 78 -54.7477 79 -52.7024 80 -52.9456
81 -53.3691 82 -53.2235 83 -52.8782 84 -52.8294 85 -53.0684
86 -53.1990 87 -52.3300 88 -52.5245 89 -53.6539 90 -53.0931
91 -52.8161 92 -53.3656 93 -51.7287 94 -53.3822 95 -54.2095
96 -52.8762 97 -53.4293 98 -53.1146 99 -53.3742 100 -53.2757
101 -54.4051 102 -53.1421 103 -53.0581 104 -53.1422 105 -53.3488
106 -53.3357 107 -52.5783 108 -52.8841 109 -52.7222 110 -52.5004
111 -53.1354 112 -52.4150 113 -51.5046 114 -54.4874 115 -52.8383
116 -53.7506 117 -53.1717 118 -52.6869 119 -53.3513 120 -52.8705
121 -52.7807 122 -53.1460 123 -52.6476 124 -53.1110 125 -52.6411
126 -53.6054 127 -53.3920 128 -54.1037 129 -75.3013 130 -75.0322
131 -75.3252 132 -75.4290 133 -75.0843 134 -75.3848 135 -74.9407
136 -75.2596 137 -75.7159 138 -76.5129 139 -75.1769 140 -74.8899
141 -75.5822 142 -75.5628 143 -74.6227 144 -75.6734 145 -75.9720
146 -75.6482 147 -75.9783 148 -77.2385 149 -76.1061 150 -75.5258
151 -75.5299 152 -75.3259 153 -75.1250 154 -75.1890 155 -75.5550
156 -75.5486 157 -75.3006 158 -75.6237 159 -75.6006 160 -75.4425
161 -74.4761 162 -75.1931 163 -71.8059 164 -74.5349 165 -75.0225
166 -74.9973 167 -75.3222 168 -74.8284 169 -75.3568 170 -75.0078
171 -75.2337 172 -74.9215 173 -75.2390 174 -74.8660 175 -75.1173
176 -75.1160 177 -74.6778 178 -73.4337 179 -76.0520 180 -76.0039
181 -76.0732 182 -77.2473 183 -75.6155 184 -75.5425 185 -75.1622
186 -75.3986 187 -75.1055 188 -75.4052 189 -74.1335 190 -75.8330
191 -76.5263 192 -75.7266 193 -74.9285 194 -75.4946 195 -75.0649
196 -75.4487 197 -75.4848 198 -75.3989 199 -75.4849 200 -75.3416
201 -75.2595 202 -75.1420 203 -75.4844 204 -75.3903 205 -75.4414
206 -75.3477 207 -75.2021 208 -75.6023 209 -75.6035 210 -75.3674
211 -75.4301 212 -75.5094 213 -75.3460 214 -75.3542 215 -75.4960
216 -75.1474 217 -36.7816 218 -35.8056 219 -35.1379 220 -36.9860
221 -35.7659 222 -37.0731 223 -35.1686 224 -35.0604 225 -35.4443
226 -34.9006 227 -33.8306 228 -35.2788 229 -37.6299 230 -35.2548
231 -35.4328 232 -35.4123 233 -36.6779 234 -36.6449 235 -35.6027
236 -35.9895 237 -35.4020 238 -37.6490 239 -37.9989 240 -36.9097
241 -37.1807 242 -36.7395 243 -37.0956 244 -37.0155 245 -37.0322
246 -36.5531 247 -36.7921 248 -37.2157 249 -37.0634 250 -36.5532
251 -36.8808 252 -36.8815 253 -37.0792 254 -36.2669 255 -36.2039
256 -36.8672 257 -37.0123 258 -36.4828 259 -37.1336 260 -35.9565
261 -37.3333 262 -38.0851 263 -36.8683 264 -37.2435 265 -37.0093
266 -37.1351 267 -37.1718 268 -37.0186 269 -36.8156 270 -37.2083
271 -37.2732 272 -36.9337 273 -37.7382 274 -37.9350 275 -36.9891
276 -37.2016 277 -36.8702 278 -37.2140 279 -36.9364 280 -37.0551
281 -36.4754 282 -36.5952 283 -37.2496 284 -37.0834 285 -36.7121
286 -36.7971 287 -36.8112 288 -37.1262 289 -36.2515 290 -36.6657
291 -36.8633 292 -36.9998 293 -36.3700 294 -37.0387 295 -36.0001
296 -37.4148 297 -38.2254 298 -36.9304 299 -37.1339 300 -36.9183
301 -37.1307 302 -37.2724 303 -37.0090 304 -36.9554 305 -37.1559
306 -37.4021 307 -37.1715 308 -36.5741 309 -36.5568 310 -36.6683
311 -36.7795 312 -36.7345 313 -36.8009 314 -36.5916 315 -36.6285
316 -36.6576 317 -36.3025 318 -36.1590 319 -36.4772 320 -37.0634
321 -36.9671 322 -37.1314 323 -36.3414 324 -36.4401 325 -36.4026
326 -35.4700 327 -35.4567 328 -35.4611 329 -37.6333 330 -38.0444
331 -37.9860 332 -36.8512 333 -36.7195 334 -36.8427 335 -37.5602
336 -37.4566 337 -37.2074 338 -37.1263 339 -37.1223 340 -37.2899
341 -36.5199 342 -36.6170 343 -36.4890 344 -37.1639 345 -37.1985
346 -37.2619 347 -36.6666 348 -36.6723 349 -36.6139 350 -36.6724
351 -36.6030 352 -36.5133 353 -36.9847 354 -36.9370 355 -36.9202
356 -36.5392 357 -36.6330 358 -36.4813 359 -36.8528 360 -36.8410
361 -37.0000 362 -36.4610 363 -36.5367 364 -36.5018 365 -37.4041
366 -37.5912 367 -37.5318 368 -37.1367 369 -37.2046 370 -37.3301
371 -39.2016 372 -36.7082 373 -36.9969 374 -39.7426 375 -39.5535
376 -38.9518 377 -39.7404 378 -36.3614 379 -36.5081 380 -36.2550
E-fermi : 0.5660 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6282 2.00000
2 -21.1893 2.00000
3 -20.6611 2.00000
4 -20.5538 2.00000
5 -20.5194 2.00000
6 -20.4064 2.00000
7 -20.3208 2.00000
8 -20.2721 2.00000
9 -20.2444 2.00000
10 -20.2075 2.00000
11 -20.1942 2.00000
12 -20.1519 2.00000
13 -20.1315 2.00000
14 -20.1263 2.00000
15 -20.1030 2.00000
16 -20.0747 2.00000
17 -20.0173 2.00000
18 -19.9204 2.00000
19 -19.8725 2.00000
20 -19.8334 2.00000
21 -19.8044 2.00000
22 -19.7837 2.00000
23 -19.7466 2.00000
24 -19.7310 2.00000
25 -19.7011 2.00000
26 -19.6977 2.00000
27 -19.6808 2.00000
28 -19.6455 2.00000
29 -19.6367 2.00000
30 -19.6042 2.00000
31 -19.5806 2.00000
32 -19.5626 2.00000
33 -19.5261 2.00000
34 -19.4682 2.00000
35 -19.4638 2.00000
36 -19.4346 2.00000
37 -19.4291 2.00000
38 -19.4096 2.00000
39 -19.3551 2.00000
40 -19.3358 2.00000
41 -19.3046 2.00000
42 -19.3016 2.00000
43 -19.2867 2.00000
44 -19.2805 2.00000
45 -19.2292 2.00000
46 -19.2206 2.00000
47 -19.2035 2.00000
48 -19.1967 2.00000
49 -19.1871 2.00000
50 -19.1531 2.00000
51 -19.1294 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
19.122 26.683 0.002 0.011 -0.014 0.004 0.021 -0.026
26.683 37.239 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.507 -3.341 0.134 -0.996 -1.075 -0.054 0.391 0.462
-3.341 1.632 -0.115 0.567 0.865 0.041 -0.212 -0.335
0.134 -0.115 3.299 0.091 -0.260 -0.842 -0.018 0.058
-0.996 0.567 0.091 3.634 0.622 -0.018 -0.941 -0.303
-1.075 0.865 -0.260 0.622 4.430 0.057 -0.299 -1.337
-0.054 0.041 -0.842 -0.018 0.057 0.224 0.002 -0.011
0.391 -0.212 -0.018 -0.941 -0.299 0.002 0.259 0.125
0.462 -0.335 0.058 -0.303 -1.337 -0.011 0.125 0.422
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5192.09177 -8301.92771 -4977.15376 657.24115 -1731.69581 994.46117
Hartree 13014.14315 10481.98788 12494.61876 421.96775 -1735.05655 483.55485
E(xc) -4966.91750 -4968.56265 -4965.63321 1.44786 0.61021 1.11684
Local -22775.13122-17178.08775-22392.04952 -1045.30552 3519.38062 -1400.89983
n-local -577.70292 -581.08144 -542.30457 -12.08735 -3.99064 8.61271
augment 254.64700 256.65501 245.92271 0.61926 -2.23853 -5.00229
Kinetic 19037.51159 19120.89818 18899.37768 -20.22000 -37.17534 -95.10585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.9047861 -160.4815900 -227.5850234 3.6631481 9.8339578 -13.2623967
in kB -62.2251525 -50.9736981 -72.2877326 1.1635241 3.1235558 -4.2125293
external PRESSURE = -61.8288611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.398E+02 0.333E+02 0.436E+02 -.432E+02 -.360E+02 -.470E+02 0.331E+01 0.263E+01 0.334E+01 0.175E-03 -.400E-04 0.671E-03
0.339E+02 -.169E+02 -.137E+02 -.371E+02 0.184E+02 0.180E+02 0.319E+01 -.147E+01 -.438E+01 0.153E-03 -.375E-03 0.877E-03
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-----------------------------------------------------------------------------------------------
-.161E+02 0.153E+02 0.280E+02 -.210E-11 -.334E-12 0.236E-11 0.162E+02 -.153E+02 -.280E+02 -.887E-02 0.743E-02 0.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64199 1.47903 17.06653 0.079649 0.002251 -0.012015
4.49501 1.47390 6.58105 -0.073391 0.039355 -0.023887
16.87249 4.72234 0.64551 0.024197 -0.016710 -0.023918
5.32377 4.12190 5.04188 -0.054577 0.004656 -0.075916
1.67745 1.81254 9.00100 0.095728 0.016295 0.031279
4.78703 1.79698 13.44568 -0.130910 -0.010983 -0.001691
1.61272 4.66615 10.60786 -0.108145 0.021660 -0.032087
4.59634 4.61590 11.98102 0.035204 -0.007929 -0.032763
0.26129 7.88345 17.00520 -0.000150 -0.005744 0.036383
4.33106 7.12917 6.13922 -0.052656 0.011259 -0.000979
1.15842 10.23255 2.22784 -0.013991 0.027863 0.052530
4.19936 9.48778 3.75081 0.107863 0.039801 -0.023956
1.45996 6.44274 7.93336 0.016033 0.081792 -0.005389
4.91983 6.83740 14.41366 -0.074486 0.015244 0.029773
5.04956 9.97838 13.84737 0.030536 0.022835 0.025016
1.38288 13.25132 0.04726 0.056867 -0.011490 -0.002584
4.47470 13.77766 7.04342 -0.078155 0.002424 0.020179
1.68484 15.88236 2.19121 -0.051558 -0.012812 0.005832
4.12327 15.98380 4.64144 0.118578 0.005952 -0.004763
1.45574 14.59358 7.97510 0.032367 0.006099 0.034835
4.39589 13.02411 14.77656 -0.009387 0.009444 -0.002025
1.58268 16.18383 10.72109 -0.065801 0.026751 0.064503
4.61684 15.86538 12.36392 0.075001 -0.007749 -0.010573
6.86890 2.10347 15.67781 0.008465 0.018938 0.075186
9.96651 1.59510 6.51650 -0.070965 -0.033967 0.023789
7.05279 5.23220 2.92769 -0.066640 -0.016189 0.029553
9.73524 4.05795 4.25640 0.078656 -0.026701 0.017414
7.24964 1.45429 8.41444 0.113255 -0.024800 -0.018991
9.84439 2.03754 14.59509 -0.068760 -0.030104 0.040369
7.49695 4.33577 9.97734 -0.136535 0.040397 -0.115296
9.77565 4.37165 12.41255 0.120527 -0.154124 -0.142669
7.22268 6.99803 0.31130 0.033346 0.026169 0.021589
9.97061 7.34773 5.63458 -0.128317 -0.034375 -0.032614
6.98199 9.88494 1.99965 -0.113078 0.054577 -0.027508
9.73091 10.16891 3.86400 0.091989 0.029575 -0.034426
7.62982 6.85294 7.88197 0.048354 0.011527 -0.091565
7.61253 11.17493 11.29924 -0.045460 -0.050186 -0.016613
10.23931 11.37301 12.83836 0.104688 -0.005590 -0.002670
7.14618 12.19052 16.58865 0.170020 0.071742 -0.003345
10.22954 13.24640 6.56321 -0.058887 0.004140 0.007215
7.11105 15.96731 3.31609 -0.174153 0.018105 -0.108871
9.98084 15.98332 4.67457 0.036718 -0.005721 -0.081597
7.45078 13.64398 8.59974 0.055783 -0.036198 -0.007790
10.19387 13.78769 14.74887 -0.151147 -0.150867 0.007668
7.33225 16.14011 10.58604 -0.118472 -0.067846 -0.033809
9.55473 16.50255 12.99099 0.097670 -0.024741 0.052937
12.29806 1.15108 16.68795 0.066321 -0.102054 0.041045
15.95055 1.31405 7.48931 -0.070305 -0.004490 0.013085
14.06671 3.25285 1.45475 0.003474 0.067833 0.037966
15.37322 2.99213 4.61776 -0.034017 -0.001737 0.000622
12.89345 1.79722 8.93053 0.034236 -0.007871 -0.009043
15.42025 0.14975 15.53734 -0.023202 -0.027670 -0.050923
12.99969 3.86470 11.40183 0.021654 -0.002098 0.009429
15.87069 5.01633 12.22822 0.109685 0.038186 0.004693
13.22368 8.02304 16.93230 0.003291 0.129628 -0.058954
16.98433 5.51823 5.53754 -0.091642 0.070228 -0.045617
12.13124 10.55516 1.50866 -0.077222 -0.020282 0.015571
16.78551 10.30757 5.12133 0.019691 0.055468 -0.054174
15.25964 8.17024 14.35556 -0.064335 -0.001926 0.047391
12.33445 12.14132 11.06670 -0.071888 -0.037130 -0.048728
14.89679 11.26915 12.90458 0.092477 -0.012274 -0.055486
12.58744 13.57302 16.79846 0.043994 -0.038186 0.033682
16.01963 13.07631 6.76053 -0.081216 -0.053270 0.010434
11.94862 16.26043 1.98734 -0.065090 -0.056840 0.001599
14.34905 13.41712 4.27440 -0.006046 -0.043864 -0.073584
13.15598 13.25692 8.45729 0.083361 -0.047077 -0.005706
15.62575 13.28292 15.23731 -0.065148 0.037687 0.012192
13.61539 15.77247 10.64691 -0.062178 -0.034212 0.029584
16.15512 15.95011 12.69715 0.097489 0.012466 0.039651
1.36727 0.56691 1.55000 -0.019940 0.017159 0.036047
0.90520 3.41518 0.01485 -0.052770 0.010832 -0.027262
4.02370 5.42898 5.36793 -0.009240 -0.043792 0.076734
3.20590 2.14292 7.86493 -0.028496 -0.052784 -0.024990
5.79545 5.01981 10.57137 0.044055 -0.017298 0.076335
17.04807 9.11518 1.21517 -0.006693 -0.068205 0.022370
2.77657 9.21447 2.49169 0.002882 -0.014332 -0.061443
2.81398 7.56510 7.26089 0.009033 -0.074573 -0.019389
17.12289 8.38948 9.13835 0.027672 0.009910 -0.036329
3.96155 11.55774 13.54771 -0.028684 0.000359 -0.027420
6.42100 10.12582 12.42939 0.006689 0.039308 0.017795
16.91491 8.50476 15.23883 0.060041 -0.006636 -0.035273
1.44903 12.03011 1.54992 -0.063555 0.007369 0.026957
4.78672 14.80913 13.98827 -0.051993 0.032396 0.012233
3.11925 15.33705 11.36232 0.004761 -0.058831 -0.036628
3.00910 12.98133 16.23937 -0.068406 -0.014033 -0.036619
10.47653 5.76141 4.69472 -0.039021 0.027475 -0.036833
11.49901 4.95579 11.70112 -0.061599 -0.018155 0.041002
8.53167 2.91929 15.57574 0.028496 -0.012396 -0.083317
10.14639 11.46229 5.54348 -0.045880 -0.024618 0.020293
5.80514 7.27499 7.38570 -0.023015 -0.012352 0.058410
6.46974 6.74928 15.62238 0.052713 0.003591 -0.037365
6.87614 12.26493 9.84825 -0.017960 0.050033 0.017459
8.78448 12.88358 15.52856 0.016872 0.058573 0.076893
15.83850 1.44046 5.57677 0.050731 -0.007999 0.002742
15.29048 2.54467 2.70146 0.055982 -0.000547 0.009772
14.65493 2.32190 8.38882 -0.032036 -0.032909 -0.043566
11.64109 2.01431 7.39558 0.053687 -0.002547 -0.047335
12.69146 0.12837 9.88089 0.002331 0.058872 0.070720
15.37450 6.33731 13.63550 -0.041485 0.009057 -0.033437
13.54581 0.37035 15.51429 -0.022615 0.015637 0.040068
11.74824 6.99218 7.66405 0.016900 -0.069867 0.010364
14.65657 9.40056 13.02683 0.007961 -0.002332 -0.044712
11.79430 11.93673 0.23469 -0.013085 0.024544 0.028521
15.58488 14.27284 5.41625 0.053240 0.065392 -0.010972
12.64451 14.64718 1.25103 -0.029500 -0.003103 0.023100
16.37129 14.38500 13.79234 -0.042385 -0.032010 -0.038395
6.79891 4.16667 6.13650 0.050397 0.003001 0.067273
3.44572 2.11665 14.68436 0.103080 -0.005154 -0.035586
3.40414 6.40086 15.41056 0.100682 0.020714 -0.005043
4.69082 9.80288 15.71281 -0.016831 -0.000927 -0.039049
1.37600 15.81617 6.57851 0.009668 -0.032469 -0.016582
7.09068 6.82689 3.84357 0.047800 -0.013478 0.006642
7.61855 10.48284 15.85055 -0.086080 0.028499 -0.000482
7.41740 15.85007 1.53240 0.035627 0.007256 0.056936
15.55697 16.72442 8.03503 0.044329 0.001668 -0.019576
13.07589 4.74999 1.82606 -0.033459 -0.078033 0.048744
15.87227 16.00041 16.78874 0.009116 -0.001240 0.016663
13.32540 2.60181 12.73688 0.011948 -0.009957 -0.004278
0.55214 6.59078 4.23893 0.050386 -0.071421 0.046496
15.18915 9.39754 4.84290 -0.003617 -0.037783 0.075315
11.03172 13.47401 10.75356 0.013495 0.057533 0.057181
15.23417 13.02049 2.66736 -0.006198 0.064997 0.076201
12.82612 15.26844 12.26858 0.008906 0.027371 -0.059128
4.40974 11.95791 6.73965 0.076198 0.008154 -0.017085
8.12333 8.20762 9.04267 -0.060674 0.007267 0.050432
13.25210 17.02452 3.07777 0.074098 0.031342 0.000939
13.74705 3.77668 5.09025 0.055361 -0.001966 0.001890
11.37578 6.90384 15.33294 -0.004040 0.019562 -0.078032
4.66075 2.62531 5.40590 -0.011254 0.001345 0.006734
5.77754 4.27392 3.43419 -0.002620 0.016043 0.028530
0.34409 1.70342 8.04543 -0.034957 0.007914 -0.033656
1.79559 0.52036 10.02363 0.000941 -0.007033 0.014961
4.75008 3.01549 12.34461 -0.003013 0.013516 -0.001479
1.51000 3.14349 9.98796 0.004430 -0.001267 -0.007771
4.95501 5.61765 13.24561 0.015463 0.011451 0.018421
2.96401 4.80986 11.54521 0.053354 0.011516 0.038965
16.29527 1.39538 16.27281 -0.044167 0.009294 -0.020681
16.82427 6.26409 0.05888 -0.007177 0.013456 -0.002355
4.31767 8.26973 4.89436 0.004709 -0.019707 0.021665
5.63081 9.69139 2.96299 -0.025983 -0.016594 0.012580
0.94881 5.35353 6.79470 0.045894 -0.026069 0.046838
1.85400 5.69001 9.33069 0.001722 -0.033300 0.054296
4.76580 8.28960 13.57864 -0.006970 -0.015332 -0.012053
0.07934 7.35253 8.19868 -0.000736 -0.013314 -0.017585
4.28034 14.66015 5.60955 -0.011909 0.005444 0.001606
1.66090 14.75182 0.95069 0.002885 0.006424 0.006558
4.07887 0.13832 5.63757 -0.008803 -0.026561 -0.018126
5.62371 16.06042 3.83746 0.007564 -0.010047 0.015783
3.01386 15.91023 3.37712 -0.027672 -0.003399 -0.028751
3.08044 14.09675 7.95119 0.053726 -0.012514 -0.031448
0.22799 13.47518 7.69736 0.051073 0.019129 0.031661
1.10864 15.18498 9.47242 -0.007878 -0.026778 -0.071825
4.55368 0.32373 12.76116 -0.002754 0.002733 -0.008983
5.90984 15.72490 11.29780 0.005719 0.024133 0.003274
16.98534 13.16279 16.30557 -0.014571 -0.001656 -0.001612
9.65946 2.88701 5.48096 -0.012664 0.016507 -0.017795
8.38936 4.29162 3.32176 -0.056529 0.001857 -0.034853
8.62969 1.34454 7.47124 0.002043 0.020223 0.007260
5.92500 1.23609 7.41291 0.004599 -0.013156 -0.001476
7.23017 0.30523 9.59319 0.003340 0.014957 -0.012024
10.15884 2.86528 13.20607 -0.033265 0.082880 0.009429
7.20173 2.90282 9.16149 0.010065 0.009566 0.007811
9.15123 5.38601 13.44182 -0.007560 0.030167 0.012841
8.72466 4.10843 11.03893 0.097040 0.011914 0.130285
6.25186 1.79543 14.17839 0.047932 0.002707 -0.009533
6.87609 5.67996 1.33199 0.004214 0.017529 -0.035404
9.83692 8.69284 4.65602 0.003030 -0.009477 0.004246
7.03263 8.42313 1.15374 0.008106 -0.058780 -0.016728
10.91404 10.33794 2.66791 0.000847 0.001568 0.011066
8.28149 10.09920 3.07452 -0.000259 0.001336 0.016273
8.65067 6.97906 6.56337 0.010542 0.006592 0.033097
7.85837 5.44007 8.74747 -0.005989 -0.035818 0.055618
10.10545 10.05232 13.80394 0.013122 -0.019828 -0.017584
10.83768 12.62625 13.70138 0.037793 0.026751 0.010183
11.31613 10.95593 11.63224 -0.036287 0.031145 0.037266
8.79212 11.87467 12.23374 -0.006233 0.036781 -0.016480
8.85310 6.92581 0.03561 0.010168 -0.031088 -0.004985
6.87493 11.19549 1.06924 -0.020948 -0.061970 0.029766
10.27263 14.61616 5.54790 0.004273 -0.017446 0.015008
10.18988 0.20777 5.54854 0.001663 0.032312 0.030383
10.69061 16.02928 3.15987 0.009788 0.007998 0.029396
8.30856 15.92897 4.34736 0.107871 -0.005512 0.087331
8.82169 13.37493 7.56635 0.000589 0.003994 -0.004865
6.00966 14.02833 7.73027 -0.001381 0.017726 -0.011675
9.76220 15.09414 13.81601 0.000726 0.065943 -0.054126
7.81250 14.92777 9.56540 -0.007145 0.049298 0.046792
9.32553 0.52592 14.12342 0.012793 0.021798 -0.021340
8.39120 16.36835 11.82340 -0.003540 0.017509 0.001945
5.76838 12.65940 15.62134 -0.045438 -0.004129 -0.023373
11.64758 0.18776 0.72878 0.020385 0.055918 -0.078279
13.23611 2.28448 0.45908 -0.027087 -0.025697 -0.033760
16.60583 4.08167 4.83048 -0.007810 -0.003172 -0.000200
12.61748 3.04098 10.00466 0.000308 0.003585 -0.017887
0.18404 5.10899 11.38934 -0.002005 -0.019471 0.002385
14.50314 4.72988 11.30730 -0.110963 -0.030047 -0.046297
11.14805 1.80143 15.70036 -0.028138 0.040498 -0.034994
14.28574 7.45470 0.94197 0.111853 -0.071670 0.048013
12.46681 9.25901 0.51269 0.015991 -0.035941 -0.024421
16.43195 11.67890 5.98735 -0.003248 -0.000849 -0.011128
0.41605 10.55926 3.71446 -0.014166 -0.022208 0.016853
15.59946 6.13421 6.19669 0.045242 -0.059724 -0.095865
11.21225 7.79960 6.62062 0.030612 0.034512 0.032591
15.25384 11.88721 14.40743 0.008082 -0.006301 0.006159
16.25273 11.55521 11.97619 -0.059627 -0.035767 0.115543
13.64073 12.04594 12.11360 0.027803 0.022210 0.024810
14.09392 8.35495 15.56537 0.000839 -0.033151 0.008449
12.16959 6.83453 16.52569 0.021183 -0.028626 0.028223
14.57309 12.94169 7.62541 0.002049 0.022385 -0.002733
11.72870 13.34006 7.47268 -0.005788 0.003262 -0.006347
12.95418 11.98999 9.51658 -0.020464 0.022199 0.043477
13.51010 14.60823 9.39231 0.003317 0.015004 0.009084
15.85589 17.08548 13.91564 -0.015646 0.000604 0.026524
0.46220 16.23835 11.96122 0.021591 -0.006655 -0.027003
15.14146 16.00611 11.36160 -0.036599 0.004626 -0.037271
14.17483 13.51954 16.12033 0.018084 -0.013453 -0.014961
11.52988 14.18801 15.67984 0.047372 0.044344 0.002156
16.92386 4.80336 2.12400 0.009914 -0.005356 0.013486
1.60742 0.97662 16.06349 -0.029218 0.014818 0.036032
3.93176 10.74133 4.48685 0.011205 -0.009446 -0.005876
0.19525 8.00274 10.18754 0.029290 -0.008138 0.028598
1.71719 7.63256 17.03937 0.007033 -0.005670 0.020978
16.09089 8.76730 9.12683 -0.004395 -0.004517 -0.023610
6.95466 0.80631 16.42779 0.015434 0.007000 -0.000955
5.90276 2.96911 16.43577 0.033875 -0.015330 -0.025215
10.71618 3.42749 3.31708 -0.024861 0.009383 0.033837
8.33532 10.11088 10.56114 -0.018186 0.014855 0.018621
7.05505 13.36036 0.40372 -0.004337 -0.005532 0.013018
10.77052 16.86233 12.23994 -0.040891 0.001528 0.034908
15.38222 4.12895 0.43238 -0.014171 -0.005500 -0.003386
16.09397 3.80776 13.07333 0.018544 -0.009666 0.008418
0.59595 9.55196 6.01513 0.033753 -0.013290 0.024763
13.34373 10.76206 2.33678 0.040940 0.003333 0.042902
12.14008 7.65906 8.44438 0.031090 0.015748 0.038991
12.58072 6.37306 7.28273 -0.032852 0.011143 0.034601
13.16195 14.29970 4.08656 -0.009608 0.003164 -0.010887
0.55469 15.53655 3.10086 0.030510 0.006657 -0.040440
13.80110 12.16636 4.87822 0.014543 0.018800 -0.013006
0.91011 1.01447 2.45688 0.032151 -0.015594 -0.043739
1.87149 3.64346 0.49925 0.058220 0.013487 0.043099
3.25393 4.96541 6.01067 0.048621 0.015958 -0.048597
2.79124 3.00105 7.29910 -0.020600 0.023355 -0.021820
5.98208 6.10360 10.69057 0.002712 0.007664 0.001150
16.24347 9.78096 0.85965 -0.038157 0.019509 -0.028373
2.41693 8.17583 2.61696 0.003005 0.003633 -0.002575
2.23298 8.29549 6.66805 -0.034737 0.026517 -0.029067
2.88757 11.35227 13.71426 0.019880 -0.001101 -0.026703
5.79081 9.61605 11.66732 -0.042321 -0.022023 -0.048679
0.57217 8.18018 14.59536 -0.054491 0.016343 0.050532
0.85241 12.59038 2.29578 0.037349 -0.017962 -0.043672
5.86000 14.88742 14.24623 0.033073 -0.001530 0.039609
2.69294 14.46587 11.89746 0.021892 0.014540 -0.020826
3.06604 11.88209 16.38802 -0.001894 -0.002681 -0.007868
10.74684 6.10183 3.67279 -0.024511 -0.003078 0.026648
11.29633 5.49020 10.75617 -0.022198 0.012411 -0.023716
8.43445 3.90472 15.07145 -0.018584 -0.007094 0.020563
11.19672 11.12527 5.64879 0.014244 0.002157 0.021063
5.85736 8.37971 7.49648 0.001519 0.001555 0.002499
6.78888 5.69499 15.47761 -0.008302 -0.003099 0.009639
6.41572 11.46275 9.23839 -0.025624 -0.019110 -0.030850
9.36351 11.94816 15.64180 0.022646 -0.007501 -0.011616
16.81017 1.09363 5.17351 -0.043881 0.014948 0.032337
15.21573 1.45033 2.63761 -0.005515 0.000328 -0.001994
14.56375 3.34883 7.99772 -0.008029 0.004049 -0.002267
12.33263 1.81193 6.54910 -0.052662 0.010489 0.055080
11.95118 16.72511 9.27325 -0.046406 -0.019540 -0.045192
15.88854 5.83476 14.47912 0.037847 -0.021152 0.046659
13.33518 0.90822 14.57506 -0.025815 0.014648 -0.019156
13.56531 9.21384 13.03244 -0.003756 0.006860 -0.023020
11.55054 11.36021 16.46327 -0.024608 -0.009200 -0.022977
15.14579 15.18837 5.83547 0.016490 -0.022695 -0.017816
12.40696 13.89050 2.02093 0.017451 0.012982 -0.020980
16.66884 13.56189 13.11336 -0.017900 0.012824 0.017448
2.37342 1.04042 1.50721 -0.002309 -0.006815 0.023004
1.01380 3.64543 16.09220 -0.024555 0.002480 0.015604
3.52064 5.62337 4.40779 -0.042043 0.005345 -0.057569
3.91143 2.61332 8.57644 0.051914 0.024556 0.047273
5.21247 4.94070 9.63600 -0.050815 -0.005102 -0.063908
16.56850 8.53352 2.02567 0.033311 0.019544 -0.037180
3.27262 9.21672 1.49848 -0.039629 0.001914 0.050325
3.19513 8.15059 8.11559 0.030507 0.021779 0.035386
4.05921 11.91693 12.50919 -0.019722 -0.001023 0.010956
7.14765 9.32906 12.68525 0.020372 -0.009921 0.021742
17.00887 9.60504 15.31692 0.000657 0.004548 0.006444
2.49309 12.22457 1.86736 0.042067 0.003884 0.033132
4.29317 15.47855 14.72584 0.021691 -0.016600 -0.035802
3.56612 14.90341 10.44674 -0.041360 0.016734 0.038463
3.65421 13.36069 17.05728 0.049680 0.016714 0.045891
11.45325 5.51658 5.15086 0.057848 -0.007191 0.041372
11.76646 5.74372 12.42686 0.034982 0.025050 0.018244
8.86818 3.09821 16.60887 0.039417 0.010131 0.039527
9.60820 10.85889 6.30250 0.036803 0.019763 -0.038756
5.27288 6.97275 8.31500 0.045648 0.012788 -0.044977
7.26030 7.30312 15.07397 -0.044573 -0.018974 0.035171
6.00831 12.82015 10.26408 0.038236 -0.011701 -0.034606
8.25484 12.70088 14.56912 -0.026907 -0.011055 -0.071120
15.11308 0.65340 5.29947 -0.023266 -0.012946 -0.025346
16.30862 2.77654 2.33683 -0.044159 -0.008805 0.036263
15.10116 2.46656 9.39109 0.048355 0.007427 0.054296
11.58074 3.12205 7.40528 0.002690 0.004073 -0.008037
12.09041 0.48387 10.74503 0.040648 -0.017752 -0.049885
14.32675 5.97689 13.72982 0.008437 -0.001097 -0.021067
13.18210 16.49173 15.31997 -0.006078 -0.012807 -0.010991
15.00982 9.02258 12.04849 -0.030396 0.008964 0.036890
10.81255 12.37964 0.50624 0.026990 -0.005720 -0.028026
16.46641 14.55733 4.81786 -0.059485 -0.016584 0.053544
13.71766 14.84584 1.42417 0.027283 0.011523 0.030042
0.17982 14.69928 14.29013 0.049745 0.010254 0.045719
6.47730 4.19560 7.18494 0.032427 -0.001869 -0.046987
7.37037 3.24167 5.99841 -0.003355 0.007843 0.014647
7.48286 5.00416 5.96818 -0.013648 -0.012371 0.015199
3.54242 3.12925 15.10170 0.004722 0.001755 0.005923
2.45772 2.02512 14.21589 -0.055516 -0.003962 -0.033799
3.49846 1.39832 15.51226 0.016398 -0.002360 0.005319
3.30793 7.04944 16.28819 0.016191 0.000570 -0.009687
2.47970 6.45078 14.82158 -0.066923 0.005258 -0.052870
3.52821 5.36861 15.77406 0.000640 -0.005767 0.005552
5.12916 8.91207 16.17405 0.020842 -0.010384 0.020305
4.88383 10.66186 16.35559 0.020410 0.008765 0.010824
3.59627 9.63680 15.67300 -0.007470 -0.000015 -0.017490
0.37764 16.21523 6.39457 -0.025409 0.012745 -0.025299
2.05775 16.65650 6.74482 0.014835 0.011061 0.015956
1.69043 15.29350 5.66066 -0.027218 0.014336 0.036655
6.22672 7.42284 3.53950 -0.031049 0.016541 -0.028715
7.07447 6.73685 4.93175 0.020329 0.000242 -0.008650
7.98153 7.40575 3.56087 -0.030690 -0.015316 0.024854
6.93271 9.68618 16.13127 0.031707 0.002703 -0.025449
7.74042 10.50778 14.76011 -0.016650 -0.015323 0.014962
8.59855 10.19689 16.25914 0.052202 -0.014357 0.032573
7.23674 14.79286 1.19290 -0.013509 -0.040465 -0.020350
6.72770 16.49894 0.97750 -0.039971 0.022427 -0.034500
8.45819 16.11529 1.30137 -0.029169 -0.005447 0.028994
16.17224 15.91684 7.63823 -0.021642 0.024153 0.021374
15.66363 16.69357 9.12893 0.021612 -0.003365 0.014354
14.50764 16.49734 7.80225 -0.032857 -0.010688 -0.024691
12.23899 4.41030 2.46371 0.051321 0.017913 -0.046588
13.63478 5.53346 2.34846 0.027726 0.025862 0.025492
12.65128 5.17601 0.90611 -0.034429 0.018664 -0.042641
16.93278 15.72619 16.75055 -0.005715 -0.000824 0.023045
15.26190 15.09823 16.81497 -0.000807 0.000702 -0.012249
15.74825 16.50834 0.60505 0.023176 -0.007863 -0.014491
14.25018 2.03766 12.54220 -0.021936 0.008315 0.021806
13.42098 3.09288 13.71714 0.022728 -0.001168 0.010828
12.47199 1.91323 12.79358 0.009803 0.000691 -0.017761
0.92892 7.53886 4.64482 0.014313 0.017740 0.012390
1.38573 6.07968 3.73216 -0.046050 0.023952 0.038012
16.93764 6.82320 3.44568 -0.059003 0.017269 -0.063117
14.57017 9.91010 4.09511 -0.045243 0.025654 -0.049914
15.36039 8.36902 4.49716 -0.011600 0.003321 0.002121
14.60676 9.34090 5.77769 0.051907 0.006797 -0.060277
11.33711 14.37825 10.22557 -0.019277 -0.018715 0.012156
10.37212 12.91660 10.07001 -0.044801 -0.020415 -0.046501
10.41982 13.75891 11.61478 0.054104 -0.018036 -0.064297
15.69359 13.91922 2.22789 -0.017051 -0.018448 0.016185
16.04035 12.31060 2.89393 0.021359 -0.012998 0.020129
14.59230 12.55257 1.91564 -0.047148 -0.023107 -0.052619
13.38501 14.41637 12.67769 0.022254 -0.020147 0.023288
12.99953 16.12814 12.93381 0.021837 0.012547 0.012619
11.76974 15.03215 12.31444 0.009051 0.003847 -0.016740
3.45846 11.65538 6.29018 -0.051891 -0.016772 -0.040879
5.23147 11.60230 6.10112 -0.055223 0.025934 0.049069
4.48689 11.45975 7.71852 0.017848 -0.010746 0.009406
9.15273 8.06085 9.39607 0.048894 0.001270 0.038472
8.07278 9.19325 8.55947 -0.008566 0.004755 0.000750
7.47055 8.22532 9.92962 0.053188 0.000195 -0.062764
13.34998 16.44363 4.00394 0.022732 -0.005037 0.009401
14.23106 17.02559 2.57619 -0.062100 -0.002575 0.038423
12.97560 0.90429 3.34735 0.010106 -0.006338 -0.003651
13.66863 3.95142 6.16967 0.023487 -0.003299 -0.013596
13.67240 4.75757 4.60071 -0.017390 0.002335 0.001274
12.89020 3.16606 4.77320 -0.035111 -0.014144 -0.022251
15.80672 6.68674 6.98307 0.024915 0.020754 0.030819
10.98850 6.33329 8.12340 0.031772 0.018651 -0.028537
0.65491 9.22542 8.94913 -0.017807 -0.015525 0.022023
16.09168 11.86266 11.07009 -0.017978 0.013134 -0.034190
10.09148 9.17659 13.38384 0.002145 0.008455 0.001282
9.09058 6.43664 16.39148 -0.037533 0.032780 0.058562
15.03038 6.92147 0.59932 -0.033863 0.028994 0.026287
10.63369 7.71313 15.41138 -0.004330 -0.001851 -0.026194
12.01243 7.08627 14.44776 -0.055726 -0.007253 0.049294
10.85422 5.94964 15.17919 -0.006664 -0.008001 -0.004792
-----------------------------------------------------------------------------------
total drift: 0.060043 -0.005107 0.049522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4615743093 eV
energy without entropy= -2279.4976066128 energy(sigma->0) = -2279.47358508
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3776127E-01 (-0.6680021E+00)
number of electron 1204.0000366 magnetization
augmentation part 54.0326323 magnetization
free energy = -0.227942381984E+04 energy without entropy= -0.227945690348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1442713E-01 (-0.2724467E-01)
number of electron 1204.0000366 magnetization
augmentation part 54.0285944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
0.8976
free energy = -0.227943824698E+04 energy without entropy= -0.227946525208E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1016141E-01 (-0.1692146E-02)
number of electron 1204.0000366 magnetization
augmentation part 54.0267036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
1.0278 1.6599
free energy = -0.227942808556E+04 energy without entropy= -0.227945187583E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7727484E-02 (-0.1666100E-02)
number of electron 1204.0000366 magnetization
augmentation part 54.0266161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
1.8723 0.9379 0.9379
free energy = -0.227942035808E+04 energy without entropy= -0.227944384864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7618236E-03 (-0.9277974E-03)
number of electron 1204.0000366 magnetization
augmentation part 54.0264851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
2.0297 0.9967 0.9967 0.6399
free energy = -0.227941959626E+04 energy without entropy= -0.227944308286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5054995E-03 (-0.2453299E-03)
number of electron 1204.0000366 magnetization
augmentation part 54.0263293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2260
2.2576 1.0982 1.0982 0.8379 0.8379
free energy = -0.227941909076E+04 energy without entropy= -0.227944257449E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.5546489E-03 (-0.2016418E-04)
number of electron 1204.0000366 magnetization
augmentation part 54.0263919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.4786 1.7202 0.9817 0.9817 0.9823 0.8830
free energy = -0.227941853611E+04 energy without entropy= -0.227944201869E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.3677155E-03 (-0.5307609E-04)
number of electron 1204.0000366 magnetization
augmentation part 54.0261704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
3.1889 2.1111 0.8965 0.8965 1.1685 0.8388 0.8388
free energy = -0.227941816839E+04 energy without entropy= -0.227944165639E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.7437318E-04 (-0.3735473E-04)
number of electron 1204.0000366 magnetization
augmentation part 54.0265018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
3.3594 2.0601 0.9379 0.9379 1.3119 0.9904 0.7701 0.7701
free energy = -0.227941809402E+04 energy without entropy= -0.227944158049E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1552644E-04 (-0.2971389E-04)
number of electron 1204.0000366 magnetization
augmentation part 54.0263025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
3.3391 2.2604 0.9251 0.9251 1.0978 1.0978 0.7595 0.7595 0.7438
free energy = -0.227941810955E+04 energy without entropy= -0.227944159639E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.4309535E-05 (-0.1021977E-05)
number of electron 1204.0000366 magnetization
augmentation part 54.0263025 magnetization
free energy = -0.227941810524E+04 energy without entropy= -0.227944159154E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4963 2 -89.9802 3 -90.2983 4 -88.6852 5 -89.6464
6 -88.8850 7 -90.0218 8 -89.2330 9 -89.2473 10 -88.8362
11 -89.0772 12 -88.8790 13 -89.4156 14 -88.6947 15 -88.5976
16 -89.8808 17 -89.9077 18 -90.1361 19 -91.0290 20 -89.5881
21 -88.6664 22 -89.4992 23 -89.0160 24 -88.1572 25 -90.1176
26 -89.0480 27 -89.2854 28 -90.0525 29 -89.0480 30 -89.1561
31 -87.5806 32 -89.1102 33 -89.3435 34 -89.1771 35 -90.0171
36 -88.8648 37 -88.5459 38 -89.3071 39 -88.0497 40 -90.6564
41 -91.4333 42 -90.9486 43 -90.1295 44 -89.0487 45 -89.8377
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5195.25467 -8297.40655 -4981.04205 654.20350 -1734.15655 905.89759
Hartree 13011.91708 10485.87573 12493.17325 418.90566 -1732.07361 480.70071
E(xc) -4966.73890 -4968.38827 -4965.45922 1.45665 0.60630 1.37586
Local -22770.11379-17186.39943-22387.12735 -1039.66257 3518.46269 -1323.03482
n-local -577.57518 -580.74489 -542.01926 -12.21211 -4.05395 2.72870
augment 254.63419 256.63865 245.90898 0.64826 -2.23924 -4.39679
Kinetic 19036.68596 19119.89455 18898.27551 -20.01940 -37.00351 -89.25751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.8084282 -160.8933292 -228.6532509 3.3199954 9.5421270 -25.9862492
in kB -62.5121760 -51.1044786 -72.6270333 1.0545287 3.0308617 -8.2540011
external PRESSURE = -62.0812293 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.168E+02 0.155E+02 0.260E+02 -.764E-12 0.227E-12 -.139E-11 0.169E+02 -.155E+02 -.259E+02 -.220E-01 -.127E-01 -.351E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64584 1.47914 17.06595 -0.140306 0.020963 0.019000
4.49147 1.47580 6.57990 0.072103 -0.039286 0.050800
16.87365 4.72153 0.64435 -0.025933 0.040831 0.015546
5.32113 4.12212 5.03822 0.075882 -0.005347 0.140910
1.68207 1.81333 9.00251 -0.142955 -0.022827 -0.085605
4.78071 1.79645 13.44560 0.269862 0.051628 -0.018146
1.60750 4.66720 10.60632 0.176646 -0.029944 0.090824
4.59803 4.61551 11.97944 0.023269 0.038263 0.076414
0.26128 7.88317 17.00696 0.007106 -0.022287 -0.017327
4.32852 7.12971 6.13917 0.030399 -0.040534 0.021564
1.15775 10.23389 2.23037 -0.001700 -0.041175 -0.034378
4.20456 9.48970 3.74966 -0.139078 -0.073541 0.066528
1.46073 6.44669 7.93310 0.013461 -0.139189 0.034187
4.91623 6.83814 14.41510 0.135454 -0.040719 -0.061115
5.05104 9.97948 13.84858 -0.028546 -0.041817 -0.055437
1.38562 13.25076 0.04713 -0.062292 0.010959 0.004759
4.47093 13.77777 7.04440 0.086853 -0.005089 -0.010578
1.68235 15.88175 2.19149 0.037255 0.032377 -0.019716
4.12899 15.98409 4.64121 -0.157243 -0.023169 0.013191
1.45731 14.59387 7.97678 0.003453 -0.007615 -0.084230
4.39544 13.02456 14.77646 -0.100042 0.020715 -0.069613
1.57951 16.18512 10.72420 0.072301 -0.054312 -0.132452
4.62046 15.86501 12.36341 -0.060977 0.027616 -0.013459
6.86930 2.10438 15.68144 0.058981 0.020632 -0.115074
9.96308 1.59346 6.51765 0.082700 0.041187 -0.024317
7.04958 5.23142 2.92911 0.068226 0.034058 -0.088926
9.73904 4.05666 4.25724 -0.131736 0.030965 -0.047520
7.25510 1.45310 8.41352 -0.098188 0.045311 0.051580
9.84107 2.03609 14.59704 0.073695 0.136607 -0.150837
7.49036 4.33772 9.97178 0.305620 -0.077107 0.323299
9.78147 4.36422 12.40566 -0.304430 0.493098 0.496664
7.22429 6.99929 0.31234 0.016106 -0.103703 -0.085585
9.96442 7.34607 5.63301 0.181741 0.052830 0.056154
6.97654 9.88757 1.99832 0.097325 -0.237312 0.113579
9.73535 10.17033 3.86234 -0.091909 -0.044820 0.064978
7.63216 6.85350 7.87756 -0.058537 -0.053897 0.154376
7.61034 11.17251 11.29844 0.014669 0.045024 0.027236
10.24436 11.37274 12.83823 -0.152711 -0.031332 -0.024945
7.15438 12.19399 16.58849 -0.161833 -0.043743 -0.049659
10.22670 13.24660 6.56355 0.032129 0.009379 -0.013708
7.10265 15.96818 3.31084 0.525325 -0.020165 0.360200
9.98261 15.98305 4.67064 0.010225 0.037583 0.153872
7.45347 13.64224 8.59937 -0.023440 0.083076 0.028248
10.18658 13.78041 14.74924 0.244718 0.298820 -0.080477
7.32653 16.13684 10.58441 0.170302 0.156858 0.071145
9.55945 16.50135 12.99355 -0.133380 0.160971 -0.111887
12.30126 1.14616 16.68993 -0.097147 0.152271 -0.161362
15.94716 1.31383 7.48994 0.049020 0.003625 -0.017253
14.06688 3.25612 1.45658 -0.020767 -0.129612 -0.084630
15.37158 2.99204 4.61779 0.063897 -0.025618 0.004868
12.89510 1.79684 8.93010 -0.026708 0.036509 0.038723
15.41913 0.14842 15.53488 -0.016091 0.033842 0.080273
13.00074 3.86460 11.40228 -0.118640 0.031574 0.002625
15.87598 5.01818 12.22845 -0.200584 -0.048671 -0.054731
13.22384 8.02929 16.92946 0.085539 -0.273771 0.120878
16.97991 5.52162 5.53534 0.217780 -0.157040 0.039776
12.12751 10.55418 1.50941 0.093241 -0.035309 0.007123
16.78646 10.31025 5.11872 -0.010652 -0.071190 0.081910
15.25654 8.17015 14.35785 0.049584 0.003641 -0.046222
12.33098 12.13953 11.06435 0.086579 0.056446 0.071836
14.90125 11.26856 12.90190 -0.163324 -0.033028 0.135090
12.58956 13.57118 16.80009 -0.002892 0.042918 -0.035673
16.01571 13.07374 6.76103 0.130069 0.089235 -0.003488
11.94548 16.25768 1.98742 0.056530 0.109109 -0.017315
14.34876 13.41500 4.27085 0.002373 0.083386 0.078478
13.16000 13.25465 8.45701 -0.074574 0.069790 0.038426
15.62261 13.28474 15.23790 0.036608 -0.041010 -0.030509
13.61239 15.77082 10.64834 0.013599 0.058751 -0.038388
16.15982 15.95071 12.69906 -0.115875 0.007300 -0.071807
1.36631 0.56774 1.55174 0.052492 -0.040997 -0.095666
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14.60927 9.34122 5.77479 -0.060076 -0.006807 0.122746
11.33618 14.37735 10.22615 0.009371 0.045483 -0.016931
10.36996 12.91562 10.06777 0.063742 0.079495 0.075894
10.42243 13.75804 11.61168 -0.066433 0.043943 0.101574
15.69277 13.91833 2.22867 0.013004 0.044593 -0.001979
16.04138 12.30997 2.89490 -0.041424 0.047411 0.007778
14.59002 12.55146 1.91310 0.081431 0.069230 0.102057
13.38608 14.41540 12.67882 -0.029758 0.059147 -0.028411
13.00058 16.12875 12.93441 0.009800 -0.018083 -0.029297
11.77018 15.03234 12.31363 0.019115 0.012816 -0.014673
3.45596 11.65458 6.28820 0.112756 0.030918 0.036776
5.22880 11.60355 6.10348 0.106782 -0.037773 -0.072856
4.48775 11.45923 7.71898 0.018446 0.008616 -0.027815
9.15509 8.06091 9.39793 -0.089539 0.017540 -0.004570
8.07236 9.19348 8.55951 -0.011997 -0.011057 0.014148
7.47311 8.22533 9.92659 -0.088883 -0.002470 0.120318
13.35107 16.44339 4.00439 0.024632 0.016651 -0.014563
14.22806 17.02546 2.57805 0.118537 0.003908 -0.054735
12.97609 0.90399 3.34717 0.010406 0.020122 0.001992
13.66976 3.95126 6.16901 0.023156 -0.004025 0.007547
13.67156 4.75768 4.60077 -0.004703 -0.008719 0.005017
12.88850 3.16538 4.77212 0.062936 0.046166 0.017640
15.80793 6.68774 6.98456 -0.033747 -0.143113 -0.201606
10.99003 6.33419 8.12203 -0.036462 -0.051833 0.022273
0.65406 9.22467 8.95020 0.038716 0.041415 -0.012515
16.09081 11.86330 11.06844 0.046818 -0.097324 0.294544
10.09158 9.17700 13.38390 -0.000591 -0.082407 -0.032081
9.08877 6.43823 16.39431 0.036935 -0.091273 -0.144557
15.02874 6.92287 0.60059 0.227309 -0.163285 -0.103416
10.63348 7.71304 15.41011 -0.011934 0.007688 -0.025582
12.00974 7.08592 14.45014 0.055284 0.020268 -0.100346
10.85390 5.94926 15.17896 -0.008071 0.020898 -0.033971
-----------------------------------------------------------------------------------
total drift: 0.066287 -0.014266 0.070756
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4181052361 eV
energy without entropy= -2279.4415915419 energy(sigma->0) = -2279.42593400
d Force =-0.3672371E-01[-0.152E+00, 0.790E-01] d Energy =-0.4346907E-01 0.675E-02
d Force = 0.2530257E+01[ 0.217E+01, 0.290E+01] d Ewald = 0.2529831E+01 0.426E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.043469 1 .order 0.036724 -0.078955 0.152403
(g-gl).g = 0.790E-01 g.g = 0.790E-01 gl.gl = 0.000E+00
g(Force) = 0.790E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.30424 (harmonic = 0.34127) maximal distance =0.00249543
next E = -2279.473395 (d E = -0.01182)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4936770E-01 (-0.3235365E+00)
number of electron 1204.0000359 magnetization
augmentation part 54.0284264 magnetization
free energy = -0.227946747725E+04 energy without entropy= -0.227949086203E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8351231E-02 (-0.1322921E-01)
number of electron 1204.0000360 magnetization
augmentation part 54.0329795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
0.9164
free energy = -0.227947582848E+04 energy without entropy= -0.227949925832E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2678199E-02 (-0.5337029E-03)
number of electron 1204.0000359 magnetization
augmentation part 54.0322688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
1.0074 1.8854
free energy = -0.227947315028E+04 energy without entropy= -0.227949658799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1006272E-02 (-0.6859283E-03)
number of electron 1204.0000360 magnetization
augmentation part 54.0310450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2027
1.9652 0.8499 0.7930
free energy = -0.227947214401E+04 energy without entropy= -0.227949558870E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1143272E-03 (-0.1613567E-03)
number of electron 1204.0000360 magnetization
augmentation part 54.0314244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.1730 0.9325 0.9325 0.6833
free energy = -0.227947202968E+04 energy without entropy= -0.227949547192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7594345E-04 (-0.8101998E-04)
number of electron 1204.0000359 magnetization
augmentation part 54.0315674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.3387 0.9197 0.9197 0.8668 0.8668
free energy = -0.227947195374E+04 energy without entropy= -0.227949539772E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3168925E-04 (-0.8399324E-05)
number of electron 1204.0000359 magnetization
augmentation part 54.0317939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.4239 0.9284 0.9284 1.3273 1.1939 0.6563
free energy = -0.227947192205E+04 energy without entropy= -0.227949536714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3226337E-04 (-0.2282173E-05)
number of electron 1204.0000359 magnetization
augmentation part 54.0317097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3254
2.6981 1.9827 0.9317 0.9317 0.9927 0.9927 0.7480
free energy = -0.227947188979E+04 energy without entropy= -0.227949533803E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1594072E-04 (-0.2979797E-05)
number of electron 1204.0000359 magnetization
augmentation part 54.0317137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.9458 2.0706 0.9351 0.9351 1.1597 1.1597 0.8339 0.7253
free energy = -0.227947187385E+04 energy without entropy= -0.227949532405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.2874396E-05 (-0.2240019E-05)
number of electron 1204.0000359 magnetization
augmentation part 54.0317137 magnetization
free energy = -0.227947187097E+04 energy without entropy= -0.227949532241E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4926 2 -89.9765 3 -90.2978 4 -88.6768 5 -89.6420
6 -88.8926 7 -90.0152 8 -89.2537 9 -89.2526 10 -88.8324
11 -89.0673 12 -88.8659 13 -89.4109 14 -88.7170 15 -88.5938
16 -89.8755 17 -89.9158 18 -90.1427 19 -91.0204 20 -89.6026
21 -88.6615 22 -89.4874 23 -89.0099 24 -88.1777 25 -90.1239
26 -89.0527 27 -89.2885 28 -90.0615 29 -89.0861 30 -89.1621
31 -87.6431 32 -89.1364 33 -89.3340 34 -89.1632 35 -90.0091
36 -88.8502 37 -88.5438 38 -89.2904 39 -88.0041 40 -90.6579
41 -91.3912 42 -90.9549 43 -90.1210 44 -89.0125 45 -89.8586
46 -89.1755 47 -90.1130 48 -88.5443 49 -90.4902 50 -89.1421
51 -88.8767 52 -89.3122 53 -88.5401 54 -89.3704 55 -89.4614
56 -89.2689 57 -89.2491 58 -88.9806 59 -89.0384 60 -89.4059
61 -89.4651 62 -89.4840 63 -89.7223 64 -89.7951 65 -88.0792
66 -90.4222 67 -90.2112 68 -89.2894 69 -89.8268 70 -54.0429
71 -54.2504 72 -52.8426 73 -53.4270 74 -52.8576 75 -53.3239
76 -53.0839 77 -53.0741 78 -54.7543 79 -52.7258 80 -52.9663
81 -53.3639 82 -53.2408 83 -52.9044 84 -52.8334 85 -53.1015
86 -53.1968 87 -52.2291 88 -52.4607 89 -53.6654 90 -53.0838
91 -52.7869 92 -53.3786 93 -51.9150 94 -53.3709 95 -54.2003
96 -52.8624 97 -53.4087 98 -53.0975 99 -53.3620 100 -53.2671
101 -54.3842 102 -53.1374 103 -53.0979 104 -53.1444 105 -53.3722
106 -53.3480 107 -52.5660 108 -52.8832 109 -52.7193 110 -52.5302
111 -53.1328 112 -52.4179 113 -51.6158 114 -54.5486 115 -52.8295
116 -53.7404 117 -53.1753 118 -52.6409 119 -53.3532 120 -52.8762
121 -52.7950 122 -53.1641 123 -52.6499 124 -53.1204 125 -52.6277
126 -53.6075 127 -53.3866 128 -54.0444 129 -75.3046 130 -75.0416
131 -75.3025 132 -75.4295 133 -75.0587 134 -75.3791 135 -74.9054
136 -75.2306 137 -75.7043 138 -76.5063 139 -75.1840 140 -74.9337
141 -75.5643 142 -75.5553 143 -74.6214 144 -75.6824 145 -75.9837
146 -75.6621 147 -75.9858 148 -77.2949 149 -76.1113 150 -75.5377
151 -75.5252 152 -75.3274 153 -75.1244 154 -75.2052 155 -75.5619
156 -75.5410 157 -75.2846 158 -75.6264 159 -75.5809 160 -75.4265
161 -74.3611 162 -75.1604 163 -71.4716 164 -74.4131 165 -74.9790
166 -74.9840 167 -75.3272 168 -74.8460 169 -75.3923 170 -75.0257
171 -75.2442 172 -74.8933 173 -75.2631 174 -74.9392 175 -75.1507
176 -75.1368 177 -74.6573 178 -73.5226 179 -76.0592 180 -76.0015
181 -76.1010 182 -77.2587 183 -75.6343 184 -75.5422 185 -75.1913
186 -75.4027 187 -75.0732 188 -75.3764 189 -74.2088 190 -75.8358
191 -76.5047 192 -75.7148 193 -74.8818 194 -75.4977 195 -75.0220
196 -75.3980 197 -75.4672 198 -75.4162 199 -75.4981 200 -75.3622
201 -75.2671 202 -75.1206 203 -75.4857 204 -75.4105 205 -75.4416
206 -75.3537 207 -75.1616 208 -75.6270 209 -75.6057 210 -75.3862
211 -75.4304 212 -75.5156 213 -75.3669 214 -75.3426 215 -75.5216
216 -75.1778 217 -36.7734 218 -35.8197 219 -35.1571 220 -36.9836
221 -35.7632 222 -37.0766 223 -35.1531 224 -35.0423 225 -35.4469
226 -34.9173 227 -34.0233 228 -35.2721 229 -37.6210 230 -35.2380
231 -35.4313 232 -35.4245 233 -36.6499 234 -36.6406 235 -35.6121
236 -36.0047 237 -35.4185 238 -37.6626 239 -37.9854 240 -36.9228
241 -37.1747 242 -36.7078 243 -37.0893 244 -37.0240 245 -37.0296
246 -36.5810 247 -36.7997 248 -37.2263 249 -37.0926 250 -36.5741
251 -36.8921 252 -36.9131 253 -37.0824 254 -36.1682 255 -36.1176
256 -36.8737 257 -37.0043 258 -36.4479 259 -37.1370 260 -36.1028
261 -37.3335 262 -38.0772 263 -36.8524 264 -37.2396 265 -36.9795
266 -37.1102 267 -37.1537 268 -37.0140 269 -36.8505 270 -37.2159
271 -37.3025 272 -36.9515 273 -37.7419 274 -37.9386 275 -36.9746
276 -37.1861 277 -36.8246 278 -37.2274 279 -36.9599 280 -37.0502
281 -36.5020 282 -36.6055 283 -37.2450 284 -37.0916 285 -36.7461
286 -36.8125 287 -36.8319 288 -37.1091 289 -36.1468 290 -36.5971
291 -36.8855 292 -37.0033 293 -36.3520 294 -37.0616 295 -36.1349
296 -37.3982 297 -38.2276 298 -36.9013 299 -37.1117 300 -36.9130
301 -37.1158 302 -37.2650 303 -37.0158 304 -37.0091 305 -37.1750
306 -37.4174 307 -37.1703 308 -36.5714 309 -36.5482 310 -36.6639
311 -36.7750 312 -36.7173 313 -36.7981 314 -36.5903 315 -36.6046
316 -36.6514 317 -36.3228 318 -36.1906 319 -36.5058 320 -37.0538
321 -36.9597 322 -37.1376 323 -36.3378 324 -36.4451 325 -36.4147
326 -35.5664 327 -35.5515 328 -35.5358 329 -37.7101 330 -38.0857
331 -38.0484 332 -36.8519 333 -36.7065 334 -36.8255 335 -37.5674
336 -37.4362 337 -37.1799 338 -37.1321 339 -37.1297 340 -37.2961
341 -36.4848 342 -36.5711 343 -36.4438 344 -37.1605 345 -37.2124
346 -37.2437 347 -36.6579 348 -36.6785 349 -36.6355 350 -36.6904
351 -36.6032 352 -36.5477 353 -37.0073 354 -36.9486 355 -36.9215
356 -36.5342 357 -36.6295 358 -36.4862 359 -36.8474 360 -36.8675
361 -37.0057 362 -36.4321 363 -36.5248 364 -36.5054 365 -37.4033
366 -37.6082 367 -37.5340 368 -37.1312 369 -37.1980 370 -37.3147
371 -39.1861 372 -36.6972 373 -37.0134 374 -39.7371 375 -39.5703
376 -38.9349 377 -39.7512 378 -36.3189 379 -36.4752 380 -36.1714
E-fermi : 0.8615 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6556 2.00000
2 -21.2186 2.00000
3 -20.6602 2.00000
4 -20.5326 2.00000
5 -20.5030 2.00000
6 -20.4061 2.00000
7 -20.3426 2.00000
8 -20.2612 2.00000
9 -20.2492 2.00000
10 -20.2132 2.00000
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12 -20.1621 2.00000
13 -20.1465 2.00000
14 -20.1084 2.00000
15 -20.1034 2.00000
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17 -20.0200 2.00000
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19 -19.8768 2.00000
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22 -19.7802 2.00000
23 -19.7416 2.00000
24 -19.7226 2.00000
25 -19.7005 2.00000
26 -19.6837 2.00000
27 -19.6657 2.00000
28 -19.6457 2.00000
29 -19.6303 2.00000
30 -19.6167 2.00000
31 -19.5846 2.00000
32 -19.5667 2.00000
33 -19.5155 2.00000
34 -19.4847 2.00000
35 -19.4731 2.00000
36 -19.4408 2.00000
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38 -19.4016 2.00000
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40 -19.3275 2.00000
41 -19.3078 2.00000
42 -19.2999 2.00000
43 -19.2897 2.00000
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45 -19.2323 2.00000
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50 -19.1460 2.00000
51 -19.1313 2.00000
52 -19.1231 2.00000
53 -19.1084 2.00000
54 -19.0843 2.00000
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95 -12.7737 2.00000
96 -12.7412 2.00000
97 -12.7360 2.00000
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99 -12.6282 2.00000
100 -12.5667 2.00000
101 -12.5262 2.00000
102 -12.4874 2.00000
103 -12.4645 2.00000
104 -12.4266 2.00000
105 -12.4038 2.00000
106 -12.3750 2.00000
107 -12.3432 2.00000
108 -12.3139 2.00000
109 -12.2908 2.00000
110 -12.2719 2.00000
111 -12.2323 2.00000
112 -12.2245 2.00000
113 -12.2001 2.00000
114 -12.1475 2.00000
115 -12.1404 2.00000
116 -12.1083 2.00000
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118 -12.0646 2.00000
119 -12.0512 2.00000
120 -11.9938 2.00000
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123 -11.9236 2.00000
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125 -11.8883 2.00000
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128 -11.8283 2.00000
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130 -11.7877 2.00000
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133 -11.7070 2.00000
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140 -11.5089 2.00000
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143 -11.3954 2.00000
144 -11.3185 2.00000
145 -11.1733 2.00000
146 -11.0532 2.00000
147 -11.0298 2.00000
148 -10.6361 2.00000
149 -10.4964 2.00000
150 -10.3896 2.00000
151 -10.1453 2.00000
152 -10.0985 2.00000
153 -10.0632 2.00000
154 -9.8805 2.00000
155 -9.8315 2.00000
156 -9.8157 2.00000
157 -9.7774 2.00000
158 -9.6492 2.00000
159 -9.5962 2.00000
160 -9.4888 2.00000
161 -9.4732 2.00000
162 -9.3997 2.00000
163 -9.3785 2.00000
164 -9.3406 2.00000
165 -9.3039 2.00000
166 -9.1949 2.00000
167 -9.1830 2.00000
168 -9.1596 2.00000
169 -9.0776 2.00000
170 -8.9852 2.00000
171 -8.9709 2.00000
172 -8.9183 2.00000
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174 -8.8328 2.00000
175 -8.8014 2.00000
176 -8.7324 2.00000
177 -8.6930 2.00000
178 -8.6445 2.00000
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180 -8.4476 2.00000
181 -8.3981 2.00000
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187 -8.0959 2.00000
188 -8.0775 2.00000
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190 -7.9785 2.00000
191 -7.9614 2.00000
192 -7.9133 2.00000
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194 -7.7782 2.00000
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196 -7.6988 2.00000
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198 -7.6343 2.00000
199 -7.5908 2.00000
200 -7.5693 2.00000
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202 -7.5124 2.00000
203 -7.4796 2.00000
204 -7.4350 2.00000
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210 -7.2453 2.00000
211 -7.2037 2.00000
212 -7.1811 2.00000
213 -7.1438 2.00000
214 -7.1197 2.00000
215 -7.0814 2.00000
216 -7.0495 2.00000
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219 -6.9607 2.00000
220 -6.9208 2.00000
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224 -6.7431 2.00000
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235 -6.3985 2.00000
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239 -6.2213 2.00000
240 -6.1787 2.00000
241 -6.1552 2.00000
242 -6.1286 2.00000
243 -6.1056 2.00000
244 -6.0759 2.00000
245 -6.0473 2.00000
246 -6.0277 2.00000
247 -6.0091 2.00000
248 -5.9981 2.00000
249 -5.9595 2.00000
250 -5.9036 2.00000
251 -5.8829 2.00000
252 -5.8485 2.00000
253 -5.8256 2.00000
254 -5.7837 2.00000
255 -5.7726 2.00000
256 -5.7518 2.00000
257 -5.7423 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5193.10316 -8300.52354 -4978.39363 656.31607 -1732.45199 967.51426
Hartree 13013.09300 10483.72987 12493.98826 420.54627 -1733.19572 483.39254
E(xc) -4966.85148 -4968.49939 -4965.56940 1.45323 0.60376 1.19596
Local -22773.24317-17181.23322-22390.26149 -1043.05250 3518.18393 -1378.15590
n-local -577.66884 -580.99660 -542.20129 -12.16169 -3.91221 6.78119
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Kinetic 19037.25665 19120.55600 18898.75230 -20.08071 -37.27878 -92.98465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.2230501 -160.6669057 -228.1282160 3.6571375 9.6996099 -17.0612596
in kB -62.3262426 -51.0325598 -72.4602666 1.1616150 3.0808829 -5.4191605
external PRESSURE = -61.9396897 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.108E+02 -.223E+02 -.429E+02 -.112E+02 0.232E+02 0.483E+02 0.405E+00 -.946E+00 -.541E+01 0.325E-06 -.139E-03 0.131E-03
0.101E+02 -.532E+02 0.197E+02 -.105E+02 0.582E+02 -.220E+02 0.391E+00 -.490E+01 0.232E+01 0.106E-04 -.828E-04 -.121E-03
0.344E+02 0.185E+02 0.169E+02 -.387E+02 -.214E+02 -.184E+02 0.424E+01 0.293E+01 0.150E+01 0.459E-04 -.322E-04 -.132E-04
0.234E+02 -.577E+02 -.644E+02 -.220E+02 0.621E+02 0.708E+02 -.146E+01 -.446E+01 -.635E+01 -.120E-03 -.196E-03 -.723E-04
0.799E+01 0.237E+02 -.407E+02 -.118E+02 -.270E+02 0.431E+02 0.378E+01 0.332E+01 -.239E+01 -.181E-03 -.354E-03 0.392E-03
-.338E+02 -.596E+02 -.103E+02 0.372E+02 0.639E+02 0.916E+01 -.342E+01 -.429E+01 0.115E+01 0.896E-04 -.499E-04 -.754E-04
-.224E+02 -.232E+01 0.908E+02 0.213E+02 0.494E+01 -.984E+02 0.114E+01 -.264E+01 0.774E+01 0.170E-04 0.240E-03 0.490E-05
0.214E+01 0.102E+03 0.407E+02 -.227E+01 -.110E+03 -.441E+02 0.137E+00 0.761E+01 0.335E+01 -.596E-04 -.670E-03 0.131E-04
-.293E+02 0.483E+02 0.638E+02 0.319E+02 -.524E+02 -.705E+02 -.261E+01 0.408E+01 0.671E+01 0.177E-03 -.620E-03 -.606E-03
-.575E+02 0.480E+02 0.109E+02 0.638E+02 -.525E+02 -.136E+02 -.624E+01 0.443E+01 0.263E+01 -.892E-04 -.112E-03 -.185E-04
0.373E+02 -.318E+02 0.120E+02 -.411E+02 0.359E+02 -.117E+02 0.387E+01 -.414E+01 -.399E+00 -.138E-03 -.550E-03 -.162E-03
-.207E+02 -.285E+01 0.601E+02 0.238E+02 0.374E+01 -.645E+02 -.310E+01 -.890E+00 0.446E+01 -.206E-03 -.513E-03 -.185E-03
0.188E+02 0.428E+02 0.994E+01 -.216E+02 -.478E+02 -.110E+02 0.282E+01 0.498E+01 0.102E+01 -.280E-03 -.542E-03 -.279E-03
-----------------------------------------------------------------------------------------------
-.162E+02 0.157E+02 0.273E+02 -.394E-12 -.590E-12 0.426E-13 0.163E+02 -.157E+02 -.273E+02 0.957E-02 0.928E-02 0.857E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64316 1.47907 17.06635 0.015641 0.011346 -0.005736
4.49394 1.47448 6.58070 -0.026170 0.021710 0.005752
16.87284 4.72209 0.64515 0.005689 0.001139 -0.010287
5.32297 4.12197 5.04077 -0.010946 0.002990 -0.010436
1.67886 1.81278 9.00146 0.020931 0.009920 -0.004359
4.78511 1.79682 13.44566 0.002811 0.024776 -0.003756
1.61113 4.66647 10.60739 -0.020793 0.007998 0.016817
4.59685 4.61578 11.98054 0.046010 0.008260 -0.003859
0.26129 7.88336 17.00573 0.000803 -0.012757 0.017887
4.33028 7.12933 6.13920 -0.023377 -0.009636 0.013421
1.15822 10.23296 2.22861 -0.014236 0.002200 0.025613
4.20094 9.48836 3.75046 0.023165 -0.002003 0.013792
1.46019 6.44394 7.93328 0.015078 0.011773 0.010943
4.91873 6.83763 14.41410 -0.001967 -0.024615 0.000044
5.05001 9.97871 13.84774 0.003975 -0.017483 -0.012457
1.38371 13.25115 0.04722 0.011890 -0.002010 0.005336
4.47355 13.77769 7.04372 -0.029535 -0.000314 0.014950
1.68409 15.88218 2.19130 -0.028178 0.006822 -0.001483
4.12501 15.98389 4.64137 0.020061 0.002789 0.009290
1.45622 14.59367 7.97561 0.021077 0.004450 0.002242
4.39576 13.02425 14.77653 -0.075347 0.022913 -0.043503
1.58172 16.18422 10.72203 -0.029220 0.009330 0.002652
4.61794 15.86527 12.36377 0.033841 0.018337 -0.021757
6.86902 2.10374 15.67892 0.042152 0.035698 0.012644
9.96547 1.59460 6.51685 -0.025732 -0.001158 0.020376
7.05181 5.23197 2.92812 -0.023122 -0.003073 -0.011196
9.73640 4.05756 4.25666 0.016167 -0.010970 -0.004075
7.25130 1.45393 8.41416 0.049945 0.018051 0.013727
9.84338 2.03710 14.59568 -0.025449 0.080524 -0.061160
7.49494 4.33636 9.97565 0.048551 0.001551 0.073757
9.77742 4.36939 12.41045 -0.089222 0.201355 0.201844
7.22317 6.99841 0.31162 0.037028 -0.039510 -0.027488
9.96873 7.34722 5.63411 -0.031440 -0.014354 0.006431
6.98033 9.88574 1.99924 -0.046157 -0.079338 0.042197
9.73226 10.16934 3.86349 0.045571 -0.002053 0.009311
7.63053 6.85311 7.88063 0.018889 -0.022792 -0.002730
7.61187 11.17420 11.29900 -0.033910 -0.026803 -0.018049
10.24085 11.37293 12.83832 0.029430 -0.048512 -0.038759
7.14867 12.19158 16.58860 -0.024831 -0.018112 0.000611
10.22868 13.24647 6.56331 -0.029247 0.005517 0.004136
7.10849 15.96758 3.31450 0.038158 0.000525 0.061238
9.98138 15.98324 4.67338 0.044084 0.016173 0.000891
7.45160 13.64345 8.59963 0.031204 0.005923 0.003662
10.19165 13.78548 14.74898 0.027572 0.048047 -0.045893
7.33051 16.13912 10.58555 -0.026253 0.013427 -0.003451
9.55617 16.50218 12.99177 0.024878 0.078758 -0.001845
12.29904 1.14958 16.68855 0.007902 -0.011104 -0.032784
15.94952 1.31398 7.48950 -0.037227 0.001118 0.005891
14.06676 3.25385 1.45530 -0.006730 0.009030 -0.000864
15.37272 2.99210 4.61777 -0.005449 -0.009872 0.003098
12.89395 1.79710 8.93040 0.012060 0.020443 0.017849
15.41991 0.14935 15.53659 -0.024780 -0.004194 -0.013903
13.00001 3.86467 11.40197 -0.055061 0.034989 0.018083
15.87230 5.01689 12.22829 -0.000744 0.006213 -0.021970
13.22373 8.02494 16.93144 0.019523 -0.016915 -0.014704
16.98298 5.51926 5.53687 0.000391 0.000300 -0.016311
12.13011 10.55486 1.50889 -0.016919 -0.040028 0.014660
16.78580 10.30839 5.12054 0.010248 0.016197 -0.010583
15.25870 8.17021 14.35626 -0.034196 -0.008928 0.019206
12.33340 12.14077 11.06598 -0.012886 -0.007252 -0.019924
14.89815 11.26897 12.90377 0.016054 -0.027055 0.003074
12.58809 13.57246 16.79896 0.049088 -0.014179 0.024143
16.01844 13.07552 6.76068 -0.014881 -0.009411 0.005669
11.94766 16.25959 1.98737 -0.023169 0.003699 -0.006335
14.34896 13.41648 4.27332 -0.001926 -0.003369 -0.024364
13.15720 13.25623 8.45721 0.037273 -0.006968 0.007367
15.62479 13.28347 15.23749 -0.029479 0.014068 -0.008478
13.61448 15.77197 10.64734 -0.039108 0.004698 0.005609
16.15655 15.95029 12.69773 0.028267 0.016350 0.003507
1.36698 0.56716 1.55053 0.002527 -0.002616 -0.002207
0.90443 3.41534 0.01445 0.008968 0.008060 0.009651
4.02357 5.42833 5.36906 -0.004928 0.000908 -0.022470
3.20548 2.14215 7.86456 0.003256 -0.003015 -0.000590
5.79609 5.01956 10.57249 -0.011109 -0.009274 -0.008704
17.04797 9.11417 1.21550 -0.010831 0.000615 -0.011339
2.77661 9.21426 2.49079 -0.002059 0.001189 0.000090
2.81412 7.56400 7.26060 0.002145 -0.001595 -0.001082
17.12330 8.38962 9.13781 -0.000514 -0.015689 0.000673
3.96113 11.55774 13.54731 0.000696 0.003830 -0.004351
6.42110 10.12640 12.42965 -0.003031 0.006892 0.003157
16.91579 8.50466 15.23831 0.001929 0.013875 0.013386
1.44810 12.03021 1.55032 0.011527 -0.005287 0.003420
4.78596 14.80961 13.98845 0.012398 -0.003615 0.008777
3.11932 15.33619 11.36178 -0.000421 -0.011462 0.002009
3.00810 12.98113 16.23883 -0.009068 0.004296 0.001749
10.47596 5.76181 4.69418 0.001429 0.001769 0.009224
11.49810 4.95552 11.70172 0.033738 -0.024346 -0.016916
8.53209 2.91911 15.57452 -0.000275 -0.034439 0.026120
10.14572 11.46193 5.54377 0.000552 -0.002998 -0.011744
5.80480 7.27481 7.38655 -0.004707 0.008172 -0.002428
6.47052 6.74933 15.62184 -0.003018 0.002798 0.003976
6.87588 12.26566 9.84850 0.000611 -0.006712 -0.010886
8.78473 12.88444 15.52969 0.018684 -0.014867 -0.030791
15.83924 1.44035 5.57681 -0.014862 -0.007828 0.008278
15.29130 2.54467 2.70160 0.005788 -0.007399 0.018359
14.65446 2.32141 8.38818 -0.006297 -0.012747 0.002181
11.64188 2.01427 7.39488 0.001020 0.006554 -0.005147
12.69150 0.12923 9.88193 -0.003118 -0.010804 -0.006563
15.37389 6.33744 13.63500 0.001227 0.001861 0.008979
13.54548 0.37058 15.51488 -0.006627 -0.009404 0.002422
11.74848 6.99116 7.66420 0.015412 0.006012 0.029195
14.65669 9.40053 13.02617 -0.008544 0.011411 -0.002312
11.79411 11.93709 0.23511 -0.008447 -0.009250 -0.005705
15.58567 14.27380 5.41609 -0.009526 -0.004618 0.010669
12.64408 14.64713 1.25137 0.000958 -0.001584 0.003699
16.37067 14.38454 13.79178 0.002404 0.008868 0.003448
6.79965 4.16671 6.13749 0.004185 -0.004939 -0.006166
3.44724 2.11657 14.68384 -0.005038 -0.006978 -0.017958
3.40562 6.40117 15.41049 -0.005289 0.009337 -0.024177
4.69058 9.80287 15.71223 0.007954 0.003388 0.001180
1.37614 15.81569 6.57826 -0.005585 0.005621 0.010719
7.09138 6.82669 3.84366 -0.017820 -0.000542 -0.001722
7.61729 10.48325 15.85054 0.046252 0.013935 0.013388
7.41792 15.85018 1.53323 -0.032728 -0.020821 -0.023598
15.55762 16.72444 8.03474 -0.013829 0.007917 0.002829
13.07540 4.74884 1.82677 0.007665 0.016208 -0.005254
15.87240 16.00040 16.78899 0.003718 -0.006836 -0.000590
13.32558 2.60167 12.73682 0.010000 -0.007504 0.006794
0.55287 6.58973 4.23962 -0.030186 0.009964 0.004393
15.18910 9.39698 4.84401 0.004334 0.011642 -0.027249
11.03192 13.47486 10.75440 0.002937 -0.020997 -0.022871
15.23408 13.02144 2.66847 -0.022464 -0.012782 0.005296
12.82626 15.26884 12.26771 0.010647 -0.003263 -0.004882
4.41086 11.95803 6.73940 -0.030144 0.004705 0.005675
8.12244 8.20772 9.04341 0.027252 0.003119 -0.009757
13.25318 17.02498 3.07778 -0.008927 -0.002903 0.016877
13.74787 3.77665 5.09028 0.003810 -0.012590 -0.013520
11.37572 6.90412 15.33180 -0.032787 -0.015807 -0.015037
4.66058 2.62533 5.40600 -0.016503 0.005656 -0.008896
5.77750 4.27415 3.43461 -0.021700 0.007033 0.011060
0.34358 1.70354 8.04493 0.006862 0.009455 -0.004449
1.79560 0.52026 10.02385 0.002065 -0.013257 0.020521
4.75003 3.01569 12.34458 -0.013226 -0.012564 0.008420
1.51007 3.14347 9.98784 0.003851 -0.000255 -0.004700
4.95523 5.61782 13.24588 -0.001117 0.016135 0.019185
2.96479 4.81003 11.54579 -0.012962 0.008152 0.001743
16.29462 1.39552 16.27250 -0.009245 0.001903 -0.009217
16.82417 6.26429 0.05885 0.000031 0.002320 0.000251
4.31773 8.26944 4.89468 0.005876 0.010494 -0.006509
5.63043 9.69114 2.96318 0.027876 0.004887 -0.026263
0.94948 5.35315 6.79539 0.012082 -0.005626 0.014972
1.85403 5.68952 9.33148 -0.008967 0.009758 0.001628
4.76570 8.28938 13.57847 -0.009331 0.034583 -0.009113
0.07933 7.35233 8.19842 -0.005959 0.005123 -0.011158
4.28017 14.66023 5.60957 -0.004220 0.007951 -0.010533
1.66094 14.75192 0.95079 0.005688 -0.007624 -0.005054
4.07874 0.13793 5.63730 -0.001547 -0.021565 -0.023877
5.62382 16.06027 3.83769 -0.003979 -0.004646 0.004677
3.01345 15.91018 3.37670 0.004135 -0.004965 -0.010085
3.08122 14.09657 7.95073 0.031879 -0.008142 -0.016441
0.22874 13.47546 7.69783 0.010719 -0.007044 0.009302
1.10853 15.18458 9.47136 -0.000524 0.006003 -0.009271
4.55364 0.32377 12.76103 -0.011770 -0.033318 -0.015952
5.90992 15.72525 11.29785 -0.026823 0.003710 0.016343
16.98513 13.16277 16.30555 -0.001978 0.000967 0.003465
9.65928 2.88726 5.48070 -0.013352 0.002214 -0.006968
8.38853 4.29165 3.32125 -0.019304 -0.007854 -0.008727
8.62972 1.34483 7.47134 0.010380 0.010270 -0.003696
5.92507 1.23589 7.41289 -0.011483 -0.011167 -0.017341
7.23022 0.30545 9.59301 0.000112 -0.012478 -0.002124
10.15836 2.86650 13.20621 0.000776 -0.075343 0.072003
7.20188 2.90296 9.16161 -0.003670 -0.036824 -0.030206
9.15112 5.38645 13.44201 0.110647 -0.138822 -0.147791
8.72609 4.10861 11.04084 -0.059250 -0.014907 -0.086523
6.25257 1.79547 14.17825 -0.015617 -0.006057 -0.011702
6.87615 5.68022 1.33147 -0.003154 0.010741 0.001044
9.83696 8.69270 4.65608 -0.002238 0.015694 -0.014553
7.03275 8.42227 1.15349 -0.003719 0.041313 0.022711
10.91406 10.33797 2.66808 0.006478 0.006114 -0.005855
8.28149 10.09921 3.07476 -0.022421 0.011250 -0.012687
8.65083 6.97916 6.56386 0.009139 0.006500 0.012432
7.85828 5.43955 8.74829 -0.011363 0.032903 -0.016488
10.10565 10.05203 13.80369 0.011744 0.035667 -0.004105
10.83823 12.62664 13.70153 -0.013572 0.030704 0.062701
11.31560 10.95639 11.63279 -0.022815 0.020821 0.026672
8.79203 11.87520 12.23349 0.025452 0.028735 0.015403
8.85325 6.92536 0.03554 -0.015679 0.017689 0.061171
6.87462 11.19459 1.06968 -0.021085 0.044461 -0.056047
10.27270 14.61591 5.54812 0.002325 -0.005300 -0.000644
10.18990 0.20824 5.54898 -0.001461 -0.011211 -0.002317
10.69075 16.02940 3.16030 0.017213 0.002084 -0.003904
8.31015 15.92889 4.34864 -0.078283 0.001358 -0.054263
8.82170 13.37498 7.56628 -0.003830 0.002039 0.000170
6.00964 14.02859 7.73010 0.003459 0.010777 -0.007833
9.76221 15.09511 13.81522 0.013685 -0.095407 0.050870
7.81240 14.92849 9.56609 -0.007524 -0.013216 0.001869
9.32572 0.52624 14.12310 0.004092 -0.043152 -0.028198
8.39115 16.36860 11.82343 -0.009148 -0.000088 -0.002544
5.76771 12.65934 15.62099 0.072564 -0.016401 0.049846
11.64788 0.18859 0.72763 0.004090 -0.018339 -0.005378
13.23571 2.28410 0.45858 0.009476 0.006297 0.007828
16.60572 4.08162 4.83048 -0.009039 0.006672 -0.000333
12.61748 3.04103 10.00440 0.009855 -0.028807 -0.045712
0.18401 5.10870 11.38937 0.002468 -0.010403 -0.002742
14.50151 4.72944 11.30662 0.009184 0.000938 -0.006761
11.14764 1.80203 15.69985 0.033007 -0.005902 0.022250
14.28738 7.45365 0.94267 -0.016375 0.027551 0.033804
12.46705 9.25849 0.51233 -0.012182 0.035368 0.012563
16.43191 11.67889 5.98719 -0.006959 0.002803 -0.009140
0.41584 10.55893 3.71471 -0.005092 -0.010694 0.000905
15.60012 6.13333 6.19529 0.011285 0.024931 0.005377
11.21270 7.80010 6.62109 -0.018192 0.012753 -0.009088
15.25396 11.88712 14.40752 0.006988 0.001775 0.007283
16.25186 11.55469 11.97789 -0.013959 0.015393 -0.037486
13.64113 12.04627 12.11396 -0.005167 0.019632 0.001037
14.09393 8.35446 15.56550 0.009118 -0.009112 -0.001369
12.16990 6.83411 16.52610 0.048264 0.017800 0.030899
14.57312 12.94201 7.62537 0.001780 0.008326 -0.000710
11.72861 13.34010 7.47259 0.001284 -0.003989 -0.001064
12.95388 11.99032 9.51722 -0.013951 0.010486 0.025446
13.51014 14.60845 9.39244 -0.001032 -0.014733 -0.006381
15.85566 17.08549 13.91603 -0.001324 -0.013665 0.001434
0.46252 16.23825 11.96083 0.005477 -0.005255 -0.003120
15.14092 16.00617 11.36105 0.001690 -0.000111 0.001015
14.17510 13.51934 16.12011 -0.014650 -0.012359 0.002866
11.53058 14.18866 15.67987 -0.035029 0.005461 -0.024873
16.92400 4.80328 2.12420 0.011480 -0.006768 0.003367
1.60699 0.97684 16.06402 -0.009354 0.006216 0.018172
3.93193 10.74119 4.48676 0.015307 -0.004476 -0.005057
0.19568 8.00263 10.18795 0.022520 0.001239 0.001115
1.71729 7.63247 17.03968 0.007339 -0.004709 0.022029
16.09083 8.76723 9.12648 0.006884 -0.007995 -0.022538
6.95489 0.80641 16.42778 0.009293 -0.007226 0.011183
5.90326 2.96889 16.43540 0.017197 -0.008075 -0.009487
10.71582 3.42762 3.31757 -0.011585 0.002153 0.021372
8.33505 10.11110 10.56141 -0.014167 0.007017 0.013668
7.05499 13.36028 0.40391 0.031893 -0.004825 -0.004534
10.76992 16.86236 12.24045 -0.018263 -0.001520 0.025142
15.38201 4.12887 0.43233 -0.012089 -0.003998 -0.002230
16.09424 3.80762 13.07345 0.021604 -0.002210 0.005245
0.59644 9.55176 6.01550 0.023154 -0.000825 0.012161
13.34433 10.76211 2.33741 0.014940 0.001197 0.025559
12.14054 7.65929 8.44496 0.019574 -0.011582 0.018764
12.58024 6.37322 7.28323 -0.004631 -0.012054 0.019972
13.16181 14.29975 4.08640 -0.006673 -0.002050 -0.012696
0.55514 15.53664 3.10026 0.013408 -0.000009 -0.027860
13.80131 12.16663 4.87803 0.011850 0.010162 -0.012071
0.91058 1.01424 2.45624 0.013067 0.001850 -0.010869
1.87234 3.64365 0.49988 0.009706 0.004661 0.017277
3.25465 4.96565 6.00996 0.006197 -0.009460 -0.012472
2.79094 3.00139 7.29878 -0.015739 0.005083 -0.008825
5.98212 6.10371 10.69059 0.005888 0.001765 0.004950
16.24291 9.78124 0.85923 -0.009835 -0.006771 -0.014706
2.41697 8.17589 2.61693 0.002642 0.001070 -0.003038
2.23247 8.29587 6.66762 -0.014605 -0.000457 -0.008680
2.88786 11.35225 13.71386 0.001816 -0.004447 -0.022062
5.79019 9.61573 11.66661 -0.019199 -0.003315 -0.014670
0.57137 8.18042 14.59611 -0.011162 -0.001167 0.012608
0.85296 12.59012 2.29514 0.009897 0.009057 -0.011831
5.86049 14.88740 14.24681 -0.002082 0.000797 0.029647
2.69326 14.46608 11.89716 0.013243 -0.006990 -0.010231
3.06602 11.88205 16.38790 -0.003833 -0.005901 -0.007944
10.74648 6.10178 3.67318 -0.017911 0.005325 0.001942
11.29601 5.49038 10.75582 -0.015642 -0.002267 -0.002914
8.43417 3.90462 15.07175 -0.006278 0.021551 -0.019565
11.19693 11.12531 5.64910 -0.005325 0.009005 0.019811
5.85738 8.37973 7.49651 0.000584 -0.002120 0.003809
6.78876 5.69494 15.47775 0.000052 -0.002963 0.001982
6.41534 11.46247 9.23794 -0.011929 0.005686 -0.012969
9.36385 11.94805 15.64163 -0.002590 0.006846 0.010072
16.80953 1.09385 5.17399 -0.006085 0.002277 0.017450
15.21565 1.45033 2.63758 -0.003965 0.003671 -0.002619
14.56363 3.34889 7.99769 -0.008808 -0.004595 -0.000564
12.33186 1.81209 6.54990 -0.015815 -0.000118 0.006396
11.95050 16.72482 9.27259 -0.010006 0.010091 -0.012936
15.88910 5.83445 14.47980 0.014528 -0.000050 0.011530
13.33480 0.90843 14.57478 -0.024260 0.008760 0.001536
13.56525 9.21394 13.03210 0.001098 0.008099 -0.024074
11.55018 11.36007 16.46293 -0.015279 0.001705 -0.001597
15.14603 15.18803 5.83521 0.006703 0.001367 -0.008485
12.40722 13.89069 2.02062 0.013016 -0.002763 -0.003233
16.66857 13.56208 13.11362 -0.012640 -0.005945 0.003136
2.37338 1.04032 1.50755 -0.003374 -0.009244 0.024376
1.01344 3.64547 16.09243 -0.021501 0.006293 -0.001201
3.52003 5.62345 4.40694 -0.016645 -0.005364 -0.003909
3.91219 2.61368 8.57714 0.020225 -0.000221 0.009574
5.21172 4.94062 9.63506 -0.021057 0.000964 -0.004327
16.56899 8.53381 2.02512 0.011324 -0.005320 -0.004701
3.27204 9.21675 1.49922 -0.020872 0.000292 0.002958
3.19558 8.15091 8.11611 0.017547 -0.001718 0.001274
4.05892 11.91691 12.50935 -0.017090 0.003712 -0.002676
7.14795 9.32891 12.68557 0.007272 0.000754 0.014124
17.00888 9.60511 15.31702 0.002591 0.000772 0.004469
2.49371 12.22463 1.86784 0.002127 -0.003457 0.023238
4.29348 15.47830 14.72532 0.003845 0.007682 -0.011889
3.56551 14.90365 10.44730 -0.024484 -0.002247 -0.001161
3.65494 13.36093 17.05795 0.012645 -0.002264 0.005255
11.45410 5.51648 5.15147 0.009416 0.009194 0.020293
11.76697 5.74409 12.42713 0.013261 0.003257 0.010725
8.86876 3.09836 16.60945 0.026020 -0.000643 -0.007939
9.60874 10.85918 6.30193 0.013263 -0.006842 -0.011946
5.27355 6.97294 8.31434 0.024106 -0.002237 -0.001374
7.25964 7.30285 15.07449 -0.005943 -0.007107 0.003987
6.00887 12.81998 10.26357 0.008648 0.009486 -0.021245
8.25445 12.70071 14.56808 -0.020249 0.002564 0.001500
15.11274 0.65321 5.29909 -0.006038 0.003343 -0.019400
16.30797 2.77641 2.33737 -0.003599 -0.000551 0.022921
15.10187 2.46667 9.39188 0.024702 -0.001425 0.005551
11.58078 3.12211 7.40516 0.004077 -0.001230 -0.006268
12.09101 0.48361 10.74430 0.009737 0.005102 -0.005629
14.32687 5.97688 13.72952 -0.006359 -0.009002 -0.023508
13.18201 16.49154 15.31981 -0.003317 -0.001688 -0.009496
15.00937 9.02271 12.04903 -0.017711 -0.007382 0.004781
10.81294 12.37955 0.50583 0.007387 0.007211 -0.016537
16.46554 14.55709 4.81864 -0.007333 0.000658 0.021320
13.71806 14.84600 1.42461 0.000119 0.010528 0.025892
0.18055 14.69943 14.29080 0.004242 -0.007671 0.024598
6.47778 4.19557 7.18425 0.019904 -0.000784 -0.001733
7.37032 3.24178 5.99862 0.004419 0.000216 0.014497
7.48266 5.00398 5.96840 0.000563 0.000336 0.012929
3.54248 3.12928 15.10179 0.010164 -0.004310 -0.000479
2.45690 2.02506 14.21540 0.000341 0.001461 -0.007611
3.49870 1.39829 15.51234 0.019170 0.003221 -0.003945
3.30817 7.04945 16.28805 0.016327 0.003133 -0.004633
2.47871 6.45086 14.82081 -0.003798 0.002706 -0.014502
3.52822 5.36852 15.77414 0.005519 0.002779 0.001756
5.12946 8.91191 16.17435 0.010380 0.002886 0.008329
4.88413 10.66199 16.35575 0.010130 -0.006181 -0.000287
3.59616 9.63680 15.67274 -0.006378 -0.000187 -0.018281
0.37727 16.21541 6.39419 -0.003840 0.002736 -0.017724
2.05797 16.65666 6.74506 0.002760 -0.003633 0.010608
1.69003 15.29371 5.66120 -0.015081 -0.000967 0.008471
6.22626 7.42309 3.53907 0.001520 -0.006454 -0.014124
7.07477 6.73686 4.93162 0.017683 -0.000352 -0.000901
7.98108 7.40552 3.56124 -0.004406 -0.002469 0.013979
6.93317 9.68622 16.13090 0.003712 0.001353 -0.006278
7.74018 10.50755 14.76033 -0.019074 0.001883 0.010991
8.59931 10.19668 16.25962 -0.005216 0.002476 0.010213
7.23654 14.79226 1.19260 -0.001492 0.021689 0.006503
6.72711 16.49927 0.97700 -0.008478 0.000362 -0.017331
8.45776 16.11521 1.30180 -0.004820 0.002749 0.027171
16.17193 15.91719 7.63854 -0.000869 0.001418 0.007383
15.66394 16.69352 9.12914 0.018551 -0.002363 0.000346
14.50715 16.49718 7.80189 -0.000839 -0.004438 -0.015809
12.23974 4.41056 2.46303 0.003658 -0.001622 -0.009250
13.63518 5.53384 2.34884 0.005162 -0.005488 0.006825
12.65078 5.17628 0.90548 -0.015846 -0.002262 -0.003784
16.93270 15.72618 16.75088 0.000038 -0.003599 0.021461
15.26189 15.09824 16.81479 0.002529 0.002857 -0.008865
15.74859 16.50822 0.60484 0.018820 -0.000882 -0.004362
14.24985 2.03779 12.54252 -0.003505 -0.003871 0.017558
13.42131 3.09286 13.71730 0.017767 -0.003605 0.002879
12.47213 1.91324 12.79332 0.004254 0.001864 -0.015063
0.92913 7.53912 4.64500 0.007832 -0.003460 0.006056
1.38506 6.08003 3.73272 -0.008666 -0.001785 0.018004
16.93678 6.82345 3.44476 -0.006078 -0.000423 -0.011835
14.56950 9.91047 4.09437 -0.012023 -0.003486 -0.006840
15.36022 8.36907 4.49720 -0.009811 -0.003925 0.002117
14.60752 9.34100 5.77681 0.018411 0.002490 -0.005252
11.33683 14.37797 10.22574 -0.010456 0.000647 0.004360
10.37146 12.91630 10.06933 -0.011214 0.010329 -0.008616
10.42062 13.75864 11.61384 0.017394 0.001928 -0.015811
15.69334 13.91895 2.22813 -0.007863 0.000984 0.010612
16.04066 12.31041 2.89423 0.002037 0.005202 0.016327
14.59161 12.55223 1.91487 -0.007044 0.005097 -0.005066
13.38534 14.41608 12.67803 0.006903 0.004126 0.007533
12.99985 16.12833 12.93399 0.017903 0.003254 -0.000922
11.76987 15.03221 12.31419 0.012519 0.007622 -0.016998
3.45770 11.65514 6.28958 -0.001028 -0.002071 -0.016672
5.23066 11.60268 6.10184 -0.006582 0.006522 0.012857
4.48715 11.45959 7.71866 0.018064 -0.004865 -0.002346
9.15345 8.06087 9.39664 0.005539 0.004738 0.025711
8.07265 9.19332 8.55949 -0.009817 0.001047 0.003643
7.47133 8.22533 9.92870 0.011134 -0.002345 -0.007853
13.35031 16.44356 4.00407 0.023644 0.001927 0.002322
14.23014 17.02555 2.57676 -0.008105 -0.000445 0.010437
12.97575 0.90420 3.34730 0.010068 0.001204 -0.002418
13.66898 3.95137 6.16947 0.023339 -0.003811 -0.007132
13.67215 4.75760 4.60073 -0.013528 -0.001172 0.002127
12.88968 3.16586 4.77287 -0.004988 0.004522 -0.009971
15.80709 6.68705 6.98353 0.005978 -0.030730 -0.041049
10.98896 6.33357 8.12298 0.012406 -0.001739 -0.013008
0.65465 9.22519 8.94946 -0.000481 0.001843 0.011379
16.09141 11.86286 11.06959 0.002521 -0.021146 0.067729
10.09151 9.17672 13.38386 0.001298 -0.027916 -0.008404
9.09003 6.43713 16.39234 -0.012803 -0.009017 -0.011328
15.02988 6.92189 0.59971 0.042864 -0.028367 -0.012486
10.63363 7.71310 15.41099 -0.006323 0.000219 -0.025996
12.01161 7.08616 14.44848 -0.023751 -0.000138 0.004885
10.85412 5.94953 15.17912 -0.012026 0.002167 -0.022591
-----------------------------------------------------------------------------------
total drift: 0.058500 0.004991 0.075767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4718709722 eV
energy without entropy= -2279.4953224052 energy(sigma->0) = -2279.47968812
d Force = 0.5364311E-01[ 0.125E-02, 0.106E+00] d Energy = 0.5376574E-01-0.123E-03
d Force =-0.1683023E+01[-0.186E+01,-0.151E+01] d Ewald =-0.1682880E+01-0.143E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.9269267E-02 (-0.2107616E+00)
number of electron 1204.0000372 magnetization
augmentation part 54.0335038 magnetization
free energy = -0.227946260458E+04 energy without entropy= -0.227948638308E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5396678E-02 (-0.8043152E-02)
number of electron 1204.0000372 magnetization
augmentation part 54.0290178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
0.9943
free energy = -0.227946800126E+04 energy without entropy= -0.227949174150E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1527301E-02 (-0.2998345E-03)
number of electron 1204.0000372 magnetization
augmentation part 54.0304518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
0.9932 1.9200
free energy = -0.227946647396E+04 energy without entropy= -0.227949037771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4951692E-03 (-0.3443950E-03)
number of electron 1204.0000372 magnetization
augmentation part 54.0309218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
1.9183 0.8327 0.8327
free energy = -0.227946597879E+04 energy without entropy= -0.227949025325E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6739073E-04 (-0.8330722E-04)
number of electron 1204.0000372 magnetization
augmentation part 54.0305630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.0443 0.9196 0.9196 0.6679
free energy = -0.227946591140E+04 energy without entropy= -0.227949026140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5236384E-04 (-0.3462678E-04)
number of electron 1204.0000372 magnetization
augmentation part 54.0307077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.3142 1.0106 1.0106 0.7970 0.7970
free energy = -0.227946585903E+04 energy without entropy= -0.227949031653E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4137025E-04 (-0.2859401E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0306351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.5707 1.6118 0.9168 0.9168 1.0737 0.7326
free energy = -0.227946581766E+04 energy without entropy= -0.227949045944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.4567634E-04 (-0.4345482E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0305330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
2.8644 1.9364 0.8923 0.8923 1.0915 0.8740 0.8740
free energy = -0.227946577199E+04 energy without entropy= -0.227949072557E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2744963E-04 (-0.7165924E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0305648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
3.2383 1.8898 1.3367 0.9265 0.9265 1.0145 1.0145 0.7917
free energy = -0.227946574454E+04 energy without entropy= -0.227949110955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1227962E-04 (-0.5376562E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0305062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
3.4796 2.1476 1.1897 1.1897 0.9107 0.9107 0.7933 0.9988 0.9988
free energy = -0.227946573226E+04 energy without entropy= -0.227949144167E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.4111047E-05 (-0.2010008E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0305062 magnetization
free energy = -0.227946572815E+04 energy without entropy= -0.227949161884E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4939 2 -89.9730 3 -90.3041 4 -88.6808 5 -89.6447
6 -88.8983 7 -90.0228 8 -89.2723 9 -89.2516 10 -88.8374
11 -89.0664 12 -88.8699 13 -89.4122 14 -88.7302 15 -88.5886
16 -89.8650 17 -89.8969 18 -90.1277 19 -90.9924 20 -89.5939
21 -88.6584 22 -89.4828 23 -88.9949 24 -88.1927 25 -90.1304
26 -89.0588 27 -89.2925 28 -90.0589 29 -89.0949 30 -89.1740
31 -87.6756 32 -89.1471 33 -89.3418 34 -89.1395 35 -90.0023
36 -88.8562 37 -88.5392 38 -89.2732 39 -87.9465 40 -90.6530
41 -91.3635 42 -90.9635 43 -90.1166 44 -88.9425 45 -89.8528
46 -89.1639 47 -90.0995 48 -88.5357 49 -90.4879 50 -89.1369
51 -88.8691 52 -89.3093 53 -88.5624 54 -89.3918 55 -89.4777
56 -89.2680 57 -89.2426 58 -88.9844 59 -89.0495 60 -89.4066
61 -89.4622 62 -89.4706 63 -89.7262 64 -89.7966 65 -88.0755
66 -90.4244 67 -90.2059 68 -89.2794 69 -89.8288 70 -54.0348
71 -54.2589 72 -52.8456 73 -53.4376 74 -52.8819 75 -53.3211
76 -53.0784 77 -53.0871 78 -54.7612 79 -52.7194 80 -52.9711
81 -53.3613 82 -53.2347 83 -52.8923 84 -52.8145 85 -53.0981
86 -53.2057 87 -52.2686 88 -52.4965 89 -53.6584 90 -53.0828
91 -52.8043 92 -53.3743 93 -51.8523 94 -53.3631 95 -54.1933
96 -52.8649 97 -53.4015 98 -53.0924 99 -53.3797 100 -53.2666
101 -54.3857 102 -53.1440 103 -53.0810 104 -53.1359 105 -53.3667
106 -53.3483 107 -52.5627 108 -52.8969 109 -52.7360 110 -52.5210
111 -53.1199 112 -52.4224 113 -51.5782 114 -54.5235 115 -52.8207
116 -53.7451 117 -53.1687 118 -52.6508 119 -53.3586 120 -52.8745
121 -52.7841 122 -53.1678 123 -52.6443 124 -53.1104 125 -52.6315
126 -53.5982 127 -53.3897 128 -54.0868 129 -75.3067 130 -75.0586
131 -75.2779 132 -75.4268 133 -75.0738 134 -75.3827 135 -74.9252
136 -75.2214 137 -75.6889 138 -76.5143 139 -75.1862 140 -74.9536
141 -75.5460 142 -75.5577 143 -74.6223 144 -75.6904 145 -75.9607
146 -75.6504 147 -75.9689 148 -77.2837 149 -76.0770 150 -75.5434
151 -75.5064 152 -75.3204 153 -75.1196 154 -75.2190 155 -75.5399
156 -75.5434 157 -75.2740 158 -75.6559 159 -75.5501 160 -75.4240
161 -74.3949 162 -75.1614 163 -71.6026 164 -74.4287 165 -74.9712
166 -74.9947 167 -75.3237 168 -74.8354 169 -75.4058 170 -74.9866
171 -75.2724 172 -74.9015 173 -75.2674 174 -74.8930 175 -75.1749
176 -75.0966 177 -74.6929 178 -73.4724 179 -76.0564 180 -76.0065
181 -76.1193 182 -77.2432 183 -75.6463 184 -75.5139 185 -75.1520
186 -75.3985 187 -75.0764 188 -75.3440 189 -74.1581 190 -75.8299
191 -76.4901 192 -75.7096 193 -74.8868 194 -75.5294 195 -75.0304
196 -75.3771 197 -75.4630 198 -75.4221 199 -75.5052 200 -75.3799
201 -75.2788 202 -75.1063 203 -75.4765 204 -75.4243 205 -75.4198
206 -75.3898 207 -75.1804 208 -75.6511 209 -75.5855 210 -75.3975
211 -75.4241 212 -75.5243 213 -75.3881 214 -75.3192 215 -75.5297
216 -75.1175 217 -36.7697 218 -35.8408 219 -35.1630 220 -36.9842
221 -35.7622 222 -37.0807 223 -35.1534 224 -35.0698 225 -35.4714
226 -34.9310 227 -33.9648 228 -35.2963 229 -37.6206 230 -35.2443
231 -35.4198 232 -35.3993 233 -36.6560 234 -36.6581 235 -35.6063
236 -36.0142 237 -35.4211 238 -37.6704 239 -37.9816 240 -36.9381
241 -37.1732 242 -36.7267 243 -37.0791 244 -37.0200 245 -37.0292
246 -36.5811 247 -36.7865 248 -37.2393 249 -37.1005 250 -36.5527
251 -36.8839 252 -36.9054 253 -37.0948 254 -36.1955 255 -36.1542
256 -36.8659 257 -37.0042 258 -36.4721 259 -37.1265 260 -36.0529
261 -37.3359 262 -38.0729 263 -36.8528 264 -37.2522 265 -36.9634
266 -37.1101 267 -37.1488 268 -37.0264 269 -36.8277 270 -37.2161
271 -37.3040 272 -36.9545 273 -37.7397 274 -37.9503 275 -36.9693
276 -37.1777 277 -36.8293 278 -37.2366 279 -36.9681 280 -37.0502
281 -36.5015 282 -36.6031 283 -37.2434 284 -37.0764 285 -36.7443
286 -36.8086 287 -36.8071 288 -37.1013 289 -36.1764 290 -36.6253
291 -36.8921 292 -37.0186 293 -36.3878 294 -37.0670 295 -36.0696
296 -37.3881 297 -38.2337 298 -36.8887 299 -37.1080 300 -36.9248
301 -37.1336 302 -37.2643 303 -37.0341 304 -36.9957 305 -37.1823
306 -37.4054 307 -37.1554 308 -36.5769 309 -36.5486 310 -36.6678
311 -36.7846 312 -36.7194 313 -36.8056 314 -36.6007 315 -36.6053
316 -36.6610 317 -36.3081 318 -36.1707 319 -36.4938 320 -37.0358
321 -36.9437 322 -37.1287 323 -36.3395 324 -36.4527 325 -36.4227
326 -35.5318 327 -35.5221 328 -35.5050 329 -37.6841 330 -38.0536
331 -38.0250 332 -36.8461 333 -36.6937 334 -36.8129 335 -37.5874
336 -37.4352 337 -37.1754 338 -37.1272 339 -37.1277 340 -37.2923
341 -36.5018 342 -36.5790 343 -36.4541 344 -37.1597 345 -37.2236
346 -37.2347 347 -36.6446 348 -36.6768 349 -36.6446 350 -36.6884
351 -36.5889 352 -36.5462 353 -37.0098 354 -36.9455 355 -36.9123
356 -36.5203 357 -36.6205 358 -36.4798 359 -36.8317 360 -36.8680
361 -36.9946 362 -36.4303 363 -36.5273 364 -36.5223 365 -37.3966
366 -37.6113 367 -37.5297 368 -37.1348 369 -37.1997 370 -37.3112
371 -39.2082 372 -36.7179 373 -37.0209 374 -39.7818 375 -39.5585
376 -38.9557 377 -39.7279 378 -36.3677 379 -36.5391 380 -36.2364
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736 6.4826 0.00000
737 6.4928 0.00000
738 6.4993 0.00000
739 6.5179 0.00000
740 6.5396 0.00000
741 6.5480 0.00000
742 6.5603 0.00000
743 6.5806 0.00000
744 6.5932 0.00000
745 6.6190 0.00000
746 6.6239 0.00000
747 6.6276 0.00000
748 6.6367 0.00000
749 6.6532 0.00000
750 6.6784 0.00000
751 6.6797 0.00000
752 6.6979 0.00000
753 6.7111 0.00000
754 6.7321 0.00000
755 6.7445 0.00000
756 6.7524 0.00000
757 6.7718 0.00000
758 6.7826 0.00000
759 6.8012 0.00000
760 6.8091 0.00000
761 6.8178 0.00000
762 6.8397 0.00000
763 6.8528 0.00000
764 6.8640 0.00000
765 6.8737 0.00000
766 6.8796 0.00000
767 6.9000 0.00000
768 6.9115 0.00000
769 6.9402 0.00000
770 6.9490 0.00000
771 6.9633 0.00000
772 6.9768 0.00000
773 6.9794 0.00000
774 6.9962 0.00000
775 7.0169 0.00000
776 7.0257 0.00000
777 7.0409 0.00000
778 7.0517 0.00000
779 7.0684 0.00000
780 7.0909 0.00000
781 7.0920 0.00000
782 7.1114 0.00000
783 7.1183 0.00000
784 7.1424 0.00000
785 7.1457 0.00000
786 7.1546 0.00000
787 7.1631 0.00000
788 7.1933 0.00000
789 7.1963 0.00000
790 7.2005 0.00000
791 7.2113 0.00000
792 7.2376 0.00000
793 7.2446 0.00000
794 7.2495 0.00000
795 7.2662 0.00000
796 7.2935 0.00000
--------------------------------------------------------------------------------------------------------
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
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.240 0.003 0.016 -0.019 0.006 0.029 -0.036
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.021 0.029 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.036 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.474 -3.320 0.133 -0.985 -1.030 -0.054 0.386 0.445
-3.320 1.619 -0.115 0.558 0.839 0.041 -0.208 -0.326
0.133 -0.115 3.299 0.095 -0.269 -0.842 -0.019 0.060
-0.985 0.558 0.095 3.630 0.594 -0.019 -0.938 -0.293
-1.030 0.839 -0.269 0.594 4.396 0.060 -0.289 -1.324
-0.054 0.041 -0.842 -0.019 0.060 0.224 0.003 -0.012
0.386 -0.208 -0.019 -0.938 -0.289 0.003 0.258 0.122
0.445 -0.326 0.060 -0.293 -1.324 -0.012 0.122 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5196.89511 -8299.25606 -4973.81334 652.51401 -1729.57636 928.73800
Hartree 13012.66165 10484.31769 12496.98085 420.62145 -1734.48283 480.44136
E(xc) -4966.90505 -4968.54705 -4965.63703 1.46962 0.58939 1.33290
Local -22769.41322-17183.19342-22397.73964 -1039.65839 3516.93205 -1341.02948
n-local -577.50248 -580.77887 -541.68602 -12.56336 -3.57163 3.89093
augment 254.64696 256.64734 245.89014 0.64892 -2.25176 -4.54930
Kinetic 19037.60047 19120.74833 18898.93096 -19.97011 -37.29423 -91.49755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.1699013 -160.4251604 -227.4371936 3.0621395 10.3446345 -22.6731360
in kB -62.3093610 -50.9557743 -72.2407775 0.9726260 3.2857618 -7.2016584
external PRESSURE = -61.8353043 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.165E+02 0.178E+02 0.290E+02 -.259E-12 -.931E-12 0.107E-11 0.165E+02 -.178E+02 -.289E+02 0.220E-01 0.351E-01 -.340E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64486 1.47957 17.06596 -0.085579 0.006949 0.017775
4.49188 1.47590 6.58062 0.042483 -0.053025 -0.003094
16.87340 4.72192 0.64441 -0.014900 0.005877 0.021524
5.32179 4.12215 5.03933 0.028416 -0.008414 0.075342
1.68099 1.81341 9.00169 -0.073670 -0.034798 -0.025396
4.78350 1.79770 13.44548 0.080477 -0.066003 -0.016889
1.60884 4.66709 10.60767 0.091143 -0.018809 0.009339
4.59923 4.61602 11.97995 -0.040633 0.000991 0.030201
0.26132 7.88276 17.00696 0.010848 0.004287 -0.007894
4.32862 7.12908 6.13975 0.018814 -0.006727 -0.008559
1.15744 10.23342 2.23036 0.009144 -0.015477 -0.030384
4.20333 9.48881 3.75072 -0.043089 -0.021780 -0.001088
1.46103 6.44551 7.93366 -0.013126 -0.058158 0.001161
4.91767 6.83681 14.41449 0.035755 0.054100 -0.028571
5.05058 9.97829 13.84755 -0.004983 0.018003 0.001303
1.38495 13.25091 0.04741 -0.033413 0.005833 0.000852
4.47129 13.77771 7.04461 0.081188 0.007249 -0.039308
1.68223 15.88229 2.19131 0.055730 0.007152 -0.020317
4.12741 15.98409 4.64169 -0.058310 -0.027923 -0.040455
1.45752 14.59393 7.97617 -0.004741 -0.011299 -0.035795
4.39250 13.02532 14.77470 0.095231 -0.019650 0.061165
1.57963 16.18496 10.72300 0.064250 -0.048551 -0.051974
4.62034 15.86592 12.36272 -0.072205 -0.034895 0.017167
6.87088 2.10548 15.68044 -0.030668 -0.060361 -0.063143
9.96346 1.59410 6.51801 0.063299 0.027876 -0.036363
7.04997 5.23163 2.92805 0.030210 0.009770 -0.010853
9.73811 4.05675 4.25672 -0.089247 0.026773 -0.017300
7.25487 1.45435 8.41448 -0.101932 -0.038350 -0.019609
9.84142 2.04004 14.59368 0.047711 -0.124236 0.075429
7.49516 4.33696 9.97719 0.008804 -0.037239 -0.030263
9.77531 4.37572 12.41695 0.221740 -0.394795 -0.385478
7.22515 6.99712 0.31076 -0.077663 0.050567 0.041528
9.96573 7.34617 5.63394 0.093921 0.051227 0.003284
6.97692 9.88317 2.00063 0.092058 0.113097 -0.092459
9.73537 10.16965 3.86343 -0.101485 -0.000751 -0.012657
7.63196 6.85232 7.87931 -0.042129 0.017056 0.057559
7.60986 11.17242 11.29803 0.054544 0.074817 0.069251
10.24345 11.37084 12.83668 -0.087811 0.168526 0.092224
7.14989 12.19177 16.58858 -0.004322 -0.003857 0.011194
10.22669 13.24675 6.56358 0.031117 -0.008353 -0.003612
7.10778 15.96784 3.31560 0.024537 -0.005636 -0.041414
9.98370 15.98384 4.67234 -0.055717 -0.010719 0.040281
7.45363 13.64322 8.59968 -0.039693 0.020831 -0.000051
10.19080 13.78548 14.74718 0.042860 0.009995 0.058984
7.32785 16.13878 10.58496 0.071873 0.031561 0.039214
9.55849 16.50513 12.99239 -0.084241 -0.147725 -0.004908
12.30024 1.14777 16.68773 -0.028308 0.040932 -0.014109
15.94705 1.31397 7.48992 0.054563 -0.000202 -0.004299
14.06653 3.25512 1.45577 0.006523 -0.057624 -0.021962
15.37204 2.99167 4.61790 0.030955 -0.014666 0.000058
12.89490 1.79785 8.93102 -0.007714 -0.038629 -0.024003
15.41858 0.14881 15.53534 0.014770 0.009005 0.049319
12.99801 3.86610 11.40284 0.012805 -0.066783 -0.043034
15.87371 5.01766 12.22744 -0.069210 -0.029604 -0.002772
13.22458 8.02595 16.93005 0.037659 -0.012107 0.113296
16.98179 5.52020 5.53559 0.093042 -0.058542 0.050467
12.12838 10.55293 1.50971 0.058082 0.042657 0.011291
16.78648 10.30979 5.11938 -0.006212 -0.043938 0.047738
15.25643 8.16982 14.35768 0.056855 0.010562 -0.033931
12.33191 12.13998 11.06451 0.040297 0.037479 0.065320
14.90004 11.26768 12.90316 -0.073129 0.030545 0.041314
12.59071 13.57137 16.80040 -0.100144 0.032916 -0.074647
16.01675 13.07443 6.76105 0.080624 0.045827 -0.001223
11.94584 16.25900 1.98713 0.047646 0.033661 -0.017079
14.34880 13.41576 4.27134 -0.008122 0.042511 0.039427
13.15985 13.25532 8.45744 -0.061680 0.026213 0.015111
15.62271 13.28456 15.23730 0.030870 -0.013078 -0.000052
13.61203 15.77171 10.64797 0.035909 0.011469 -0.019626
16.15901 15.95114 12.69840 -0.063308 -0.009512 -0.041451
1.36682 0.56728 1.55091 0.013085 -0.016318 -0.048946
0.90410 3.41582 0.01449 0.063690 0.007500 0.028416
4.02324 5.42779 5.36914 -0.000850 0.041900 -0.085484
3.20524 2.14133 7.86421 0.032012 0.072618 0.029250
5.79621 5.01895 10.57314 -0.024828 0.020321 -0.076988
17.04743 9.11330 1.21533 -0.006254 0.056263 -0.031576
2.77656 9.21412 2.48998 -0.008201 0.016320 0.076829
2.81433 7.56295 7.26030 -0.011571 0.081596 0.019246
17.12364 8.38910 9.13736 -0.013285 -0.014824 0.027538
3.96078 11.55791 13.54677 0.014255 -0.001745 0.006898
6.42106 10.12721 12.43002 -0.026411 -0.059005 -0.036144
16.91666 8.50515 15.23840 -0.072309 0.003025 0.054973
1.44774 12.03009 1.55082 0.070044 -0.021561 -0.012787
4.78579 14.80989 13.98897 0.052371 -0.013689 -0.024453
3.11936 15.33493 11.36138 -0.014953 0.062975 0.031323
3.00682 12.98112 16.23842 0.045808 0.015132 0.043853
10.47551 5.76225 4.69407 0.040580 -0.033437 0.047878
11.49869 4.95427 11.70156 -0.037083 0.068154 0.023618
8.53245 2.91752 15.57450 0.005307 0.095965 0.028419
10.14514 11.46148 5.54355 0.041125 0.021125 -0.036892
5.80430 7.27499 7.38722 0.031269 0.010740 -0.060532
6.47109 6.74950 15.62151 -0.034186 -0.032618 0.032228
6.87567 12.26604 9.84828 0.019835 -0.058408 -0.038220
8.78573 12.88460 15.52942 -0.037585 -0.019300 -0.045153
15.83929 1.43991 5.57719 -0.069994 0.003921 0.012555
15.29228 2.54435 2.70249 -0.059521 0.005248 0.015276
14.65377 2.32045 8.38770 0.018882 0.037209 0.065943
11.64263 2.01451 7.39404 -0.060308 0.009574 0.056978
12.69140 0.12956 9.88259 -0.010585 -0.049471 -0.079146
15.37339 6.33764 13.63494 0.031874 -0.018196 0.043203
13.54490 0.37039 15.51551 0.006808 -0.016729 -0.059840
11.74935 6.99049 7.66555 -0.014820 0.084272 -0.022084
14.65644 9.40097 13.02548 -0.014793 -0.012040 0.046062
11.79358 11.93703 0.23525 0.026266 -0.048552 -0.007527
15.58597 14.27447 5.41639 -0.065079 -0.076341 0.017981
12.64373 14.64702 1.25183 0.042449 0.015622 -0.007238
16.37021 14.38448 13.79142 0.047886 0.043957 0.035169
6.80049 4.16655 6.13812 -0.046920 -0.004866 -0.066281
3.44839 2.11621 14.68263 -0.084220 0.005025 0.019960
3.40673 6.40183 15.40942 -0.087948 -0.019230 -0.006310
4.69068 9.80299 15.71177 0.010002 -0.012661 0.019770
1.37604 15.81550 6.57849 -0.018974 0.034536 0.028608
7.09127 6.82649 3.84368 -0.046415 -0.002618 -0.009519
7.61807 10.48421 15.85109 0.032256 -0.025111 0.013644
7.41703 15.84941 1.53301 -0.047620 0.041033 -0.001991
15.55763 16.72480 8.03460 -0.046654 -0.002078 0.021409
13.07528 4.74849 1.82720 0.024345 0.084559 -0.055506
15.87267 16.00010 16.78918 -0.007612 0.008356 -0.026772
13.32615 2.60122 12.73705 -0.028706 0.034510 0.003839
0.55229 6.58920 4.24041 -0.062269 0.074794 -0.043398
15.18923 9.39697 4.84387 0.015618 0.041354 -0.087341
11.03222 13.47475 10.75421 -0.007951 -0.058599 -0.073311
15.23306 13.02177 2.66970 0.002359 -0.064862 -0.070361
12.82682 15.26906 12.26672 0.004138 -0.014763 0.055123
4.41061 11.95834 6.73941 -0.083395 -0.006121 0.022043
8.12277 8.20795 9.04367 0.075799 -0.017986 -0.053327
13.25379 17.02527 3.07850 -0.077422 -0.028779 0.004469
13.74876 3.77610 5.08974 -0.050071 -0.003706 -0.015093
11.37430 6.90372 15.33014 0.026874 -0.002580 0.121224
4.65975 2.62558 5.40572 -0.022657 0.017421 -0.019594
5.77656 4.27466 3.43544 -0.029749 0.001369 -0.034497
0.34341 1.70403 8.04430 0.021529 0.005589 0.020039
1.79570 0.51961 10.02490 0.001308 0.037588 -0.007651
4.74944 3.01534 12.34491 -0.008135 0.029548 -0.017977
1.51029 3.14344 9.98755 0.004099 0.023398 0.013022
4.95539 5.61864 13.24692 0.008062 -0.022146 -0.021928
2.96496 4.81052 11.54637 -0.017339 0.003523 -0.012250
16.29365 1.39572 16.27185 0.033817 -0.002113 0.002650
16.82407 6.26456 0.05883 -0.002838 -0.016325 0.001074
4.31804 8.26962 4.89469 0.007407 0.002144 0.004451
5.63124 9.69113 2.96225 -0.047286 -0.011671 0.032290
0.95059 5.35257 6.79663 -0.034551 0.021907 -0.035241
1.85368 5.68948 9.33227 -0.015358 0.034364 -0.016406
4.76522 8.29061 13.57793 -0.006571 -0.030297 0.006900
0.07907 7.35237 8.19773 0.005811 0.009618 -0.004075
4.27984 14.66063 5.60916 -0.000715 -0.022025 0.017178
1.66122 14.75169 0.95066 -0.000411 -0.004035 -0.003454
4.07856 0.13668 5.63607 0.003961 0.065316 0.031198
5.62375 16.05995 3.83809 -0.015479 0.000838 0.005576
3.01326 15.90993 3.37590 0.012673 -0.001015 0.004381
3.08326 14.09607 7.94963 -0.050757 0.016542 0.031049
0.22986 13.47542 7.69863 -0.034586 -0.030734 -0.020663
1.10840 15.18448 9.47003 0.004416 0.038794 0.052346
4.55311 0.32242 12.76024 -0.005226 0.065462 0.017489
5.90889 15.72572 11.29857 0.013774 -0.005585 -0.027234
16.98485 13.16279 16.30567 -0.004138 0.005501 -0.000051
9.65856 2.88757 5.48017 -0.010102 -0.025367 0.018668
8.38698 4.29134 3.32043 0.036672 -0.016908 0.022463
8.63018 1.34553 7.47129 0.006422 -0.003820 0.004212
5.92466 1.23526 7.41215 0.018139 0.006577 0.003999
7.23027 0.30513 9.59277 0.001424 -0.004073 -0.012533
10.15795 2.86446 13.20933 -0.001552 0.093153 -0.069848
7.20186 2.90156 9.16046 0.013754 0.067081 0.025677
9.15561 5.38109 13.43604 -0.184696 0.338488 0.333941
8.72491 4.10814 11.03897 0.027095 0.009728 0.044184
6.25255 1.79525 14.17764 -0.008779 0.018429 0.044380
6.87608 5.68090 1.33104 -0.011072 -0.007518 0.009162
9.83691 8.69323 4.65553 0.001816 -0.026566 0.009299
7.03271 8.42321 1.15422 -0.001156 -0.064855 -0.030446
10.91434 10.33824 2.66798 0.000832 -0.006578 0.003599
8.28055 10.09970 3.07445 0.041466 0.007555 0.023343
8.65135 6.97952 6.56481 -0.008063 -0.006289 -0.002091
7.85773 5.44044 8.74834 -0.009723 -0.001568 0.006428
10.10631 10.05325 13.80328 0.014782 -0.118436 -0.019773
10.83817 12.62827 13.70427 -0.004048 -0.125646 -0.072453
11.31417 10.95767 11.63439 0.060130 -0.033688 -0.065031
8.79300 11.87688 12.23392 -0.015122 -0.043687 -0.041099
8.85273 6.92568 0.03801 0.087579 -0.038803 -0.041893
6.87347 11.19561 1.06774 -0.026599 -0.072797 0.042367
10.27285 14.61546 5.54830 -0.005546 0.029998 -0.025596
10.18986 0.20820 5.54929 -0.005844 -0.010703 -0.005213
10.69160 16.02959 3.16053 0.003855 0.000782 -0.009805
8.30832 15.92887 4.34754 0.061902 0.004372 0.013897
8.82155 13.37512 7.56623 -0.002576 0.002321 0.004259
6.00976 14.02927 7.72962 0.009872 -0.004051 0.003210
9.76279 15.09202 13.81662 -0.026133 0.119368 -0.082983
7.81199 14.92859 9.56679 -0.008285 -0.027879 -0.011329
9.32606 0.52473 14.12165 0.006792 0.094828 0.059361
8.39072 16.36883 11.82335 0.003004 0.002939 0.002226
5.77012 12.65860 15.62275 -0.107053 0.027125 -0.061131
11.64832 0.18856 0.72638 -0.002915 -0.047526 0.028311
13.23574 2.28403 0.45846 0.026041 0.020749 0.023870
16.60524 4.08186 4.83046 -0.016385 0.004851 -0.003059
12.61790 3.03988 10.00227 0.002505 0.068326 0.070795
0.18409 5.10801 11.38929 -0.021076 0.005645 0.003708
14.50043 4.72908 11.30573 0.039585 0.018435 0.018157
11.14864 1.80232 15.70031 -0.016011 0.004679 -0.017000
14.28818 7.45385 0.94471 0.002516 0.014990 -0.050747
12.46675 9.25948 0.51253 0.012282 -0.028585 -0.028536
16.43157 11.67899 5.98666 -0.010578 0.006722 -0.004018
0.41544 10.55820 3.71497 0.003416 0.006743 -0.009903
15.60119 6.13358 6.19425 -0.040312 0.023397 -0.004066
11.21235 7.80109 6.62115 -0.034092 -0.037734 0.002623
15.25436 11.88711 14.40791 0.002050 -0.009828 -0.016187
16.25049 11.55485 11.97786 0.058449 -0.023048 0.051039
13.64129 12.04737 12.11433 -0.017727 -0.010280 -0.016016
14.09432 8.35365 15.56555 -0.011628 0.006753 0.000941
12.17218 6.83448 16.52776 -0.064665 -0.010760 -0.096570
14.57322 12.94266 7.62531 0.008019 -0.016680 0.004133
11.72859 13.33998 7.47246 0.014293 -0.011883 0.008922
12.95303 11.99104 9.51885 0.017340 -0.013939 -0.037158
13.51015 14.60804 9.39230 0.001202 -0.012879 -0.002152
15.85540 17.08493 13.91644 0.007874 -0.004543 -0.019051
0.46303 16.23795 11.96034 -0.020572 0.006903 0.031089
15.14051 16.00623 11.36060 0.025964 0.002452 0.032964
14.17473 13.51865 16.12003 -0.000326 -0.007528 0.006159
11.52975 14.18947 15.67886 0.055985 -0.028965 0.068690
16.92461 4.80293 2.12451 0.010951 -0.006757 -0.015432
1.60622 0.97729 16.06525 0.023414 -0.004960 -0.015350
3.93271 10.74088 4.48648 0.020137 0.004842 -0.000745
0.19700 8.00257 10.18838 0.010702 0.004763 -0.022320
1.71769 7.63220 17.04087 0.003425 -0.006503 0.022315
16.09105 8.76684 9.12524 0.011482 -0.009551 -0.013666
6.95548 0.80620 16.42823 0.012671 0.014499 0.004530
5.90442 2.96835 16.43467 0.004489 0.015731 0.006944
10.71501 3.42784 3.31891 0.016889 -0.013832 -0.007613
8.33422 10.11159 10.56223 -0.001993 -0.019547 -0.004313
7.05626 13.36000 0.40389 0.031388 0.006867 0.006869
10.76862 16.86231 12.24195 0.045017 0.014977 -0.011560
15.38132 4.12864 0.43219 -0.002858 0.000740 -0.001625
16.09538 3.80740 13.07378 0.017373 0.017109 -0.009756
0.59785 9.55155 6.01633 0.000615 0.020489 -0.010250
13.34549 10.76221 2.33903 -0.026120 -0.010142 -0.000235
12.14176 7.65901 8.44625 0.011870 -0.018204 0.009770
12.57961 6.37287 7.28452 0.024753 -0.027979 0.002736
13.16140 14.29970 4.08573 -0.001271 -0.007761 -0.013544
0.55610 15.53673 3.09857 -0.028862 -0.010385 0.001801
13.80200 12.16731 4.87736 0.005473 -0.004287 -0.007379
0.91155 1.01411 2.45521 -0.013335 0.022374 0.028736
1.87352 3.64403 0.50117 -0.037044 -0.002322 -0.011102
3.25555 4.96547 6.00880 -0.032617 -0.031774 0.018867
2.79001 3.00191 7.29812 -0.002660 -0.024597 0.016321
5.98240 6.10388 10.69081 0.000904 -0.018153 0.001640
16.24200 9.78122 0.85825 0.011982 -0.028422 -0.002193
2.41712 8.17598 2.61677 0.001740 -0.004512 -0.001126
2.23141 8.29621 6.66688 0.013349 -0.033649 0.019991
2.88820 11.35205 13.71260 -0.020421 -0.011755 -0.017016
5.78883 9.61530 11.66536 0.018744 0.022205 0.032118
0.57019 8.18059 14.59730 0.031920 -0.016799 -0.026610
0.85387 12.59026 2.29407 -0.018337 0.034533 0.020897
5.86084 14.88741 14.24857 -0.024535 -0.007964 0.025386
2.69410 14.46598 11.89646 -0.000205 -0.038210 0.010930
3.06583 11.88177 16.38747 -0.004939 0.002582 -0.010305
10.74542 6.10196 3.67362 -0.009153 0.013402 -0.014499
11.29507 5.49045 10.75539 -0.010017 -0.021380 0.026966
8.43367 3.90542 15.07121 -0.005049 -0.047726 0.022971
11.19689 11.12571 5.65020 -0.012662 0.016006 0.018824
5.85743 8.37966 7.49671 -0.000187 0.004057 0.004517
6.78865 5.69478 15.47796 -0.001967 -0.004254 -0.000218
6.41451 11.46245 9.23699 -0.001924 0.027532 -0.002491
9.36404 11.94824 15.64189 0.005021 0.000598 0.002045
16.80870 1.09415 5.17514 0.026387 -0.008929 0.006359
15.21541 1.45049 2.63745 -0.003501 -0.005167 -0.003376
14.56316 3.34875 7.99763 -0.007295 -0.021083 0.004253
12.33051 1.81222 6.55090 0.029577 -0.014304 -0.053259
11.94947 16.72498 9.27145 0.020659 0.035982 0.015521
15.89020 5.83417 14.48090 -0.015904 0.021457 -0.030039
13.33345 0.90899 14.57459 -0.016499 -0.008204 0.031928
13.56525 9.21437 13.03080 -0.008578 0.014553 -0.022081
11.54922 11.36002 16.46256 -0.009138 0.012608 0.010161
15.14653 15.18779 5.83463 -0.010406 0.030171 0.006045
12.40799 13.89074 2.02021 0.003280 -0.021739 0.018392
16.66781 13.56200 13.11398 -0.007706 -0.013913 -0.004088
2.37321 1.03985 1.50887 0.007661 -0.009845 0.021837
1.01222 3.64576 16.09258 -0.013003 0.009340 -0.008622
3.51878 5.62330 4.40602 0.001246 -0.010869 0.031038
3.91372 2.61400 8.57816 -0.022878 -0.029071 -0.040170
5.21018 4.94060 9.63403 0.015741 0.002911 0.054544
16.56990 8.53384 2.02444 -0.014211 -0.027224 0.026449
3.27065 9.21678 1.50001 0.003052 0.002833 -0.050898
3.19671 8.15113 8.11663 0.001263 -0.023805 -0.037526
4.05795 11.91705 12.50938 -0.011712 0.009002 -0.021660
7.14852 9.32881 12.68644 -0.015167 0.024172 0.002960
17.00899 9.60520 15.31729 0.005182 0.011846 0.004811
2.49435 12.22454 1.86925 -0.029188 -0.010725 0.012095
4.29393 15.47840 14.72435 -0.016085 0.031519 0.013112
3.56395 14.90378 10.44776 -0.002899 -0.023815 -0.048279
3.65612 13.36106 17.05877 -0.026055 -0.024662 -0.047323
11.45525 5.51676 5.15286 -0.044198 0.027754 -0.006709
11.76798 5.74455 12.42782 0.013061 -0.029689 -0.027669
8.87036 3.09846 16.60964 0.019627 -0.009065 -0.033931
9.60978 10.85915 6.30092 -0.014653 -0.033376 0.015944
5.27515 6.97301 8.31368 -0.004449 -0.016985 0.048655
7.25881 7.30230 15.07512 0.028773 0.022616 -0.025250
6.00973 12.82022 10.26223 -0.019494 0.028609 -0.006439
8.25325 12.70067 14.56720 0.008658 0.006203 0.038921
15.11218 0.65318 5.29795 0.004385 0.011128 -0.013925
16.30724 2.77627 2.33880 0.043009 0.008557 0.006224
15.10354 2.46671 9.39283 -0.005319 -0.012718 -0.055009
11.58098 3.12211 7.40479 0.004173 0.003803 -0.007139
12.09195 0.48359 10.74341 -0.023122 0.022642 0.035634
14.32672 5.97649 13.72826 -0.009220 -0.016921 -0.019696
13.18179 16.49131 15.31927 -0.006547 0.000186 -0.007638
15.00824 9.02253 12.04972 0.000014 -0.022042 -0.027394
10.81361 12.37978 0.50477 -0.021915 0.024966 -0.007889
16.46445 14.55690 4.82024 0.044650 0.014338 -0.010738
13.71843 14.84659 1.42608 -0.027722 0.011161 0.022128
0.18138 14.69925 14.29243 -0.041619 -0.027709 0.001998
6.47903 4.19551 7.18356 0.002438 -0.000513 0.038745
7.37046 3.24189 5.99942 0.014341 -0.012882 0.008332
7.48251 5.00383 5.96914 0.014708 0.011949 0.004966
3.54297 3.12912 15.10185 0.009709 -0.018017 -0.012139
2.45618 2.02507 14.21463 0.040440 0.004157 0.012159
3.49972 1.39839 15.51224 0.018227 0.008793 -0.020918
3.30906 7.04959 16.28773 0.014979 0.001841 -0.014873
2.47767 6.45104 14.81951 0.047948 0.002030 0.016443
3.52846 5.36856 15.77429 0.003473 0.025235 -0.010043
5.13017 8.91190 16.17497 -0.002757 0.020403 -0.005127
4.88482 10.66185 16.35588 0.007862 -0.007474 -0.008301
3.59579 9.63679 15.67175 0.007917 0.001594 -0.015484
0.37678 16.21570 6.39312 0.017346 -0.006772 -0.002688
2.05828 16.65665 6.74571 -0.007198 -0.013823 0.002596
1.68905 15.29386 5.66204 0.000489 -0.012215 -0.014786
6.22591 7.42304 3.53811 0.015224 -0.013760 -0.000555
7.07577 6.73684 4.93147 0.005168 -0.002697 0.004909
7.98049 7.40522 3.56214 0.012703 0.007129 -0.000666
6.93375 9.68631 16.13030 0.010614 0.012172 -0.001501
7.73916 10.50743 14.76099 -0.005794 0.005741 -0.001217
8.59979 10.19659 16.26048 -0.005926 0.003850 0.003627
7.23630 14.79263 1.19260 -0.007425 -0.016687 -0.007013
6.72623 16.49958 0.97582 0.013609 -0.022086 0.002294
8.45718 16.11525 1.30331 -0.008821 0.000071 0.022392
16.17160 15.91757 7.63913 0.011289 -0.005966 -0.004275
15.66500 16.69338 9.12935 0.007208 -0.001081 -0.011994
14.50669 16.49685 7.80091 0.019427 -0.000947 -0.002776
12.24057 4.41073 2.46203 -0.033617 -0.015841 0.023252
13.63576 5.53395 2.34946 -0.010948 -0.020276 -0.006525
12.64966 5.17644 0.90476 0.007086 -0.017883 0.035974
16.93262 15.72602 16.75208 0.011266 -0.008758 0.012860
15.26198 15.09836 16.81426 0.000420 -0.004355 -0.001256
15.74968 16.50808 0.60446 0.008332 0.006583 0.008195
14.24942 2.03774 12.54353 0.025102 -0.017886 0.002514
13.42235 3.09270 13.71756 0.011465 -0.008703 0.000042
12.47244 1.91333 12.79246 0.001093 -0.003279 -0.006690
0.92964 7.53921 4.64542 -0.005954 -0.022361 -0.001245
1.38409 6.08027 3.73397 0.010152 -0.017530 0.005263
16.93575 6.82366 3.44343 0.034109 -0.010814 0.030361
14.56841 9.91067 4.09343 0.011133 -0.022051 0.021015
15.35966 8.36895 4.49731 -0.005847 -0.004744 -0.000929
14.60897 9.34119 5.77579 -0.006491 0.002768 0.032940
11.33614 14.37775 10.22609 0.001594 0.012920 -0.010463
10.37041 12.91646 10.06836 0.007907 0.027307 0.012507
10.42206 13.75848 11.61233 -0.015786 0.010048 0.031604
15.69279 13.91875 2.22879 -0.007824 0.003674 0.011665
16.04103 12.31045 2.89517 -0.026174 0.025424 0.008001
14.59069 12.55214 1.91396 0.022338 0.021964 0.031557
13.38592 14.41598 12.67865 -0.008064 0.022342 -0.009346
13.00088 16.12863 12.93412 0.011014 -0.012639 -0.018889
11.77051 15.03257 12.31327 0.006385 0.005287 -0.009671
3.45697 11.65483 6.28834 0.026792 0.004569 0.003349
5.22966 11.60329 6.10302 0.025607 -0.001807 -0.015367
4.48813 11.45925 7.71869 0.008196 0.000909 -0.011866
9.15432 8.06108 9.39821 -0.018938 0.012300 0.010369
8.07213 9.19342 8.55965 -0.003897 0.001942 0.004402
7.47249 8.22523 9.92755 -0.023217 -0.003176 0.031398
13.35159 16.44357 4.00429 0.019466 0.000820 0.009530
14.22899 17.02550 2.57770 0.037335 0.000598 -0.016431
12.97630 0.90416 3.34715 0.006370 0.014732 0.004998
13.67026 3.95117 6.16899 0.019994 -0.007072 -0.008197
13.67136 4.75758 4.60083 -0.005795 -0.009154 0.003647
12.88901 3.16586 4.77216 0.019669 0.015934 0.002618
15.80767 6.68604 6.98223 0.010947 -0.004595 -0.006320
10.98990 6.33374 8.12207 -0.015486 -0.024667 0.012705
0.65440 9.22506 8.95022 0.008142 0.007993 0.001934
16.09128 11.86215 11.07195 -0.015996 0.021863 -0.054845
10.09159 9.17567 13.38352 0.002421 0.067149 0.035734
9.08900 6.43718 16.39264 -0.026987 0.036902 0.065013
15.03121 6.92110 0.59954 -0.014557 0.013485 0.016010
10.63331 7.71308 15.40957 -0.012785 0.006170 -0.013564
12.00989 7.08606 14.44934 0.013290 0.005953 -0.041431
10.85353 5.94951 15.17812 -0.013521 -0.018936 -0.009233
-----------------------------------------------------------------------------------
total drift: 0.084678 -0.020662 0.083524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4657281456 eV
energy without entropy= -2279.4916188415 energy(sigma->0) = -2279.47435838
d Force =-0.6605775E-02[-0.328E-01, 0.196E-01] d Energy =-0.6142827E-02-0.463E-03
d Force =-0.2056260E+01[-0.217E+01,-0.195E+01] d Ewald =-0.2056079E+01-0.182E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.006143 1 .order 0.006606 -0.019575 0.032786
(g-gl).g = 0.251E-01 g.g = 0.233E-01 gl.gl = 0.790E-01
g(Force) = 0.233E-01 g(Stress)= 0.000E+00 ortho =-0.180E-02
gamma = 0.31800
trial = 0.86085
opt step = 0.33265 (harmonic = 0.32182) maximal distance =0.00251109
next E = -2279.475680 (d E = -0.00381)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8929739E-02 (-0.7937514E-01)
number of electron 1204.0000364 magnetization
augmentation part 54.0302168 magnetization
free energy = -0.227947466200E+04 energy without entropy= -0.227949879200E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1971912E-02 (-0.3004354E-02)
number of electron 1204.0000364 magnetization
augmentation part 54.0326425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
1.0013
free energy = -0.227947663391E+04 energy without entropy= -0.227950061207E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6455885E-03 (-0.1215798E-03)
number of electron 1204.0000364 magnetization
augmentation part 54.0315056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
0.9840 1.9407
free energy = -0.227947598832E+04 energy without entropy= -0.227949978442E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2624788E-03 (-0.1319110E-03)
number of electron 1204.0000364 magnetization
augmentation part 54.0311115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
1.9593 0.8392 0.8392
free energy = -0.227947572584E+04 energy without entropy= -0.227949936743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2669028E-04 (-0.4065499E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0313119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.0382 0.9415 0.9415 0.6035
free energy = -0.227947569915E+04 energy without entropy= -0.227949932386E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2489357E-04 (-0.1529519E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0312712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.3251 1.0152 1.0152 0.7842 0.7842
free energy = -0.227947567426E+04 energy without entropy= -0.227949928300E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2021165E-04 (-0.9415517E-06)
number of electron 1204.0000364 magnetization
augmentation part 54.0313015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
2.5968 1.7552 0.9220 0.9220 1.0295 0.7207
free energy = -0.227947565405E+04 energy without entropy= -0.227949923998E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1651094E-04 (-0.1823973E-05)
number of electron 1204.0000364 magnetization
augmentation part 54.0313471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
3.0579 2.0902 0.8845 0.8845 1.1760 0.9534 0.7833
free energy = -0.227947563753E+04 energy without entropy= -0.227949919895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1960827E-05 (-0.2679714E-05)
number of electron 1204.0000364 magnetization
augmentation part 54.0313471 magnetization
free energy = -0.227947563557E+04 energy without entropy= -0.227949918469E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4932 2 -89.9750 3 -90.3002 4 -88.6781 5 -89.6428
6 -88.8950 7 -90.0178 8 -89.2606 9 -89.2523 10 -88.8341
11 -89.0673 12 -88.8679 13 -89.4110 14 -88.7219 15 -88.5921
16 -89.8721 17 -89.9088 18 -90.1372 19 -91.0097 20 -89.5995
21 -88.6615 22 -89.4856 23 -89.0044 24 -88.1834 25 -90.1261
26 -89.0549 27 -89.2897 28 -90.0602 29 -89.0887 30 -89.1656
31 -87.6504 32 -89.1406 33 -89.3367 34 -89.1553 35 -90.0067
36 -88.8521 37 -88.5423 38 -89.2843 39 -87.9860 40 -90.6560
41 -91.3811 42 -90.9581 43 -90.1194 44 -88.9878 45 -89.8565
46 -89.1716 47 -90.1078 48 -88.5409 49 -90.4893 50 -89.1399
51 -88.8735 52 -89.3111 53 -88.5478 54 -89.3783 55 -89.4676
56 -89.2682 57 -89.2469 58 -88.9821 59 -89.0426 60 -89.4060
61 -89.4638 62 -89.4795 63 -89.7239 64 -89.7959 65 -88.0780
66 -90.4229 67 -90.2094 68 -89.2854 69 -89.8276 70 -54.0399
71 -54.2537 72 -52.8435 73 -53.4311 74 -52.8659 75 -53.3230
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81 -53.3627 82 -53.2391 83 -52.9007 84 -52.8263 85 -53.1013
86 -53.1999 87 -52.2415 88 -52.4729 89 -53.6630 90 -53.0831
91 -52.7929 92 -53.3773 93 -51.8975 94 -53.3677 95 -54.1974
96 -52.8631 97 -53.4053 98 -53.0953 99 -53.3684 100 -53.2669
101 -54.3841 102 -53.1396 103 -53.0925 104 -53.1414 105 -53.3707
106 -53.3484 107 -52.5643 108 -52.8885 109 -52.7255 110 -52.5277
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116 -53.7420 117 -53.1729 118 -52.6437 119 -53.3551 120 -52.8756
121 -52.7910 122 -53.1660 123 -52.6479 124 -53.1170 125 -52.6286
126 -53.6040 127 -53.3874 128 -54.0588 129 -75.3053 130 -75.0480
131 -75.2926 132 -75.4284 133 -75.0641 134 -75.3801 135 -74.9122
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141 -75.5567 142 -75.5557 143 -74.6218 144 -75.6850 145 -75.9754
146 -75.6582 147 -75.9795 148 -77.2913 149 -76.0985 150 -75.5405
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161 -74.3708 162 -75.1596 163 -71.5099 164 -74.4153 165 -74.9753
166 -74.9879 167 -75.3259 168 -74.8427 169 -75.3983 170 -75.0115
171 -75.2550 172 -74.8953 173 -75.2652 174 -74.9241 175 -75.1605
176 -75.1220 177 -74.6704 178 -73.5064 179 -76.0582 180 -76.0031
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186 -75.4013 187 -75.0743 188 -75.3641 189 -74.1922 190 -75.8337
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196 -75.3890 197 -75.4655 198 -75.4187 199 -75.5009 200 -75.3694
201 -75.2712 202 -75.1147 203 -75.4824 204 -75.4158 205 -75.4331
206 -75.3674 207 -75.1679 208 -75.6364 209 -75.5979 210 -75.3904
211 -75.4280 212 -75.5189 213 -75.3752 214 -75.3335 215 -75.5256
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376 -38.9425 377 -39.7422 378 -36.3373 379 -36.4991 380 -36.1945
E-fermi : 0.8109 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5194.58286 -8300.03007 -4976.63895 654.85188 -1731.34074 952.53201
Hartree 13012.88627 10484.02427 12495.12582 420.52121 -1733.57409 482.33867
E(xc) -4966.87085 -4968.51636 -4965.59410 1.45966 0.59796 1.24877
Local -22771.71133-17182.05969-22393.11314 -1041.68548 3517.58230 -1363.91623
n-local -577.61915 -580.93043 -542.01117 -12.31565 -3.77411 5.66289
augment 254.65559 256.65935 245.91016 0.64174 -2.25080 -4.70499
Kinetic 19037.38448 19120.62379 18898.79699 -20.03202 -37.29513 -92.39026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.2209700 -160.5922514 -227.8875180 3.4413562 9.9454017 -19.2291452
in kB -62.3255819 -51.0088474 -72.3838138 1.0930765 3.1589536 -6.1077451
external PRESSURE = -61.9060810 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.163E+02 0.166E+02 0.280E+02 -.426E-13 0.711E-13 0.158E-11 0.164E+02 -.166E+02 -.279E+02 -.259E-02 -.928E-04 -.694E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64382 1.47926 17.06620 -0.024046 0.010003 0.002651
4.49314 1.47503 6.58067 -0.000403 -0.005840 0.001386
16.87306 4.72202 0.64487 -0.002939 0.003914 0.003357
5.32251 4.12204 5.04021 0.004923 -0.001860 0.023061
1.67968 1.81303 9.00155 -0.015541 -0.006765 -0.011418
4.78448 1.79716 13.44559 0.033153 -0.009871 -0.008915
1.61024 4.66671 10.60750 0.022956 -0.003374 0.014759
4.59777 4.61587 11.98031 0.014294 0.006488 0.010267
0.26130 7.88313 17.00621 0.004240 -0.008356 0.008509
4.32964 7.12923 6.13941 -0.007880 -0.007239 0.007156
1.15792 10.23313 2.22929 -0.005811 -0.005363 0.005513
4.20186 9.48853 3.75056 -0.003852 -0.010342 0.009136
1.46052 6.44455 7.93343 0.005435 -0.014490 0.008001
4.91832 6.83731 14.41425 0.013074 0.006048 -0.011314
5.05023 9.97855 13.84767 -0.000221 -0.004067 -0.007958
1.38419 13.25106 0.04729 -0.005779 0.001214 0.003637
4.47268 13.77770 7.04406 0.013300 0.002346 -0.006081
1.68337 15.88222 2.19130 0.004293 0.007874 -0.008488
4.12594 15.98397 4.64149 -0.007522 -0.009383 -0.008697
1.45672 14.59377 7.97583 0.011115 -0.001591 -0.012284
4.39450 13.02466 14.77582 -0.009330 0.007173 -0.003615
1.58091 16.18451 10.72241 0.007057 -0.013262 -0.019222
4.61887 15.86552 12.36336 -0.008079 -0.001960 -0.006971
6.86974 2.10441 15.67950 0.014984 0.000064 -0.017781
9.96469 1.59441 6.51730 0.007269 0.010278 -0.002361
7.05110 5.23183 2.92809 -0.003297 0.001369 -0.010688
9.73706 4.05725 4.25668 -0.023902 0.002781 -0.009122
7.25268 1.45409 8.41428 -0.008231 -0.005331 0.000362
9.84262 2.03824 14.59491 0.003139 0.003835 -0.010828
7.49503 4.33659 9.97625 0.034311 -0.013675 0.034102
9.77660 4.37184 12.41296 0.022363 -0.012873 -0.014547
7.22393 6.99791 0.31129 -0.007702 -0.005142 -0.000538
9.96757 7.34682 5.63404 0.018018 0.011592 0.005568
6.97901 9.88475 1.99978 0.006687 -0.005509 -0.008067
9.73346 10.16946 3.86347 -0.011696 -0.000749 0.000697
7.63108 6.85280 7.88012 -0.004537 -0.007654 0.020614
7.61109 11.17351 11.29863 -0.000789 0.012472 0.016503
10.24185 11.37212 12.83769 -0.016048 0.033496 0.010390
7.14914 12.19165 16.58859 -0.021429 -0.015244 0.006108
10.22791 13.24658 6.56341 -0.006016 0.000286 0.001749
7.10821 15.96768 3.31492 0.032778 -0.002384 0.022747
9.98228 15.98347 4.67297 0.004512 0.003155 0.016252
7.45239 13.64336 8.59965 0.004469 0.012829 0.000367
10.19132 13.78548 14.74828 0.037291 0.036927 -0.006660
7.32948 16.13899 10.58532 0.011375 0.021113 0.011410
9.55707 16.50332 12.99201 -0.017761 -0.009266 -0.005015
12.29950 1.14888 16.68823 -0.006924 0.007796 -0.024777
15.94857 1.31397 7.48966 -0.001870 0.001561 0.002758
14.06667 3.25434 1.45548 -0.001513 -0.015713 -0.008798
15.37246 2.99193 4.61782 0.006397 -0.010923 0.002954
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15.66435 16.69347 9.12922 0.014157 -0.001887 -0.004360
14.50697 16.49705 7.80151 0.006935 -0.003131 -0.010743
12.24007 4.41063 2.46264 -0.010653 -0.007075 0.003308
13.63541 5.53388 2.34908 -0.001056 -0.011210 0.001716
12.65035 5.17634 0.90520 -0.006967 -0.008319 0.011648
16.93267 15.72611 16.75135 0.004396 -0.005583 0.018149
15.26192 15.09829 16.81458 0.001639 -0.000001 -0.005877
15.74901 16.50817 0.60469 0.014739 0.001996 0.000551
14.24969 2.03777 12.54291 0.007411 -0.009221 0.011844
13.42171 3.09280 13.71740 0.015350 -0.005613 0.001695
12.47225 1.91327 12.79299 0.003195 -0.000025 -0.011786
0.92933 7.53915 4.64516 0.002477 -0.010773 0.003273
1.38469 6.08012 3.73321 -0.001443 -0.007832 0.013165
16.93638 6.82353 3.44425 0.009443 -0.004394 0.004532
14.56908 9.91055 4.09401 -0.003079 -0.010669 0.003979
15.36000 8.36902 4.49724 -0.008293 -0.004209 0.000992
14.60808 9.34107 5.77642 0.008848 0.002605 0.009455
11.33656 14.37789 10.22588 -0.005756 0.005541 -0.001384
10.37105 12.91637 10.06896 -0.003945 0.016834 -0.000468
10.42117 13.75858 11.61326 0.004442 0.005113 0.002592
15.69313 13.91887 2.22838 -0.007887 0.001966 0.011036
16.04080 12.31042 2.89459 -0.008907 0.013028 0.013107
14.59125 12.55220 1.91452 0.004331 0.011630 0.009116
13.38556 14.41604 12.67827 0.001132 0.011012 0.001182
13.00024 16.12844 12.93404 0.015226 -0.002872 -0.007750
11.77012 15.03235 12.31384 0.010055 0.006669 -0.014124
3.45742 11.65502 6.28910 0.009662 0.000474 -0.008901
5.23027 11.60292 6.10229 0.005846 0.003304 0.001971
4.48753 11.45946 7.71867 0.014214 -0.002656 -0.005977
9.15378 8.06095 9.39725 -0.004019 0.007679 0.019787
8.07245 9.19336 8.55955 -0.007534 0.001340 0.003992
7.47178 8.22529 9.92826 -0.002078 -0.002661 0.007226
13.35081 16.44356 4.00416 0.021978 0.001455 0.005166
14.22970 17.02553 2.57712 0.009387 -0.000053 0.000108
12.97596 0.90419 3.34724 0.008585 0.006407 0.000476
13.66947 3.95129 6.16929 0.022043 -0.005031 -0.007530
13.67184 4.75760 4.60077 -0.010552 -0.004280 0.002777
12.88942 3.16586 4.77260 0.004473 0.008929 -0.005071
15.80731 6.68666 6.98303 0.007883 -0.020579 -0.027531
10.98933 6.33363 8.12263 0.001626 -0.010570 -0.003072
0.65455 9.22514 8.94975 0.002794 0.004195 0.007769
16.09136 11.86258 11.07050 -0.004676 -0.004590 0.020535
10.09154 9.17631 13.38373 0.001631 0.008715 0.008707
9.08963 6.43715 16.39246 -0.018311 0.008681 0.017898
15.03039 6.92159 0.59964 0.020448 -0.012072 -0.001411
10.63350 7.71309 15.41044 -0.008489 0.002277 -0.021203
12.01095 7.08613 14.44881 -0.009646 0.002175 -0.012675
10.85390 5.94952 15.17873 -0.012599 -0.005635 -0.017666
-----------------------------------------------------------------------------------
total drift: 0.075522 -0.006980 0.066410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4756355735 eV
energy without entropy= -2279.4991846884 energy(sigma->0) = -2279.48348528
d Force = 0.1011620E-01[ 0.115E-03, 0.201E-01] d Energy = 0.9907428E-02 0.209E-03
d Force = 0.1287562E+01[ 0.125E+01, 0.133E+01] d Ewald = 0.1287518E+01 0.433E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1582122E-02 (-0.5126469E-01)
number of electron 1204.0000369 magnetization
augmentation part 54.0329167 magnetization
free energy = -0.227947721966E+04 energy without entropy= -0.227950079817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8416991E-03 (-0.1305567E-02)
number of electron 1204.0000369 magnetization
augmentation part 54.0335270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9802
0.9802
free energy = -0.227947806136E+04 energy without entropy= -0.227950170186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2500942E-03 (-0.5403058E-04)
number of electron 1204.0000369 magnetization
augmentation part 54.0334376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
1.0511 1.7654
free energy = -0.227947781126E+04 energy without entropy= -0.227950150284E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9391115E-04 (-0.3318034E-04)
number of electron 1204.0000369 magnetization
augmentation part 54.0332751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
1.9923 0.9755 0.9755
free energy = -0.227947771735E+04 energy without entropy= -0.227950147017E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1006032E-05 (-0.1340021E-04)
number of electron 1204.0000369 magnetization
augmentation part 54.0333851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
2.1139 1.0284 1.0284 0.5975
free energy = -0.227947771634E+04 energy without entropy= -0.227950149446E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.5266586E-05 (-0.1971875E-05)
number of electron 1204.0000369 magnetization
augmentation part 54.0333851 magnetization
free energy = -0.227947771108E+04 energy without entropy= -0.227950150250E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4919 2 -89.9746 3 -90.3003 4 -88.6758 5 -89.6432
6 -88.8969 7 -90.0146 8 -89.2671 9 -89.2506 10 -88.8339
11 -89.0624 12 -88.8630 13 -89.4104 14 -88.7275 15 -88.5906
16 -89.8671 17 -89.9080 18 -90.1353 19 -91.0046 20 -89.6067
21 -88.6619 22 -89.4833 23 -89.0035 24 -88.1889 25 -90.1296
26 -89.0568 27 -89.2903 28 -90.0649 29 -89.0981 30 -89.1685
31 -87.6779 32 -89.1457 33 -89.3341 34 -89.1526 35 -90.0045
36 -88.8460 37 -88.5421 38 -89.2793 39 -87.9718 40 -90.6580
41 -91.3713 42 -90.9629 43 -90.1174 44 -88.9785 45 -89.8659
46 -89.1835 47 -90.1148 48 -88.5469 49 -90.4878 50 -89.1408
51 -88.8804 52 -89.3143 53 -88.5608 54 -89.3736 55 -89.4672
56 -89.2693 57 -89.2395 58 -88.9800 59 -89.0393 60 -89.4010
61 -89.4656 62 -89.4759 63 -89.7206 64 -89.7900 65 -88.0738
66 -90.4174 67 -90.2078 68 -89.2919 69 -89.8201 70 -54.0386
71 -54.2526 72 -52.8428 73 -53.4311 74 -52.8688 75 -53.3199
76 -53.0787 77 -53.0775 78 -54.7519 79 -52.7241 80 -52.9680
81 -53.3606 82 -53.2335 83 -52.9000 84 -52.8270 85 -53.0967
86 -53.1988 87 -52.2602 88 -52.4821 89 -53.6618 90 -53.0823
91 -52.8014 92 -53.3756 93 -51.8765 94 -53.3724 95 -54.1981
96 -52.8664 97 -53.4109 98 -53.1033 99 -53.3659 100 -53.2731
101 -54.3885 102 -53.1405 103 -53.0843 104 -53.1420 105 -53.3652
106 -53.3432 107 -52.5674 108 -52.8824 109 -52.7238 110 -52.5251
111 -53.1323 112 -52.4181 113 -51.5948 114 -54.5313 115 -52.8288
116 -53.7417 117 -53.1735 118 -52.6527 119 -53.3528 120 -52.8721
121 -52.7899 122 -53.1607 123 -52.6525 124 -53.1147 125 -52.6263
126 -53.6029 127 -53.3853 128 -54.0613 129 -75.3035 130 -75.0426
131 -75.2979 132 -75.4265 133 -75.0683 134 -75.3760 135 -74.9224
136 -75.2261 137 -75.7012 138 -76.5134 139 -75.1815 140 -74.9388
141 -75.5635 142 -75.5556 143 -74.6249 144 -75.6785 145 -75.9735
146 -75.6545 147 -75.9751 148 -77.2787 149 -76.0941 150 -75.5445
151 -75.5208 152 -75.3285 153 -75.1238 154 -75.2153 155 -75.5474
156 -75.5426 157 -75.2837 158 -75.6425 159 -75.5679 160 -75.4359
161 -74.3927 162 -75.1607 163 -71.5359 164 -74.4392 165 -74.9868
166 -74.9935 167 -75.3250 168 -74.8418 169 -75.3949 170 -75.0072
171 -75.2474 172 -74.8949 173 -75.2555 174 -74.9202 175 -75.1542
176 -75.1212 177 -74.6743 178 -73.4984 179 -76.0616 180 -76.0091
181 -76.1057 182 -77.2611 183 -75.6433 184 -75.5299 185 -75.1841
186 -75.4041 187 -75.0835 188 -75.3774 189 -74.1821 190 -75.8355
191 -76.5029 192 -75.7158 193 -74.8944 194 -75.5030 195 -75.0282
196 -75.3974 197 -75.4735 198 -75.4129 199 -75.4973 200 -75.3663
201 -75.2627 202 -75.1181 203 -75.4821 204 -75.4120 205 -75.4317
206 -75.3633 207 -75.1693 208 -75.6310 209 -75.5915 210 -75.3859
211 -75.4288 212 -75.5148 213 -75.3714 214 -75.3324 215 -75.5255
216 -75.1585 217 -36.7717 218 -35.8213 219 -35.1558 220 -36.9855
221 -35.7622 222 -37.0768 223 -35.1515 224 -35.0538 225 -35.4582
226 -34.9185 227 -33.9926 228 -35.2925 229 -37.6197 230 -35.2339
231 -35.4264 232 -35.4096 233 -36.6627 234 -36.6402 235 -35.6091
236 -36.0096 237 -35.4131 238 -37.6592 239 -37.9913 240 -36.9190
241 -37.1764 242 -36.7168 243 -37.0895 244 -37.0184 245 -37.0336
246 -36.5781 247 -36.7995 248 -37.2179 249 -37.0837 250 -36.5716
251 -36.8861 252 -36.9048 253 -37.0802 254 -36.1968 255 -36.1398
256 -36.8737 257 -37.0041 258 -36.4645 259 -37.1373 260 -36.0731
261 -37.3311 262 -38.0768 263 -36.8575 264 -37.2398 265 -36.9902
266 -37.1135 267 -37.1625 268 -37.0214 269 -36.8381 270 -37.2131
271 -37.2946 272 -36.9424 273 -37.7415 274 -37.9394 275 -36.9828
276 -37.1899 277 -36.8379 278 -37.2220 279 -36.9516 280 -37.0563
281 -36.4999 282 -36.6061 283 -37.2422 284 -37.0878 285 -36.7387
286 -36.8052 287 -36.8262 288 -37.1114 289 -36.1749 290 -36.6253
291 -36.8797 292 -37.0005 293 -36.3658 294 -37.0552 295 -36.1056
296 -37.4039 297 -38.2237 298 -36.9075 299 -37.1163 300 -36.9173
301 -37.1170 302 -37.2744 303 -37.0176 304 -36.9919 305 -37.1680
306 -37.4123 307 -37.1671 308 -36.5670 309 -36.5494 310 -36.6634
311 -36.7739 312 -36.7251 313 -36.7976 314 -36.5911 315 -36.6164
316 -36.6529 317 -36.3188 318 -36.1822 319 -36.4963 320 -37.0543
321 -36.9610 322 -37.1310 323 -36.3457 324 -36.4443 325 -36.4104
326 -35.5435 327 -35.5353 328 -35.5326 329 -37.6968 330 -38.0735
331 -38.0267 332 -36.8450 333 -36.7064 334 -36.8304 335 -37.5630
336 -37.4437 337 -37.1870 338 -37.1286 339 -37.1304 340 -37.2932
341 -36.4930 342 -36.5825 343 -36.4568 344 -37.1625 345 -37.2049
346 -37.2527 347 -36.6604 348 -36.6720 349 -36.6226 350 -36.6876
351 -36.6102 352 -36.5378 353 -37.0001 354 -36.9478 355 -36.9275
356 -36.5388 357 -36.6339 358 -36.4915 359 -36.8515 360 -36.8534
361 -37.0023 362 -36.4383 363 -36.5246 364 -36.4955 365 -37.4025
366 -37.5964 367 -37.5310 368 -37.1305 369 -37.1971 370 -37.3193
371 -39.2068 372 -36.7003 373 -37.0046 374 -39.7649 375 -39.5704
376 -38.9488 377 -39.7274 378 -36.3348 379 -36.4859 380 -36.1976
E-fermi : 0.7851 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6524 2.00000
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3 -20.6587 2.00000
4 -20.5295 2.00000
5 -20.5046 2.00000
6 -20.4054 2.00000
7 -20.3406 2.00000
8 -20.2684 2.00000
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12 -20.1608 2.00000
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15 -20.1021 2.00000
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24 -19.7241 2.00000
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26 -19.6797 2.00000
27 -19.6635 2.00000
28 -19.6419 2.00000
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30 -19.6126 2.00000
31 -19.5844 2.00000
32 -19.5651 2.00000
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35 -19.4705 2.00000
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99 -12.6273 2.00000
100 -12.5665 2.00000
101 -12.5253 2.00000
102 -12.4892 2.00000
103 -12.4637 2.00000
104 -12.4223 2.00000
105 -12.4024 2.00000
106 -12.3726 2.00000
107 -12.3442 2.00000
108 -12.3129 2.00000
109 -12.2890 2.00000
110 -12.2712 2.00000
111 -12.2300 2.00000
112 -12.2233 2.00000
113 -12.1967 2.00000
114 -12.1467 2.00000
115 -12.1400 2.00000
116 -12.1075 2.00000
117 -12.1052 2.00000
118 -12.0650 2.00000
119 -12.0468 2.00000
120 -11.9976 2.00000
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122 -11.9486 2.00000
123 -11.9163 2.00000
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125 -11.8901 2.00000
126 -11.8680 2.00000
127 -11.8470 2.00000
128 -11.8323 2.00000
129 -11.8289 2.00000
130 -11.7834 2.00000
131 -11.7594 2.00000
132 -11.7329 2.00000
133 -11.7209 2.00000
134 -11.6802 2.00000
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140 -11.5142 2.00000
141 -11.4463 2.00000
142 -11.4105 2.00000
143 -11.3927 2.00000
144 -11.3307 2.00000
145 -11.1659 2.00000
146 -11.0590 2.00000
147 -11.0491 2.00000
148 -10.6330 2.00000
149 -10.4844 2.00000
150 -10.3844 2.00000
151 -10.1447 2.00000
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153 -10.0626 2.00000
154 -9.8821 2.00000
155 -9.8307 2.00000
156 -9.8146 2.00000
157 -9.7742 2.00000
158 -9.6480 2.00000
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160 -9.4860 2.00000
161 -9.4722 2.00000
162 -9.3982 2.00000
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164 -9.3364 2.00000
165 -9.3052 2.00000
166 -9.1959 2.00000
167 -9.1815 2.00000
168 -9.1601 2.00000
169 -9.0751 2.00000
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173 -8.8795 2.00000
174 -8.8326 2.00000
175 -8.8007 2.00000
176 -8.7302 2.00000
177 -8.6932 2.00000
178 -8.6491 2.00000
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180 -8.4487 2.00000
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240 -6.1795 2.00000
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242 -6.1218 2.00000
243 -6.0963 2.00000
244 -6.0697 2.00000
245 -6.0443 2.00000
246 -6.0354 2.00000
247 -6.0013 2.00000
248 -5.9956 2.00000
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250 -5.9051 2.00000
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261 -5.6881 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5194.88657 -8300.77169 -4974.94431 654.46750 -1731.51172 961.84573
Hartree 13012.70636 10483.61650 12495.69921 420.71745 -1734.31458 482.61640
E(xc) -4966.92505 -4968.56916 -4965.64889 1.45935 0.59915 1.25285
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n-local -577.65823 -581.02174 -542.04052 -12.34910 -3.79348 6.01656
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Kinetic 19037.64358 19120.98123 18899.03219 -20.03946 -37.29331 -94.07391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.0487591 -160.4138729 -227.5340197 3.5021880 10.0321103 -18.4413290
in kB -62.2708826 -50.9521891 -72.2715323 1.1123985 3.1864948 -5.8575114
external PRESSURE = -61.8315347 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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-.224E+02 -.242E+01 0.910E+02 0.212E+02 0.509E+01 -.989E+02 0.115E+01 -.266E+01 0.780E+01 0.188E-03 0.288E-03 -.125E-03
0.221E+01 0.102E+03 0.407E+02 -.235E+01 -.110E+03 -.440E+02 0.144E+00 0.761E+01 0.335E+01 -.135E-03 -.199E-02 -.368E-03
-.292E+02 0.483E+02 0.638E+02 0.318E+02 -.523E+02 -.705E+02 -.259E+01 0.407E+01 0.671E+01 -.979E-04 -.166E-02 -.147E-02
-.572E+02 0.479E+02 0.108E+02 0.634E+02 -.523E+02 -.134E+02 -.618E+01 0.439E+01 0.261E+01 -.700E-05 -.482E-03 -.121E-03
0.372E+02 -.317E+02 0.121E+02 -.411E+02 0.359E+02 -.117E+02 0.387E+01 -.415E+01 -.386E+00 -.574E-03 -.204E-02 -.674E-03
-.207E+02 -.287E+01 0.600E+02 0.238E+02 0.377E+01 -.645E+02 -.310E+01 -.894E+00 0.446E+01 -.877E-03 -.181E-02 -.972E-03
0.188E+02 0.428E+02 0.995E+01 -.216E+02 -.478E+02 -.110E+02 0.282E+01 0.498E+01 0.104E+01 -.122E-02 -.173E-02 -.153E-02
-----------------------------------------------------------------------------------------------
-.164E+02 0.166E+02 0.280E+02 -.281E-12 -.320E-12 -.414E-12 0.164E+02 -.166E+02 -.279E+02 0.532E-02 0.412E-01 -.858E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64324 1.47971 17.06623 -0.000445 0.006689 0.001276
4.49277 1.47507 6.58071 0.005669 -0.001877 -0.011941
16.87305 4.72214 0.64486 -0.001798 -0.010049 0.006461
5.32249 4.12200 5.04080 -0.012224 0.004892 -0.012396
1.67949 1.81289 9.00118 0.003729 0.001835 0.016121
4.78541 1.79696 13.44524 -0.025824 -0.006297 0.002281
1.61068 4.66670 10.60809 -0.002129 0.003934 -0.005893
4.59871 4.61615 11.98058 -0.016541 0.000806 -0.004603
0.26146 7.88272 17.00673 0.004091 0.006054 0.003020
4.32906 7.12893 6.13977 0.000976 0.007260 -0.010129
1.15757 10.23302 2.22979 0.002422 -0.002263 -0.006993
4.20214 9.48824 3.75094 -0.002845 -0.000511 -0.002929
1.46086 6.44430 7.93379 -0.009420 0.012252 -0.004691
4.91861 6.83739 14.41391 -0.011998 0.017354 0.002610
5.05032 9.97833 13.84734 -0.000488 0.009583 0.004794
1.38420 13.25106 0.04746 -0.006173 -0.002225 0.001772
4.47277 13.77779 7.04400 0.020615 -0.000632 -0.009968
1.68320 15.88253 2.19100 0.014178 -0.002837 -0.013962
4.12609 15.98366 4.64123 -0.006883 0.002190 -0.007106
1.45736 14.59376 7.97548 -0.010081 -0.005321 0.011168
4.39359 13.02511 14.77537 0.033839 -0.007197 0.027389
1.58080 16.18415 10.72187 0.006346 0.005781 0.014554
4.61900 15.86556 12.36293 -0.018112 -0.006087 0.011869
6.87061 2.10472 15.67912 -0.003965 -0.016443 0.003173
9.96460 1.59470 6.51741 0.011199 0.006879 -0.011404
7.05066 5.23182 2.92769 -0.008820 -0.009025 0.010381
9.73648 4.05721 4.25636 -0.012340 0.006293 0.009254
7.25301 1.45397 8.41435 -0.021971 -0.001631 -0.017038
9.84239 2.03889 14.59416 0.001476 -0.033804 0.054243
7.49631 4.33620 9.97776 -0.054357 0.007467 -0.067828
9.77705 4.37248 12.41357 0.027883 -0.053073 -0.044296
7.22400 6.99750 0.31112 0.000505 0.017932 0.013512
9.96770 7.34705 5.63422 -0.008126 -0.000714 -0.003895
6.97866 9.88409 1.99973 0.013905 0.039727 -0.027737
9.73358 10.16949 3.86348 -0.013962 0.003808 -0.007765
7.63117 6.85238 7.88064 -0.001778 0.018420 -0.006106
7.61071 11.17365 11.29906 0.010272 0.009573 0.010669
10.24172 11.37297 12.83778 -0.007672 -0.015716 0.017662
7.14858 12.19113 16.58881 -0.003598 -0.008419 0.010373
10.22734 13.24664 6.56353 0.012815 -0.002807 -0.000266
7.10928 15.96764 3.31595 -0.091615 -0.000412 -0.063030
9.98285 15.98369 4.67338 -0.013709 -0.006295 -0.016916
7.45290 13.64379 8.59967 -0.015564 -0.013705 -0.007276
10.19253 13.78682 14.74772 -0.001725 -0.026628 0.023075
7.32943 16.13970 10.58563 -0.003372 -0.019542 -0.004326
9.55683 16.50350 12.99194 -0.012242 -0.035103 0.012037
12.29946 1.14885 16.68719 0.005074 -0.001382 0.019259
15.94806 1.31403 7.48984 0.009465 0.001334 0.008239
14.06658 3.25399 1.45525 0.008548 0.020826 0.019173
15.37257 2.99146 4.61795 -0.006393 0.002147 -0.001415
12.89464 1.79744 8.93081 -0.001600 -0.011382 -0.007815
15.41882 0.14908 15.53627 0.014828 -0.001063 -0.006893
12.99783 3.86539 11.40222 0.024178 -0.014310 -0.005886
15.87207 5.01705 12.22725 0.009790 -0.004290 0.012511
13.22515 8.02489 16.93191 -0.019179 0.023072 -0.005363
16.98362 5.51896 5.53656 -0.022294 0.016240 0.005600
12.12961 10.55349 1.50983 0.015473 0.011793 0.002675
16.78633 10.30893 5.12027 0.002411 -0.003620 0.005396
15.25746 8.16997 14.35700 0.005577 -0.003705 0.001680
12.33279 12.14066 11.06557 0.006484 -0.004522 0.003766
14.89863 11.26800 12.90399 -0.005856 0.013263 -0.005303
12.58925 13.57200 16.79928 -0.013800 -0.007598 0.005746
16.01824 13.07532 6.76102 0.000332 -0.007418 0.004404
11.94672 16.25984 1.98686 0.009421 -0.011035 0.000017
14.34874 13.41660 4.27219 -0.006879 -0.002739 -0.006110
13.15871 13.25588 8.45773 -0.008440 -0.009152 -0.004785
15.62338 13.28423 15.23718 0.008362 0.002132 0.001231
13.61274 15.77209 10.64757 0.019102 -0.010888 -0.002769
16.15776 15.95107 12.69750 -0.003563 -0.004416 0.004452
1.36713 0.56694 1.55001 -0.012703 0.003913 0.007070
0.90535 3.41590 0.01508 -0.014685 0.003339 -0.011955
4.02326 5.42864 5.36740 -0.011112 -0.011107 0.035133
3.20588 2.14264 7.86477 -0.007315 0.001700 -0.005208
5.79554 5.01930 10.57156 0.016685 0.004525 0.017585
17.04733 9.11448 1.21468 0.005296 -0.017325 0.019074
2.77643 9.21445 2.49142 0.004877 -0.000155 -0.006694
2.81412 7.56455 7.26068 -0.004582 -0.010491 -0.004996
17.12330 8.38876 9.13797 0.017263 0.012355 -0.016048
3.96118 11.55789 13.54702 -0.008026 0.001983 -0.008000
6.42064 10.12618 12.42943 -0.001349 -0.002075 0.002247
16.91529 8.50529 15.23943 0.009814 -0.014186 -0.004311
1.44914 12.02973 1.55049 -0.018850 0.003042 0.010848
4.78688 14.80948 13.98860 -0.015391 0.013252 0.002608
3.11913 15.33613 11.36205 -0.000613 -0.010452 -0.010573
3.00785 12.98143 16.23928 -0.002292 -0.011019 -0.011155
10.47631 5.76165 4.69502 -0.014091 0.004405 -0.012798
11.49874 4.95519 11.70153 -0.015103 0.005997 0.005637
8.53234 2.91878 15.57552 0.008818 0.015737 -0.032027
10.14598 11.46191 5.54287 -0.019352 -0.003966 0.005331
5.80485 7.27525 7.38602 -0.002068 -0.010897 0.010320
6.47030 6.74905 15.62221 0.010480 0.003737 -0.003182
6.87605 12.26491 9.84760 -0.004137 0.018637 0.004455
8.78530 12.88391 15.52808 0.017825 0.016677 0.001102
15.83796 1.43999 5.57738 0.015554 -0.000030 0.002146
15.29114 2.54440 2.70272 0.008204 0.006409 -0.001230
14.65421 2.32110 8.38887 -0.000164 0.001021 -0.002649
11.64151 2.01470 7.39512 0.007629 -0.010249 -0.008616
12.69123 0.12846 9.88104 -0.001135 0.019913 0.022458
15.37408 6.33733 13.63579 -0.015889 -0.000466 -0.008201
13.54511 0.37002 15.51445 -0.003194 -0.001737 -0.001930
11.74911 6.99211 7.66530 -0.008963 -0.023563 -0.020398
14.65615 9.40086 13.02639 0.004371 -0.011758 -0.010865
11.79399 11.93617 0.23495 -0.003379 0.009217 0.012147
15.58471 14.27300 5.41675 0.011342 0.017773 -0.012509
12.64450 14.64726 1.25160 -0.006635 -0.006956 0.004611
16.37115 14.38532 13.79216 -0.009687 -0.012585 -0.013199
6.79954 4.16645 6.13676 0.009083 0.003461 0.023104
3.44659 2.11626 14.68303 0.037459 0.002326 -0.003811
3.40492 6.40152 15.40924 0.026316 0.001965 0.011335
4.69098 9.80285 15.71228 -0.007317 -0.001239 -0.012460
1.37570 15.81619 6.57904 0.002338 -0.013683 -0.011116
7.09027 6.82653 3.84350 0.027447 -0.009329 0.004527
7.61928 10.48371 15.85133 -0.031719 -0.009490 -0.007196
7.41601 15.84983 1.53253 0.018635 0.009712 0.026262
15.55666 16.72479 8.03503 0.023743 -0.011145 -0.006389
13.07584 4.75020 1.82610 -0.018345 -0.037100 0.017949
15.87253 16.00019 16.78871 0.004001 0.005010 0.001773
13.32572 2.60170 12.73716 0.006816 0.003269 -0.009807
0.55100 6.59071 4.23954 0.033150 -0.026091 0.010049
15.18949 9.39782 4.84209 0.003027 -0.018206 0.035483
11.03204 13.47350 10.75276 -0.003020 0.035980 0.026988
15.23305 13.02044 2.66828 0.014460 0.028075 0.014355
12.82687 15.26868 12.26784 0.001483 0.009907 -0.003472
4.40887 11.95822 6.73984 0.042366 0.000541 -0.008757
8.12430 8.20766 9.04258 -0.030381 -0.000394 0.022961
13.25224 17.02467 3.07863 0.021523 0.004114 -0.015327
13.74774 3.77600 5.08947 0.013022 0.006516 0.002631
11.37457 6.90348 15.33222 0.015920 0.010160 -0.014255
4.65942 2.62584 5.40537 -0.018641 -0.002425 0.001661
5.77607 4.27461 3.43483 -0.009681 0.007385 -0.008331
0.34394 1.70410 8.04477 -0.021900 -0.001031 -0.013276
1.79572 0.52012 10.02478 0.000479 0.013712 -0.000104
4.74928 3.01561 12.34471 -0.002169 0.009112 -0.004839
1.51033 3.14377 9.98775 0.005039 -0.001741 -0.006017
4.95537 5.61833 13.24659 0.009228 -0.004988 -0.006227
2.96435 4.81052 11.54598 0.026030 0.007249 0.015105
16.29436 1.39564 16.27198 -0.006658 -0.000211 -0.006446
16.82408 6.26427 0.05886 -0.005429 -0.000916 0.000633
4.31814 8.26982 4.89458 0.004894 -0.009285 0.014189
5.63088 9.69111 2.96249 -0.012570 -0.004437 0.005150
0.94987 5.35303 6.79590 0.007897 -0.000007 0.002606
1.85341 5.69020 9.33172 -0.004562 -0.001430 0.021620
4.76513 8.29043 13.57809 -0.005517 -0.012323 -0.001064
0.07914 7.35261 8.19773 0.011841 -0.005436 -0.008182
4.27989 14.66030 5.60935 -0.003709 -0.007358 0.005081
1.66122 14.75155 0.95055 0.001850 0.002333 0.001273
4.07867 0.13766 5.63653 -0.002970 0.007348 -0.001704
5.62347 16.06001 3.83808 0.026558 -0.003553 -0.005458
3.01363 15.90991 3.37610 -0.000653 -0.002478 -0.006893
3.08236 14.09634 7.95018 -0.013706 0.009654 0.008802
0.22912 13.47485 7.69819 0.017714 0.003142 0.005950
1.10851 15.18520 9.47115 -0.000269 -0.007982 -0.024908
4.55302 0.32319 12.76048 -0.001691 0.008644 -0.003280
5.90893 15.72550 11.29825 0.021363 0.005341 -0.020417
16.98488 13.16288 16.30570 -0.003640 0.002271 0.001834
9.65844 2.88712 5.48051 -0.010455 -0.006878 -0.000349
8.38776 4.29107 3.32093 -0.013008 -0.001972 -0.005036
8.63029 1.34538 7.47128 -0.002314 -0.001069 0.007743
5.92484 1.23537 7.41215 0.011374 -0.002102 0.000469
7.23026 0.30492 9.59266 0.002155 -0.002729 -0.007313
10.15817 2.86479 13.20861 0.005484 0.039404 -0.043080
7.20196 2.90229 9.16063 0.007049 0.016848 0.002770
9.15380 5.38466 13.43964 -0.010212 0.045503 0.038167
8.72444 4.10809 11.03833 0.065387 -0.009299 0.058405
6.25206 1.79545 14.17829 0.015620 0.003869 0.014294
6.87588 5.68075 1.33139 -0.007048 0.000265 -0.004757
9.83690 8.69299 4.65557 0.000217 -0.006500 -0.001096
7.03262 8.42284 1.15397 0.000174 -0.026465 -0.013772
10.91436 10.33817 2.66794 -0.006140 -0.003419 0.008748
8.28103 10.09986 3.07460 0.003136 0.009226 -0.001009
8.65120 6.97942 6.56463 0.003667 -0.000631 -0.002309
7.85757 5.44078 8.74801 -0.009537 -0.025966 0.027765
10.10647 10.05186 13.80310 0.012331 0.037561 0.001032
10.83777 12.62648 13.70350 0.010593 -0.009886 0.008254
11.31511 10.95710 11.63339 0.004161 0.001225 -0.003275
8.79293 11.87617 12.23353 -0.016283 0.000686 -0.017264
8.85384 6.92540 0.03770 0.001563 -0.000122 0.027874
6.87313 11.19520 1.06787 -0.020861 -0.031895 0.009734
10.27275 14.61596 5.54784 -0.004196 0.000275 -0.002464
10.18977 0.20781 5.54902 -0.003895 0.009995 0.010197
10.69165 16.02956 3.16019 -0.010309 0.000337 0.013558
8.30825 15.92898 4.34700 0.095317 0.001288 0.050056
8.82148 13.37514 7.56632 0.003129 0.004196 -0.003537
6.00992 14.02916 7.72970 0.002238 0.001591 -0.005274
9.76244 15.09289 13.81599 -0.012050 0.055998 -0.044251
7.81189 14.92785 9.56637 -0.006671 0.021042 0.026776
9.32609 0.52570 14.12252 0.002411 0.010890 0.008412
8.39075 16.36874 11.82338 0.002966 0.003575 0.008161
5.76927 12.65895 15.62228 -0.041949 0.009216 -0.020542
11.64817 0.18748 0.72721 0.007980 0.008015 -0.028935
13.23631 2.28449 0.45903 -0.013374 -0.026893 -0.020646
16.60501 4.08196 4.83042 -0.007127 -0.005608 -0.001679
12.61799 3.04069 10.00318 0.000262 0.016211 0.013253
0.18381 5.10817 11.38932 -0.002564 -0.003202 -0.004259
14.50172 4.72952 11.30625 -0.027972 -0.006792 -0.010614
11.14871 1.80209 15.70038 -0.016223 0.010321 -0.018082
14.28751 7.45459 0.94384 0.079373 -0.039503 -0.002222
12.46679 9.25945 0.51233 0.013310 -0.021265 -0.014382
16.43142 11.67911 5.98664 -0.004279 0.002469 -0.005779
0.41556 10.55838 3.71472 -0.002073 0.000484 0.004729
15.60039 6.13435 6.19477 0.007024 -0.039392 -0.071436
11.21160 7.80039 6.62095 0.015346 0.001737 0.028870
15.25436 11.88703 14.40768 0.001635 -0.000662 -0.000919
16.25163 11.55480 11.97776 0.004137 -0.023166 0.064874
13.64084 12.04718 12.11397 0.008823 0.001150 0.008762
14.09421 8.35392 15.56552 -0.008382 -0.003901 0.014761
12.17137 6.83461 16.52637 -0.001874 -0.000512 -0.006594
14.57333 12.94233 7.62538 0.006606 -0.002799 0.004449
11.72883 13.33978 7.47262 -0.003021 -0.005075 -0.001507
12.95334 11.99077 9.51817 0.005613 -0.003899 -0.004866
13.51014 14.60771 9.39219 0.003557 0.012128 0.014902
15.85560 17.08480 13.91603 -0.005330 0.004708 0.009828
0.46264 16.23806 11.96093 0.013338 0.002513 -0.006170
15.14110 16.00623 11.36130 -0.019378 0.001233 -0.009026
14.17454 13.51857 16.12021 -0.000261 -0.007001 -0.003221
11.53006 14.18879 15.67972 0.015640 0.003547 0.013549
16.92476 4.80283 2.12423 0.008977 -0.004836 -0.001890
1.60668 0.97716 16.06491 -0.000157 0.004204 0.005802
3.93299 10.74098 4.48648 0.016725 0.002313 -0.001539
0.19707 8.00269 10.18790 0.014369 -0.007504 0.006870
1.71773 7.63213 17.04115 0.003336 -0.006561 0.021227
16.09127 8.76670 9.12509 -0.001825 -0.006297 -0.010472
6.95560 0.80633 16.42835 0.011071 0.009553 0.000971
5.90436 2.96862 16.43488 0.012352 0.002196 -0.004145
10.71534 3.42760 3.31869 0.001840 -0.006001 0.005657
8.33424 10.11126 10.56212 -0.009135 -0.002878 0.008495
7.05691 13.36012 0.40387 0.031706 0.000718 0.000476
10.76941 16.86250 12.24170 0.008120 0.003916 0.007364
15.38132 4.12866 0.43218 -0.000157 -0.000343 -0.002087
16.09561 3.80769 13.07362 0.014890 0.008804 -0.003803
0.59776 9.55192 6.01609 0.008731 0.009135 0.001313
13.34494 10.76205 2.33889 -0.003449 -0.004057 0.013303
12.14183 7.65862 8.44624 0.017946 0.008350 0.023235
12.58013 6.37236 7.28444 -0.009803 0.004715 0.016424
13.16141 14.29957 4.08555 -0.006255 -0.000577 -0.012618
0.55557 15.53655 3.09872 -0.008140 -0.004536 -0.010962
13.80204 12.16718 4.87728 0.005631 0.002685 -0.008025
0.91123 1.01452 2.45582 0.008057 -0.001749 -0.011376
1.87270 3.64393 0.50083 0.020367 0.007973 0.015564
3.25483 4.96489 6.00929 0.016986 -0.000357 -0.023021
2.79003 3.00145 7.29844 -0.007165 -0.000480 0.001879
5.98242 6.10358 10.69085 0.001672 -0.007962 -0.001191
16.24234 9.78068 0.85832 -0.020857 0.001805 -0.017253
2.41714 8.17590 2.61676 0.002081 -0.000565 0.001212
2.23174 8.29558 6.66729 -0.011075 0.001950 -0.003954
2.88780 11.35188 13.71242 0.001311 -0.006185 -0.016985
5.78926 9.61573 11.66604 -0.008463 -0.002041 -0.006132
0.57090 8.18025 14.59669 -0.023617 0.004321 0.021854
0.85343 12.59088 2.29457 0.014003 0.000990 -0.017979
5.86030 14.88732 14.24882 0.016050 -0.001917 0.030439
2.69402 14.46533 11.89669 0.008863 -0.008245 -0.003723
3.06576 11.88179 16.38734 -0.003492 0.006785 -0.008692
10.74535 6.10219 3.67327 -0.014929 -0.000104 0.017262
11.29500 5.49007 10.75590 -0.013488 -0.003165 0.000429
8.43369 3.90488 15.07131 -0.003118 -0.010374 0.005846
11.19661 11.12596 5.65042 0.012564 0.006881 0.015660
5.85742 8.37970 7.49677 0.000253 0.008177 0.001721
6.78867 5.69473 15.47791 -0.001961 -0.004889 0.001312
6.41458 11.46297 9.23709 -0.015632 -0.006301 -0.021748
9.36395 11.94829 15.64208 0.005738 -0.005337 0.002869
16.80930 1.09394 5.17511 -0.020888 0.007023 0.023672
15.21538 1.45043 2.63740 -0.004377 -0.005629 -0.001781
14.56306 3.34841 7.99770 -0.007534 -0.006224 0.002693
12.33116 1.81196 6.54986 -0.017531 -0.000407 0.008752
11.94999 16.72564 9.27188 -0.023897 -0.001343 -0.022807
15.88981 5.83459 14.48025 0.009960 -0.004011 0.012077
13.33327 0.90882 14.57516 -0.019167 0.005892 -0.001536
13.56515 9.21457 13.03053 -0.015089 0.008220 -0.016761
11.54917 11.36026 16.46282 -0.013284 -0.006944 -0.011395
15.14631 15.18835 5.83478 0.001036 -0.002860 -0.004863
12.40799 13.89035 2.02058 0.009468 -0.000453 -0.003853
16.66776 13.56170 13.11384 -0.013038 0.009568 0.015296
2.37332 1.03971 1.50914 0.008991 -0.005348 0.015329
1.01209 3.64590 16.09237 -0.012335 0.004735 0.009976
3.51897 5.62309 4.40677 -0.027157 0.001223 -0.032263
3.91317 2.61344 8.57736 0.015759 0.003049 0.005083
5.21060 4.94068 9.63516 -0.023549 -0.000804 -0.016265
16.56955 8.53333 2.02501 0.010834 0.003985 -0.012869
3.27083 9.21681 1.49901 -0.022454 0.004109 0.011076
3.19663 8.15066 8.11590 0.016516 0.006899 0.004889
4.05783 11.91720 12.50900 -0.010674 0.003486 -0.004056
7.14822 9.32921 12.68642 -0.001891 0.005789 0.006308
17.00907 9.60534 15.31734 0.001956 0.010364 0.008074
2.49371 12.22435 1.86932 0.019244 -0.001560 0.023572
4.29359 15.47898 14.72470 0.005361 0.000979 -0.017378
3.56405 14.90334 10.44685 -0.021334 0.002220 0.002859
3.65552 13.36061 17.05787 0.013848 -0.001673 0.006740
11.45433 5.51724 5.15261 0.012947 0.007545 0.017255
11.76800 5.74398 12.42736 0.012922 -0.005178 -0.001726
8.87051 3.09827 16.60890 0.030576 0.003762 0.017393
9.60941 10.85854 6.30132 0.012123 -0.000449 -0.018976
5.27492 6.97269 8.31462 0.023059 0.000270 -0.006780
7.25944 7.30269 15.07458 -0.010600 -0.007723 0.006362
6.00927 12.82073 10.26226 0.017456 0.002371 -0.023853
8.25339 12.70084 14.56818 -0.021638 -0.004391 -0.016272
15.11235 0.65342 5.29782 -0.016140 -0.008468 -0.018642
16.30809 2.77644 2.33877 -0.009771 -0.001795 0.022570
15.10329 2.46648 9.39176 0.020421 0.000413 0.008533
11.58104 3.12213 7.40471 0.001588 0.011049 -0.005201
12.09143 0.48403 10.74417 0.014574 -0.002059 -0.020079
14.32652 5.97622 13.72801 0.009525 -0.005567 -0.015220
13.18172 16.49137 15.31919 -0.007977 -0.011063 -0.010976
15.00834 9.02214 12.04914 -0.013175 -0.002799 0.011351
10.81317 12.38019 0.50476 0.009801 0.005190 -0.012892
16.46539 14.55720 4.81987 -0.018749 -0.008274 0.026859
13.71788 14.84673 1.42633 0.008189 0.012543 0.022643
0.18053 14.69877 14.29230 0.013143 -0.005393 0.025460
6.47896 4.19551 7.18436 0.016019 -0.001833 -0.014248
7.37070 3.24167 5.99951 0.003541 -0.000832 0.006661
7.48279 5.00407 5.96918 -0.003418 -0.005293 0.005514
3.54312 3.12883 15.10164 0.005572 -0.007728 -0.005976
2.45708 2.02516 14.21497 -0.025033 -0.002183 -0.015595
3.49995 1.39854 15.51190 0.012139 -0.000764 -0.006067
3.30924 7.04962 16.28756 0.010132 0.000808 -0.016127
2.47872 6.45105 14.81999 -0.024539 0.004302 -0.024182
3.52853 5.36896 15.77413 0.000386 0.011824 -0.006810
5.13005 8.91226 16.17482 0.007668 -0.000651 0.006678
4.88485 10.66167 16.35571 0.008787 0.002565 0.002345
3.59592 9.63682 15.67156 0.013430 0.002219 -0.012709
0.37715 16.21554 6.39316 -0.007825 0.005871 -0.007505
2.05810 16.65638 6.74570 0.005723 0.004476 0.008305
1.68915 15.29360 5.66165 -0.011699 0.006269 0.018473
6.22631 7.42272 3.53821 -0.019963 0.008614 -0.013194
7.07579 6.73680 4.93159 0.004436 -0.001415 -0.003883
7.98083 7.40540 3.56205 -0.015822 -0.009884 0.008522
6.93371 9.68649 16.13042 0.018564 0.016270 -0.003654
7.73910 10.50764 14.76092 -0.003263 0.005056 0.006149
8.59939 10.19675 16.26039 0.038937 -0.008903 0.020814
7.23627 14.79277 1.19267 -0.008547 -0.010767 -0.004843
6.72662 16.49915 0.97598 -0.019835 0.009162 -0.021672
8.45721 16.11530 1.30357 -0.030273 -0.003799 0.023098
16.17188 15.91735 7.63898 -0.010343 0.017180 0.009119
15.66505 16.69337 9.12910 0.006453 -0.001873 0.005339
14.50714 16.49688 7.80095 -0.016575 -0.007190 -0.009457
12.23982 4.41040 2.46259 0.023083 0.007642 -0.020508
13.63547 5.53350 2.34925 0.013578 0.015887 0.012764
12.64990 5.17607 0.90550 -0.016365 0.012307 -0.018895
16.93282 15.72588 16.75222 0.000582 -0.004214 0.010910
15.26200 15.09831 16.81427 -0.001090 -0.002637 -0.003327
15.74974 16.50821 0.60465 0.010103 -0.001810 -0.004178
14.24988 2.03742 12.54352 -0.003896 0.000508 0.008530
13.42245 3.09256 13.71751 0.010607 -0.001870 0.008175
12.47242 1.91329 12.79241 -0.000406 -0.002212 -0.006037
0.92951 7.53878 4.64536 0.000524 0.006285 0.006036
1.38446 6.07988 3.73390 -0.029246 0.010685 0.023548
16.93654 6.82341 3.44418 -0.027050 0.010095 -0.027322
14.56878 9.91019 4.09399 -0.023410 0.010781 -0.026626
15.35960 8.36885 4.49730 -0.006298 0.004473 -0.002389
14.60866 9.34120 5.77658 0.031712 0.008573 -0.031500
11.33623 14.37805 10.22589 -0.006125 -0.007591 -0.002123
10.37073 12.91701 10.06877 -0.028601 -0.009176 -0.029628
10.42159 13.75874 11.61309 0.022614 -0.009767 -0.027348
15.69275 13.91891 2.22890 -0.014528 -0.012866 0.013104
16.04054 12.31091 2.89523 -0.000733 -0.001171 0.011339
14.59125 12.55260 1.91469 -0.021311 -0.012637 -0.024169
13.38570 14.41642 12.67843 0.011359 -0.006665 0.008010
13.00098 16.12839 12.93378 0.013766 0.002414 -0.001796
11.77060 15.03266 12.31316 0.001133 0.003420 -0.009220
3.45764 11.65498 6.28856 -0.029158 -0.011811 -0.019788
5.23031 11.60315 6.10257 -0.028430 0.018552 0.023502
4.48822 11.45930 7.71846 0.003879 -0.005787 0.002668
9.15379 8.06127 9.39824 0.027842 0.005231 0.022217
8.07208 9.19343 8.55972 0.000238 0.005263 -0.001146
7.47191 8.22518 9.92832 0.027092 -0.004893 -0.032896
13.35183 16.44362 4.00439 0.014211 -0.004086 0.014195
14.22984 17.02552 2.57729 -0.026606 -0.001373 0.014512
12.97637 0.90441 3.34723 0.004624 0.002888 0.003415
13.67050 3.95108 6.16893 0.016787 -0.006849 -0.011663
13.67132 4.75744 4.60089 -0.008577 -0.002701 0.000096
12.88947 3.16618 4.77229 -0.016506 -0.007069 -0.009888
15.80770 6.68573 6.98180 0.019461 0.025768 0.036651
10.98955 6.33328 8.12236 0.012093 0.006056 -0.004102
0.65461 9.22527 8.95017 -0.008273 -0.009800 0.010700
16.09117 11.86229 11.07166 -0.013630 0.014541 -0.037054
10.09161 9.17644 13.38399 0.001628 -0.030959 -0.014565
9.08879 6.43747 16.39316 -0.007397 0.002437 0.006512
15.03137 6.92101 0.59956 -0.040374 0.032713 0.028803
10.63314 7.71317 15.40942 -0.007581 -0.001286 -0.009454
12.01030 7.08619 14.44850 -0.025201 -0.004527 0.012108
10.85333 5.94931 15.17791 -0.011343 -0.008611 -0.004782
-----------------------------------------------------------------------------------
total drift: 0.069040 -0.018761 0.064489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4777110778 eV
energy without entropy= -2279.5015025015 energy(sigma->0) = -2279.48564155
d Force = 0.2075593E-02[-0.230E-02, 0.645E-02] d Energy = 0.2075504E-02 0.885E-07
d Force =-0.6491655E+00[-0.658E+00,-0.641E+00] d Ewald =-0.6491635E+00-0.206E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002076 1 .order -0.002076 -0.006453 0.002302
(g-gl).g = 0.466E-02 g.g = 0.859E-02 gl.gl = 0.233E-01
g(Force) = 0.859E-02 g(Stress)= 0.000E+00 ortho =-0.219E-03
gamma = 0.19981
trial = 0.75521
opt step = 0.55663 (harmonic = 0.55663) maximal distance =0.00127990
next E = -2279.478014 (d E = -0.00238)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2591491E-03 (-0.3534665E-02)
number of electron 1204.0000368 magnetization
augmentation part 54.0329745 magnetization
free energy = -0.227947797549E+04 energy without entropy= -0.227950176002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5728895E-04 (-0.8949480E-04)
number of electron 1204.0000368 magnetization
augmentation part 54.0328401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
0.9508
free energy = -0.227947803278E+04 energy without entropy= -0.227950180017E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1609570E-04 (-0.3499996E-05)
number of electron 1204.0000368 magnetization
augmentation part 54.0328370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
1.0623 1.7556
free energy = -0.227947801669E+04 energy without entropy= -0.227950177134E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.5122158E-05 (-0.2480818E-05)
number of electron 1204.0000368 magnetization
augmentation part 54.0328370 magnetization
free energy = -0.227947801156E+04 energy without entropy= -0.227950175549E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4919 2 -89.9746 3 -90.3002 4 -88.6762 5 -89.6431
6 -88.8970 7 -90.0152 8 -89.2661 9 -89.2508 10 -88.8334
11 -89.0631 12 -88.8637 13 -89.4100 14 -88.7267 15 -88.5907
16 -89.8676 17 -89.9082 18 -90.1353 19 -91.0053 20 -89.6049
21 -88.6608 22 -89.4839 23 -89.0039 24 -88.1889 25 -90.1294
26 -89.0563 27 -89.2903 28 -90.0647 29 -89.0985 30 -89.1697
31 -87.6741 32 -89.1449 33 -89.3347 34 -89.1523 35 -90.0045
36 -88.8478 37 -88.5415 38 -89.2793 39 -87.9738 40 -90.6572
41 -91.3727 42 -90.9613 43 -90.1183 44 -88.9799 45 -89.8646
46 -89.1819 47 -90.1139 48 -88.5460 49 -90.4886 50 -89.1409
51 -88.8799 52 -89.3135 53 -88.5597 54 -89.3752 55 -89.4671
56 -89.2687 57 -89.2405 58 -88.9798 59 -89.0398 60 -89.4017
61 -89.4644 62 -89.4759 63 -89.7212 64 -89.7915 65 -88.0744
66 -90.4186 67 -90.2075 68 -89.2907 69 -89.8220 70 -54.0386
71 -54.2528 72 -52.8427 73 -53.4311 74 -52.8692 75 -53.3204
76 -53.0790 77 -53.0777 78 -54.7525 79 -52.7234 80 -52.9677
81 -53.3607 82 -53.2344 83 -52.8997 84 -52.8266 85 -53.0972
86 -53.1990 87 -52.2580 88 -52.4820 89 -53.6617 90 -53.0821
91 -52.7996 92 -53.3758 93 -51.8808 94 -53.3715 95 -54.1980
96 -52.8666 97 -53.4101 98 -53.1021 99 -53.3666 100 -53.2721
101 -54.3872 102 -53.1397 103 -53.0853 104 -53.1413 105 -53.3661
106 -53.3443 107 -52.5661 108 -52.8843 109 -52.7248 110 -52.5252
111 -53.1312 112 -52.4184 113 -51.5966 114 -54.5324 115 -52.8286
116 -53.7421 117 -53.1731 118 -52.6519 119 -53.3534 120 -52.8723
121 -52.7901 122 -53.1619 123 -52.6519 124 -53.1152 125 -52.6269
126 -53.6030 127 -53.3864 128 -54.0613 129 -75.3037 130 -75.0438
131 -75.2968 132 -75.4269 133 -75.0677 134 -75.3768 135 -74.9206
136 -75.2263 137 -75.7004 138 -76.5124 139 -75.1820 140 -74.9392
141 -75.5616 142 -75.5554 143 -74.6243 144 -75.6796 145 -75.9738
146 -75.6549 147 -75.9758 148 -77.2808 149 -76.0947 150 -75.5435
151 -75.5201 152 -75.3276 153 -75.1239 154 -75.2147 155 -75.5484
156 -75.5426 157 -75.2828 158 -75.6419 159 -75.5683 160 -75.4341
161 -74.3900 162 -75.1615 163 -71.5327 164 -74.4358 165 -74.9851
166 -74.9925 167 -75.3250 168 -74.8418 169 -75.3952 170 -75.0075
171 -75.2493 172 -74.8957 173 -75.2570 174 -74.9203 175 -75.1549
176 -75.1207 177 -74.6741 178 -73.4993 179 -76.0605 180 -76.0077
181 -76.1060 182 -77.2586 183 -75.6423 184 -75.5303 185 -75.1827
186 -75.4038 187 -75.0828 188 -75.3752 189 -74.1833 190 -75.8352
191 -76.5023 192 -75.7150 193 -74.8930 194 -75.5045 195 -75.0282
196 -75.3968 197 -75.4715 198 -75.4139 199 -75.4978 200 -75.3668
201 -75.2646 202 -75.1174 203 -75.4816 204 -75.4124 205 -75.4315
206 -75.3642 207 -75.1692 208 -75.6321 209 -75.5928 210 -75.3869
211 -75.4288 212 -75.5159 213 -75.3723 214 -75.3329 215 -75.5249
216 -75.1574 217 -36.7718 218 -35.8226 219 -35.1562 220 -36.9838
221 -35.7622 222 -37.0759 223 -35.1533 224 -35.0552 225 -35.4578
226 -34.9188 227 -33.9940 228 -35.2917 229 -37.6201 230 -35.2354
231 -35.4258 232 -35.4099 233 -36.6602 234 -36.6422 235 -35.6087
236 -36.0089 237 -35.4141 238 -37.6604 239 -37.9893 240 -36.9208
241 -37.1757 242 -36.7174 243 -37.0882 244 -37.0188 245 -37.0320
246 -36.5785 247 -36.7977 248 -37.2208 249 -37.0859 250 -36.5698
251 -36.8868 252 -36.9054 253 -37.0818 254 -36.1956 255 -36.1401
256 -36.8727 257 -37.0037 258 -36.4638 259 -37.1361 260 -36.0745
261 -37.3326 262 -38.0767 263 -36.8573 264 -37.2420 265 -36.9873
266 -37.1124 267 -37.1608 268 -37.0202 269 -36.8376 270 -37.2136
271 -37.2961 272 -36.9444 273 -37.7410 274 -37.9399 275 -36.9799
276 -37.1880 277 -36.8361 278 -37.2238 279 -36.9539 280 -37.0542
281 -36.5000 282 -36.6052 283 -37.2425 284 -37.0866 285 -36.7400
286 -36.8067 287 -36.8245 288 -37.1099 289 -36.1739 290 -36.6236
291 -36.8814 292 -37.0021 293 -36.3668 294 -37.0571 295 -36.1054
296 -37.4023 297 -38.2255 298 -36.9058 299 -37.1159 300 -36.9187
301 -37.1182 302 -37.2729 303 -37.0183 304 -36.9935 305 -37.1701
306 -37.4118 307 -37.1660 308 -36.5685 309 -36.5490 310 -36.6637
311 -36.7749 312 -36.7230 313 -36.7982 314 -36.5923 315 -36.6138
316 -36.6538 317 -36.3180 318 -36.1820 319 -36.4971 320 -37.0530
321 -36.9596 322 -37.1323 323 -36.3437 324 -36.4450 325 -36.4120
326 -35.5449 327 -35.5353 328 -35.5290 329 -37.6961 330 -38.0719
331 -38.0281 332 -36.8469 333 -36.7059 334 -36.8287 335 -37.5662
336 -37.4420 337 -37.1850 338 -37.1290 339 -37.1299 340 -37.2934
341 -36.4947 342 -36.5825 343 -36.4567 344 -37.1617 345 -37.2075
346 -37.2493 347 -36.6577 348 -36.6727 349 -36.6258 350 -36.6879
351 -36.6068 352 -36.5398 353 -37.0014 354 -36.9470 355 -36.9244
356 -36.5371 357 -36.6327 358 -36.4901 359 -36.8489 360 -36.8569
361 -37.0020 362 -36.4362 363 -36.5245 364 -36.4992 365 -37.4020
366 -37.5995 367 -37.5311 368 -37.1311 369 -37.1976 370 -37.3179
371 -39.2025 372 -36.7019 373 -37.0065 374 -39.7612 375 -39.5676
376 -38.9482 377 -39.7315 378 -36.3360 379 -36.4901 380 -36.1981
E-fermi : 0.7879 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6514 2.00000
2 -21.2126 2.00000
3 -20.6586 2.00000
4 -20.5292 2.00000
5 -20.5041 2.00000
6 -20.4052 2.00000
7 -20.3406 2.00000
8 -20.2674 2.00000
9 -20.2474 2.00000
10 -20.2152 2.00000
11 -20.1906 2.00000
12 -20.1608 2.00000
13 -20.1475 2.00000
14 -20.1032 2.00000
15 -20.1018 2.00000
16 -20.0767 2.00000
17 -20.0205 2.00000
18 -19.9227 2.00000
19 -19.8754 2.00000
20 -19.8324 2.00000
21 -19.8044 2.00000
22 -19.7784 2.00000
23 -19.7414 2.00000
24 -19.7239 2.00000
25 -19.7000 2.00000
26 -19.6795 2.00000
27 -19.6632 2.00000
28 -19.6418 2.00000
29 -19.6260 2.00000
30 -19.6126 2.00000
31 -19.5842 2.00000
32 -19.5649 2.00000
33 -19.5155 2.00000
34 -19.4849 2.00000
35 -19.4697 2.00000
36 -19.4446 2.00000
37 -19.4236 2.00000
38 -19.4020 2.00000
39 -19.3539 2.00000
40 -19.3316 2.00000
41 -19.3075 2.00000
42 -19.3011 2.00000
43 -19.2866 2.00000
44 -19.2805 2.00000
45 -19.2325 2.00000
46 -19.2284 2.00000
47 -19.1953 2.00000
48 -19.1891 2.00000
49 -19.1823 2.00000
50 -19.1457 2.00000
51 -19.1347 2.00000
52 -19.1272 2.00000
53 -19.1113 2.00000
54 -19.0868 2.00000
55 -19.0678 2.00000
56 -19.0503 2.00000
57 -19.0340 2.00000
58 -19.0244 2.00000
59 -19.0104 2.00000
60 -18.9842 2.00000
61 -18.9670 2.00000
62 -18.9495 2.00000
63 -18.9477 2.00000
64 -18.9407 2.00000
65 -18.9069 2.00000
66 -18.8637 2.00000
67 -18.8606 2.00000
68 -18.8517 2.00000
69 -18.8511 2.00000
70 -18.7965 2.00000
71 -18.7944 2.00000
72 -18.7790 2.00000
73 -18.7708 2.00000
74 -18.7313 2.00000
75 -18.7009 2.00000
76 -18.6651 2.00000
77 -18.6457 2.00000
78 -18.6247 2.00000
79 -18.6161 2.00000
80 -18.5788 2.00000
81 -18.4846 2.00000
82 -18.3618 2.00000
83 -18.3379 2.00000
84 -18.3100 2.00000
85 -18.0633 2.00000
86 -17.9838 2.00000
87 -17.1481 2.00000
88 -15.1539 2.00000
89 -13.6216 2.00000
90 -13.5515 2.00000
91 -13.2359 2.00000
92 -13.0516 2.00000
93 -12.9519 2.00000
94 -12.8536 2.00000
95 -12.7752 2.00000
96 -12.7422 2.00000
97 -12.7367 2.00000
98 -12.6763 2.00000
99 -12.6272 2.00000
100 -12.5664 2.00000
101 -12.5254 2.00000
102 -12.4888 2.00000
103 -12.4638 2.00000
104 -12.4227 2.00000
105 -12.4022 2.00000
106 -12.3726 2.00000
107 -12.3439 2.00000
108 -12.3128 2.00000
109 -12.2890 2.00000
110 -12.2714 2.00000
111 -12.2300 2.00000
112 -12.2233 2.00000
113 -12.1968 2.00000
114 -12.1466 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
19.122 26.683 0.002 0.011 -0.014 0.004 0.021 -0.026
26.683 37.239 0.003 0.016 -0.019 0.006 0.030 -0.036
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
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0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5194.80906 -8300.57490 -4975.39097 654.56861 -1731.46675 959.39648
Hartree 13012.76909 10483.76365 12495.56557 420.63138 -1734.07841 482.58984
E(xc) -4966.91132 -4968.55577 -4965.63503 1.45940 0.59897 1.25109
Local -22771.36719-17181.28307-22394.65048 -1041.43352 3518.28989 -1369.43282
n-local -577.64669 -581.00023 -542.03449 -12.34022 -3.78845 5.91918
augment 254.66006 256.66491 245.90734 0.64140 -2.25148 -4.74236
Kinetic 19037.57770 19120.88909 18898.97459 -20.03642 -37.29485 -93.63463
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.0905312 -160.4594355 -227.6265992 3.4906302 10.0089248 -18.6532057
in kB -62.2841507 -50.9666611 -72.3009383 1.1087274 3.1791305 -5.9248097
external PRESSURE = -61.8505834 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.286E+02 -.114E+02 0.393E+02 -.324E+02 0.126E+02 -.431E+02 0.375E+01 -.116E+01 0.370E+01 -.385E-05 0.678E-04 0.348E-04
0.361E+02 -.927E+01 0.251E+02 -.392E+02 0.118E+02 -.288E+02 0.312E+01 -.249E+01 0.369E+01 0.555E-04 0.283E-04 0.609E-04
0.890E+01 0.401E+02 0.128E+02 -.816E+01 -.452E+02 -.145E+02 -.747E+00 0.512E+01 0.166E+01 0.115E-04 0.421E-04 0.916E-04
0.360E+02 0.976E+01 -.465E+02 -.389E+02 -.101E+02 0.510E+02 0.291E+01 0.306E+00 -.454E+01 0.868E-04 0.218E-04 -.328E-05
0.845E+01 -.406E+02 0.302E+02 -.699E+01 0.452E+02 -.329E+02 -.147E+01 -.466E+01 0.270E+01 0.558E-04 -.136E-03 -.815E-04
0.398E+02 0.333E+02 0.436E+02 -.432E+02 -.359E+02 -.469E+02 0.331E+01 0.261E+01 0.333E+01 0.165E-04 -.131E-03 -.396E-05
0.340E+02 -.169E+02 -.138E+02 -.371E+02 0.184E+02 0.182E+02 0.320E+01 -.148E+01 -.440E+01 -.401E-04 -.188E-03 0.920E-04
-.252E+02 -.358E+02 0.106E+02 0.275E+02 0.401E+02 -.128E+02 -.228E+01 -.434E+01 0.219E+01 0.699E-04 0.569E-04 -.462E-04
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0.180E+02 0.289E+02 0.213E+02 -.212E+02 -.313E+02 -.251E+02 0.318E+01 0.239E+01 0.379E+01 -.767E-04 -.252E-04 -.798E-04
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0.343E+02 -.361E+01 -.310E+01 -.399E+02 0.233E+01 0.338E+01 0.562E+01 0.128E+01 -.288E+00 -.468E-04 -.208E-03 -.678E-04
0.427E+02 0.301E+02 0.159E+02 -.475E+02 -.316E+02 -.182E+02 0.476E+01 0.158E+01 0.228E+01 0.869E-04 -.439E-04 -.901E-04
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0.593E+01 0.473E+02 -.481E+02 -.558E+01 -.498E+02 0.528E+02 -.347E+00 0.248E+01 -.472E+01 0.553E-04 -.384E-04 -.678E-04
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0.359E+01 -.534E+02 0.142E+02 -.379E+01 0.582E+02 -.166E+02 0.196E+00 -.485E+01 0.232E+01 -.569E-04 -.242E-04 -.192E-04
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0.905E+01 -.455E+02 -.187E+02 -.104E+02 0.505E+02 0.201E+02 0.139E+01 -.500E+01 -.136E+01 0.624E-04 -.965E-04 -.653E-04
0.108E+02 -.223E+02 -.429E+02 -.112E+02 0.232E+02 0.483E+02 0.398E+00 -.947E+00 -.540E+01 0.729E-04 0.120E-03 -.275E-04
0.102E+02 -.533E+02 0.197E+02 -.106E+02 0.582E+02 -.220E+02 0.394E+00 -.490E+01 0.232E+01 0.134E-04 0.118E-03 -.998E-05
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0.234E+02 -.578E+02 -.646E+02 -.219E+02 0.622E+02 0.711E+02 -.148E+01 -.448E+01 -.640E+01 -.375E-04 -.199E-05 -.182E-03
0.799E+01 0.237E+02 -.406E+02 -.118E+02 -.270E+02 0.430E+02 0.378E+01 0.333E+01 -.238E+01 0.686E-04 0.197E-03 -.234E-03
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0.220E+01 0.102E+03 0.407E+02 -.234E+01 -.110E+03 -.440E+02 0.143E+00 0.761E+01 0.335E+01 0.402E-04 0.450E-03 0.180E-03
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0.372E+02 -.317E+02 0.121E+02 -.411E+02 0.359E+02 -.117E+02 0.387E+01 -.415E+01 -.390E+00 0.138E-03 0.257E-03 0.777E-04
-.207E+02 -.287E+01 0.600E+02 0.238E+02 0.377E+01 -.645E+02 -.310E+01 -.895E+00 0.446E+01 0.976E-04 0.262E-03 0.205E-03
0.188E+02 0.428E+02 0.993E+01 -.216E+02 -.478E+02 -.110E+02 0.282E+01 0.498E+01 0.103E+01 0.230E-03 0.325E-03 0.295E-03
-----------------------------------------------------------------------------------------------
-.163E+02 0.166E+02 0.280E+02 -.156E-12 -.121E-11 0.501E-12 0.164E+02 -.166E+02 -.279E+02 -.103E-01 -.505E-02 0.871E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64339 1.47959 17.06622 -0.006330 0.007626 0.002018
4.49287 1.47506 6.58070 0.003624 -0.003047 -0.009305
16.87305 4.72211 0.64486 -0.001675 -0.006349 0.005540
5.32249 4.12201 5.04065 -0.008051 0.003072 -0.003236
1.67954 1.81293 9.00128 -0.000922 -0.000210 0.009241
4.78517 1.79701 13.44533 -0.012136 -0.007702 -0.000465
1.61056 4.66670 10.60793 0.004042 0.002157 -0.000718
4.59846 4.61608 11.98051 -0.009535 0.002194 -0.000820
0.26142 7.88282 17.00659 0.004110 0.002561 0.004773
4.32921 7.12901 6.13968 -0.001395 0.003600 -0.005704
1.15766 10.23305 2.22966 0.000452 -0.002756 -0.003567
4.20207 9.48831 3.75084 -0.003015 -0.003017 0.000124
1.46077 6.44436 7.93369 -0.005747 0.005689 -0.001017
4.91854 6.83737 14.41400 -0.006143 0.015201 -0.001297
5.05030 9.97839 13.84743 0.000042 0.006871 0.001811
1.38420 13.25106 0.04741 -0.005845 -0.001454 0.002310
4.47274 13.77776 7.04401 0.018719 0.000120 -0.009622
1.68325 15.88245 2.19108 0.012698 -0.000071 -0.011950
4.12605 15.98374 4.64130 -0.006237 -0.000801 -0.008558
1.45719 14.59376 7.97557 -0.004553 -0.004666 0.005043
4.39383 13.02499 14.77549 0.023161 -0.003723 0.020090
1.58083 16.18425 10.72201 0.006449 0.000947 0.006138
4.61896 15.86555 12.36304 -0.016157 -0.005567 0.007689
6.87038 2.10464 15.67922 0.000251 -0.012690 -0.002125
9.96463 1.59462 6.51738 0.009873 0.007702 -0.010033
7.05078 5.23183 2.92780 -0.007746 -0.006253 0.005628
9.73663 4.05722 4.25644 -0.016034 0.006193 0.004191
7.25292 1.45400 8.41433 -0.019118 -0.002692 -0.013857
9.84245 2.03872 14.59436 0.002265 -0.024700 0.038342
7.49597 4.33630 9.97736 -0.031714 0.002651 -0.042043
9.77693 4.37231 12.41341 0.025822 -0.041952 -0.037261
7.22398 6.99760 0.31116 -0.002319 0.012983 0.011020
9.96766 7.34699 5.63417 -0.001415 0.002809 -0.001423
6.97875 9.88427 1.99974 0.011605 0.028254 -0.022514
9.73355 10.16948 3.86348 -0.013320 0.002870 -0.006198
7.63114 6.85249 7.88050 -0.002599 0.012615 0.000238
7.61081 11.17361 11.29894 0.008054 0.010375 0.012708
10.24176 11.37275 12.83775 -0.010009 -0.002937 0.016576
7.14872 12.19127 16.58875 -0.008637 -0.010533 0.009346
10.22749 13.24662 6.56350 0.008150 -0.002531 -0.000012
7.10900 15.96765 3.31568 -0.057998 -0.001360 -0.040341
9.98270 15.98363 4.67328 -0.009083 -0.004240 -0.008760
7.45277 13.64368 8.59967 -0.010498 -0.007700 -0.005612
10.19221 13.78647 14.74787 0.006544 -0.012854 0.015671
7.32944 16.13951 10.58555 -0.000465 -0.009965 -0.000706
9.55689 16.50345 12.99195 -0.013288 -0.030723 0.007886
12.29947 1.14886 16.68746 0.003069 0.000262 0.007924
15.94820 1.31401 7.48979 0.006960 0.001240 0.006688
14.06660 3.25408 1.45531 0.006229 0.011081 0.011907
15.37254 2.99159 4.61792 -0.002162 -0.001050 -0.000890
12.89456 1.79743 8.93077 0.000368 -0.009519 -0.006186
15.41897 0.14910 15.53622 0.009581 -0.000789 -0.002248
12.99820 3.86535 11.40224 0.012309 -0.011789 -0.006617
15.87227 5.01709 12.22744 0.001395 -0.004577 0.005728
13.22486 8.02501 16.93165 -0.009255 0.013898 0.007166
16.98333 5.51914 5.53651 -0.007141 0.006877 0.007468
12.12956 10.55366 1.50967 0.014662 0.007234 0.005147
16.78626 10.30893 5.12023 0.002773 -0.004779 0.006961
15.25756 8.16999 14.35695 0.005105 -0.002578 0.001254
12.33280 12.14061 11.06553 0.006372 -0.001708 0.005943
14.89870 11.26812 12.90387 -0.008148 0.008897 -0.000311
12.58921 13.57201 16.79934 -0.012798 -0.005233 0.000874
16.01812 13.07526 6.76097 0.005197 -0.003101 0.003916
11.94679 16.25971 1.98697 0.007483 -0.004225 -0.003404
14.34878 13.41650 4.27229 -0.006029 0.001510 -0.004875
13.15858 13.25588 8.45761 -0.005792 -0.006448 -0.000777
15.62354 13.28414 15.23724 0.004412 0.002427 -0.000015
13.61295 15.77203 10.64758 0.012878 -0.007395 -0.003061
16.15770 15.95096 12.69763 -0.003032 -0.001509 -0.000626
1.36707 0.56701 1.55018 -0.007039 0.000376 0.000505
0.90507 3.41580 0.01492 -0.002666 0.004858 -0.004048
4.02331 5.42850 5.36785 -0.009369 -0.003674 0.012670
3.20575 2.14243 7.86468 -0.001447 0.008277 -0.000885
5.79570 5.01931 10.57187 0.008018 0.003946 0.003675
17.04744 9.11431 1.21488 0.001372 -0.007018 0.008422
2.77647 9.21439 2.49117 0.002300 0.001774 0.003347
2.81414 7.56430 7.26063 -0.004067 0.000894 -0.001929
17.12333 8.38894 9.13789 0.011127 0.005152 -0.009174
3.96113 11.55787 13.54704 -0.004320 0.001835 -0.006036
6.42076 10.12632 12.42952 -0.004591 -0.006707 -0.001520
16.91551 8.50518 15.23915 -0.000550 -0.007282 0.004779
1.44883 12.02984 1.55050 -0.004636 -0.000595 0.007944
4.78662 14.80954 13.98862 -0.004493 0.007823 0.000623
3.11918 15.33602 11.36194 -0.001981 -0.002910 -0.004276
3.00778 12.98135 16.23912 0.001019 -0.006310 -0.003721
10.47617 5.76174 4.69479 -0.005906 0.000357 -0.003005
11.49863 4.95515 11.70156 -0.009042 0.007742 0.003382
8.53231 2.91870 15.57526 0.007365 0.016440 -0.016154
10.14585 11.46187 5.54308 -0.009884 -0.001309 -0.001888
5.80479 7.27515 7.38623 0.000690 -0.006264 0.001357
6.47041 6.74914 15.62208 0.003986 -0.000612 0.001508
6.87599 12.26514 9.84782 -0.000874 0.006701 -0.002738
8.78525 12.88407 15.52848 0.013103 0.007967 -0.010134
15.83830 1.44004 5.57727 0.001372 -0.001175 0.004333
15.29128 2.54444 2.70252 0.000789 0.003868 0.004027
14.65421 2.32109 8.38864 0.000469 0.002524 0.005681
11.64168 2.01461 7.39497 -0.000528 -0.005422 -0.000896
12.69129 0.12870 9.88134 -0.002711 0.007620 0.007038
15.37398 6.33738 13.63557 -0.008119 -0.002007 -0.000223
13.54515 0.37015 15.51463 -0.003464 -0.004643 -0.007599
11.74903 6.99179 7.66515 -0.005581 -0.007451 -0.012290
14.65627 9.40082 13.02626 0.000197 -0.008101 -0.003529
11.79397 11.93640 0.23501 -0.001283 0.000481 0.007203
15.58499 14.27328 5.41660 0.000775 0.004538 -0.005565
12.64435 14.64721 1.25159 -0.000152 -0.003298 0.003282
16.37098 14.38511 13.79202 -0.002805 -0.003479 -0.005622
6.79966 4.16650 6.13702 0.002578 0.001780 0.009749
3.44688 2.11631 14.68312 0.018136 0.000889 -0.004087
3.40522 6.40149 15.40946 0.010055 0.001622 0.002709
4.69088 9.80287 15.71222 -0.002805 -0.001699 -0.007009
1.37581 15.81604 6.57886 -0.001198 -0.005292 -0.003071
7.09055 6.82655 3.84354 0.013492 -0.006789 0.001858
7.61884 10.48369 15.85118 -0.011698 -0.007667 -0.001578
7.41642 15.84984 1.53269 0.003114 0.007516 0.014984
15.55691 16.72473 8.03494 0.010221 -0.007074 -0.001945
13.07571 4.74981 1.82632 -0.009912 -0.015326 0.006088
15.87252 16.00021 16.78880 0.002941 0.003626 -0.001173
13.32574 2.60165 12.73710 0.003241 0.004658 -0.005369
0.55143 6.59040 4.23964 0.013329 -0.010056 0.003627
15.18940 9.39760 4.84258 0.004382 -0.006654 0.012754
11.03204 13.47384 10.75317 -0.002653 0.016900 0.007860
15.23322 13.02074 2.66845 0.006929 0.011483 0.004217
12.82677 15.26875 12.26770 0.003219 0.005407 0.002672
4.40937 11.95820 6.73972 0.017132 0.000493 -0.003092
8.12384 8.20770 9.04283 -0.010112 -0.001998 0.009288
13.25255 17.02478 3.07848 0.006153 -0.000154 -0.009218
13.74787 3.77612 5.08963 0.005030 0.002074 -0.002012
11.37473 6.90361 15.33194 0.009207 0.005287 -0.000111
4.65964 2.62573 5.40551 -0.019556 0.001162 -0.002361
5.77635 4.27454 3.43486 -0.014484 0.007147 -0.008287
0.34383 1.70400 8.04475 -0.012977 0.001477 -0.008705
1.79570 0.52009 10.02464 0.000869 0.011827 0.002806
4.74942 3.01560 12.34471 -0.004470 0.007828 -0.004098
1.51029 3.14369 9.98774 0.005002 0.001197 -0.004027
4.95535 5.61828 13.24651 0.007938 -0.003312 -0.003402
2.96449 4.81044 11.54599 0.015497 0.007312 0.010255
16.29433 1.39563 16.27205 -0.003103 -0.000080 -0.006210
16.82409 6.26430 0.05886 -0.004332 -0.002249 0.000725
4.31807 8.26974 4.89461 0.005718 -0.004545 0.009721
5.63084 9.69112 2.96258 -0.009054 -0.003805 0.002271
0.94988 5.35300 6.79589 0.004069 0.001253 0.000324
1.85354 5.69002 9.33174 -0.006743 0.004660 0.014377
4.76523 8.29028 13.57813 -0.006498 -0.006944 -0.001464
0.07916 7.35254 8.19784 0.008292 -0.002027 -0.008796
4.27993 14.66032 5.60936 -0.003737 -0.006921 0.004343
1.66118 14.75162 0.95060 0.002296 -0.000095 -0.000290
4.07867 0.13761 5.63661 -0.002094 0.009138 -0.001654
5.62355 16.06005 3.83801 0.016335 -0.003472 -0.001930
3.01356 15.90996 3.37617 0.001528 -0.002913 -0.006281
3.08227 14.09635 7.95021 -0.009960 0.007460 0.006987
0.22913 13.47501 7.69818 0.011502 -0.002409 0.003925
1.10850 15.18503 9.47107 0.000293 -0.000151 -0.014198
4.55313 0.32321 12.76055 -0.003532 0.008123 -0.003436
5.90909 15.72548 11.29822 0.012975 0.004395 -0.015156
16.98492 13.16285 16.30567 -0.003580 0.002575 0.001974
9.65858 2.88719 5.48051 -0.011239 -0.008023 0.001126
8.38780 4.29119 3.32093 -0.008700 -0.005068 -0.002798
8.63019 1.34531 7.47129 0.001080 0.000703 0.005998
5.92486 1.23544 7.41227 0.009159 -0.003007 -0.001728
7.23026 0.30503 9.59273 0.002103 -0.004868 -0.006723
10.15817 2.86504 13.20830 0.003948 0.024761 -0.025856
7.20194 2.90232 9.16077 0.006448 0.013244 -0.000065
9.15355 5.38459 13.43966 -0.005427 0.041857 0.034352
8.72475 4.10818 11.03880 0.040326 -0.008802 0.031934
6.25219 1.79543 14.17822 0.008464 0.004000 0.013614
6.87594 5.68068 1.33137 -0.006952 0.001498 -0.002816
9.83691 8.69297 4.65565 0.000021 -0.005060 -0.002271
7.03265 8.42279 1.15392 -0.000636 -0.020054 -0.009732
10.91431 10.33815 2.66796 -0.003373 -0.002275 0.006077
8.28105 10.09974 3.07461 0.002903 0.009689 -0.000296
8.65115 6.97939 6.56452 0.003658 -0.000048 0.000646
7.85770 5.44054 8.74809 -0.010029 -0.013990 0.019101
10.10632 10.05203 13.80321 0.013037 0.020711 -0.002395
10.83788 12.62669 13.70326 0.004380 -0.015436 0.009892
11.31509 10.95704 11.63339 0.005704 0.001266 -0.004908
8.79279 11.87609 12.23356 -0.009189 0.001051 -0.014830
8.85363 6.92542 0.03738 0.008523 -0.001707 0.026885
6.87341 11.19514 1.06815 -0.022874 -0.022978 0.000920
10.27275 14.61590 5.54793 -0.003230 0.002816 -0.004808
10.18980 0.20792 5.54904 -0.003675 0.004367 0.007110
10.69150 16.02954 3.16024 -0.003569 0.000954 0.008473
8.30856 15.92895 4.34732 0.062459 0.001695 0.027998
8.82153 13.37511 7.56630 0.000976 0.003929 -0.001847
6.00986 14.02908 7.72976 0.003617 0.003002 -0.004876
9.76244 15.09316 13.81593 -0.009458 0.038703 -0.033514
7.81198 14.92803 9.56637 -0.007178 0.010415 0.019211
9.32603 0.52569 14.12252 0.003418 0.011452 0.007588
8.39081 16.36873 11.82338 0.001284 0.003627 0.006118
5.76910 12.65898 15.62212 -0.029356 0.006827 -0.012732
11.64814 0.18777 0.72719 0.006357 -0.002437 -0.019988
13.23615 2.28438 0.45890 -0.005204 -0.016262 -0.011293
16.60515 4.08189 4.83043 -0.009020 -0.002713 -0.001614
12.61790 3.04066 10.00328 0.002009 0.014912 0.010001
0.18387 5.10824 11.38932 -0.004192 -0.003808 -0.003028
14.50156 4.72946 11.30626 -0.015859 -0.003445 -0.007291
11.14853 1.80210 15.70029 -0.008411 0.007466 -0.011997
14.28755 7.45437 0.94374 0.055957 -0.022370 -0.000921
12.46682 9.25930 0.51235 0.009148 -0.012918 -0.011717
16.43151 11.67906 5.98673 -0.005694 0.003551 -0.006337
0.41559 10.55845 3.71474 -0.002026 -0.001021 0.002295
15.60043 6.13410 6.19480 0.003084 -0.021877 -0.052272
11.21185 7.80041 6.62100 0.003870 -0.000946 0.020061
15.25429 11.88705 14.40768 0.002834 -0.001241 -0.001135
16.25155 11.55479 11.97779 0.006942 -0.016744 0.046719
13.64094 12.04705 12.11401 0.003345 0.003547 0.004612
14.09418 8.35398 15.56552 -0.005597 -0.004081 0.010903
12.17121 6.83451 16.52647 -0.000012 0.001319 -0.010452
14.57328 12.94231 7.62537 0.006210 -0.002091 0.003686
11.72877 13.33985 7.47260 -0.000460 -0.005714 -0.000294
12.95339 11.99073 9.51809 0.003416 -0.001904 -0.002970
13.51014 14.60786 9.39224 0.002600 0.005463 0.009963
15.85559 17.08493 13.91607 -0.003701 0.000581 0.005521
0.46266 16.23808 11.96085 0.008352 0.001492 -0.001638
15.14101 16.00622 11.36119 -0.011457 0.001312 -0.002919
14.17465 13.51871 16.12017 -0.002745 -0.008160 -0.001259
11.53011 14.18884 15.67966 0.010997 0.000423 0.012893
16.92462 4.80291 2.12426 0.009578 -0.005338 -0.002385
1.60668 0.97712 16.06480 0.000729 0.003628 0.005697
3.93279 10.74101 4.48652 0.016891 0.001485 -0.001963
0.19684 8.00267 10.18796 0.015412 -0.004878 0.002985
1.71765 7.63219 17.04089 0.004014 -0.006345 0.021556
16.09118 8.76680 9.12533 0.001008 -0.006931 -0.012796
6.95547 0.80633 16.42824 0.011174 0.007707 0.002727
5.90419 2.96863 16.43494 0.012698 0.001977 -0.004015
10.71538 3.42763 3.31853 0.001206 -0.005559 0.006865
8.33437 10.11127 10.56202 -0.009283 -0.003011 0.007993
7.05654 13.36013 0.40388 0.032067 0.000454 0.000207
10.76941 16.86246 12.24152 0.007476 0.004413 0.008358
15.38143 4.12869 0.43221 -0.002519 -0.000924 -0.001985
16.09536 3.80765 13.07361 0.016004 0.007754 -0.002992
0.59756 9.55186 6.01602 0.010323 0.008738 0.001915
13.34490 10.76208 2.33866 -0.002715 -0.003942 0.014026
12.14162 7.65877 8.44603 0.017728 0.002530 0.021293
12.58009 6.37255 7.28425 -0.005340 -0.001360 0.015657
13.16147 14.29961 4.08570 -0.005781 -0.001456 -0.012715
0.55555 15.53658 3.09895 -0.006790 -0.004377 -0.012372
13.80192 12.16710 4.87741 0.006705 0.003184 -0.008556
0.91116 1.01443 2.45583 0.006773 0.001300 -0.007185
1.87272 3.64390 0.50071 0.012760 0.006351 0.013209
3.25488 4.96507 6.00935 0.010228 -0.005046 -0.017124
2.79018 3.00149 7.29846 -0.008005 -0.002025 0.001648
5.98237 6.10363 10.69080 0.002283 -0.007494 -0.000007
16.24240 9.78083 0.85846 -0.015691 -0.002680 -0.015363
2.41711 8.17591 2.61678 0.002121 -0.000835 0.000401
2.23182 8.29569 6.66730 -0.009084 -0.002072 -0.002175
2.88785 11.35196 13.71267 -0.000872 -0.006485 -0.017839
5.78937 9.61568 11.66606 -0.007405 0.000246 -0.003614
0.57090 8.18031 14.59666 -0.015926 0.001268 0.015447
0.85340 12.59070 2.29461 0.010122 0.005729 -0.012988
5.86038 14.88734 14.24847 0.009026 -0.002211 0.029946
2.69391 14.46552 11.89674 0.008710 -0.011083 -0.003255
3.06581 11.88183 16.38744 -0.003641 0.004330 -0.008705
10.74554 6.10210 3.67329 -0.014792 0.002168 0.011600
11.29517 5.49016 10.75584 -0.013399 -0.004957 0.002907
8.43377 3.90489 15.07137 -0.003731 -0.009245 0.003762
11.19669 11.12583 5.65019 0.007173 0.008245 0.016705
5.85741 8.37970 7.49672 0.000348 0.006174 0.002338
6.78868 5.69477 15.47789 -0.001671 -0.004645 0.001354
6.41469 11.46284 9.23721 -0.013587 -0.000885 -0.018443
9.36395 11.94825 15.64198 0.004509 -0.003116 0.004193
16.80927 1.09395 5.17493 -0.013736 0.004611 0.021025
15.21542 1.45042 2.63743 -0.004220 -0.004144 -0.002038
14.56316 3.34852 7.99769 -0.007650 -0.007630 0.002434
12.33121 1.81201 6.54997 -0.012529 -0.001753 0.002172
11.95002 16.72544 9.27195 -0.016996 0.004354 -0.017305
15.88974 5.83453 14.48024 0.008154 -0.000807 0.007703
13.33354 0.90878 14.57504 -0.019621 0.004723 0.002515
13.56518 9.21444 13.03081 -0.011818 0.008944 -0.018446
11.54934 11.36020 16.46281 -0.013209 -0.003662 -0.007721
15.14629 15.18824 5.83483 0.000714 0.001201 -0.004302
12.40786 13.89044 2.02055 0.009445 -0.003024 -0.001472
16.66789 13.56179 13.11382 -0.012410 0.004626 0.011357
2.37332 1.03982 1.50886 0.006879 -0.006506 0.017505
1.01232 3.64582 16.09240 -0.013871 0.005462 0.006351
3.51912 5.62317 4.40672 -0.022511 -0.001067 -0.021230
3.91307 2.61353 8.57740 0.012471 -0.000775 0.001209
5.21074 4.94066 9.63503 -0.018946 -0.000171 -0.006935
16.56950 8.53346 2.02497 0.008395 -0.000666 -0.007513
3.27101 9.21680 1.49915 -0.019590 0.003401 0.003432
3.19647 8.15075 8.11601 0.015119 0.002335 -0.000078
4.05802 11.91714 12.50910 -0.011829 0.004073 -0.005697
7.14821 9.32912 12.68628 -0.001688 0.006924 0.007263
17.00903 9.60529 15.31728 0.002378 0.009067 0.007283
2.49377 12.22442 1.86908 0.011638 -0.002867 0.022403
4.29361 15.47881 14.72476 0.002982 0.005151 -0.013393
3.56427 14.90343 10.44702 -0.019956 -0.001251 -0.003017
3.65548 13.36070 17.05797 0.009635 -0.004160 0.000919
11.45438 5.51707 5.15245 0.006621 0.009884 0.015388
11.76783 5.74406 12.42737 0.012896 -0.006619 -0.002650
8.87022 3.09830 16.60906 0.028740 0.001671 0.007872
9.60934 10.85871 6.30138 0.009684 -0.004841 -0.014296
5.27472 6.97277 8.31448 0.020420 -0.001878 -0.000167
7.25941 7.30268 15.07462 -0.005834 -0.004416 0.002829
6.00925 12.82055 10.26247 0.012228 0.006208 -0.021734
8.25355 12.70080 14.56806 -0.018729 -0.002309 -0.007988
15.11240 0.65336 5.29804 -0.012396 -0.004534 -0.018288
16.30798 2.77642 2.33855 -0.003329 -0.000551 0.020983
15.10308 2.46653 9.39189 0.018575 -0.001255 0.001410
11.58099 3.12213 7.40479 0.002279 0.008355 -0.005612
12.09142 0.48392 10.74411 0.009999 0.001506 -0.012179
14.32659 5.97636 13.72828 0.004999 -0.007297 -0.016884
13.18177 16.49139 15.31930 -0.006992 -0.008297 -0.010328
15.00849 9.02227 12.04918 -0.012556 -0.005472 0.006405
10.81318 12.38005 0.50494 0.006092 0.007557 -0.012972
16.46532 14.55715 4.81971 -0.010399 -0.004556 0.022130
13.71797 14.84660 1.42603 0.003394 0.012095 0.023248
0.18062 14.69892 14.29207 0.006158 -0.008001 0.023056
6.47878 4.19552 7.18426 0.015234 -0.001513 -0.006819
7.37061 3.24171 5.99936 0.004807 -0.001978 0.008070
7.48274 5.00403 5.96905 -0.000862 -0.002549 0.006663
3.54300 3.12893 15.10169 0.006695 -0.008196 -0.005664
2.45696 2.02513 14.21501 -0.014074 -0.000967 -0.011465
3.49973 1.39849 15.51201 0.013895 0.000828 -0.007218
3.30905 7.04959 16.28765 0.011665 0.001295 -0.014233
2.47861 6.45102 14.82007 -0.013605 0.003824 -0.018422
3.52847 5.36885 15.77414 0.001456 0.011746 -0.005760
5.12997 8.91216 16.17476 0.007117 0.002102 0.005860
4.88473 10.66174 16.35573 0.009063 0.000137 0.000862
3.59595 9.63681 15.67177 0.009640 0.001753 -0.013869
0.37713 16.21554 6.39332 -0.004523 0.004028 -0.008665
2.05810 16.65646 6.74560 0.003941 0.001245 0.008130
1.68928 15.29365 5.66162 -0.011050 0.003292 0.013595
6.22626 7.42281 3.53834 -0.012931 0.003865 -0.012048
7.07563 6.73682 4.93158 0.006680 -0.001409 -0.002516
7.98083 7.40540 3.56193 -0.011083 -0.006915 0.008543
6.93363 9.68643 16.13049 0.015158 0.013471 -0.003614
7.73928 10.50760 14.76083 -0.005968 0.004902 0.005996
8.59942 10.19672 16.26027 0.027256 -0.005631 0.017403
7.23632 14.79268 1.19265 -0.007276 -0.005972 -0.003129
6.72666 16.49921 0.97613 -0.014712 0.004435 -0.018378
8.45730 16.11528 1.30326 -0.023890 -0.002446 0.023780
16.17186 15.91735 7.63893 -0.006724 0.012344 0.007567
15.66487 16.69340 9.12913 0.008543 -0.001909 0.002779
14.50710 16.49693 7.80109 -0.010278 -0.006184 -0.009816
12.23989 4.41046 2.46260 0.014237 0.003846 -0.014234
13.63545 5.53360 2.34920 0.009791 0.008776 0.009836
12.65002 5.17614 0.90542 -0.013834 0.006968 -0.010810
16.93278 15.72594 16.75199 0.001585 -0.004575 0.012817
15.26198 15.09830 16.81435 -0.000310 -0.002002 -0.003978
15.74955 16.50820 0.60466 0.011410 -0.000854 -0.002880
14.24983 2.03751 12.54336 -0.000950 -0.001960 0.009442
13.42226 3.09263 13.71748 0.012006 -0.002870 0.006527
12.47238 1.91328 12.79256 0.000641 -0.001826 -0.007507
0.92946 7.53888 4.64530 0.000952 0.001758 0.005299
1.38452 6.07994 3.73372 -0.021895 0.005895 0.020823
16.93650 6.82344 3.44420 -0.017398 0.006333 -0.018794
14.56886 9.91029 4.09399 -0.017983 0.005179 -0.018664
15.35970 8.36889 4.49728 -0.006738 0.002113 -0.001560
14.60851 9.34117 5.77654 0.025773 0.007030 -0.020719
11.33632 14.37801 10.22588 -0.006040 -0.004219 -0.002061
10.37081 12.91684 10.06882 -0.021928 -0.002276 -0.021890
10.42148 13.75870 11.61313 0.017898 -0.006022 -0.019547
15.69285 13.91890 2.22876 -0.012803 -0.009097 0.012575
16.04061 12.31078 2.89507 -0.002920 0.002556 0.011803
14.59125 12.55250 1.91465 -0.014503 -0.006220 -0.015264
13.38566 14.41632 12.67839 0.008620 -0.001817 0.006126
13.00079 16.12840 12.93385 0.014299 0.000868 -0.003348
11.77047 15.03257 12.31334 0.003689 0.004192 -0.010502
3.45759 11.65499 6.28870 -0.018898 -0.008555 -0.016902
5.23030 11.60309 6.10250 -0.019517 0.014576 0.017899
4.48804 11.45934 7.71852 0.006597 -0.005004 0.000397
9.15379 8.06118 9.39798 0.019653 0.005943 0.021618
8.07218 9.19341 8.55968 -0.001701 0.004141 0.000185
7.47187 8.22520 9.92830 0.019472 -0.004241 -0.022275
13.35156 16.44361 4.00433 0.016259 -0.002769 0.011872
14.22980 17.02552 2.57725 -0.017074 -0.001091 0.010758
12.97626 0.90435 3.34723 0.005660 0.003933 0.002731
13.67023 3.95113 6.16902 0.018276 -0.006325 -0.010652
13.67146 4.75748 4.60086 -0.009078 -0.003219 0.000874
12.88946 3.16610 4.77237 -0.010913 -0.002831 -0.008676
15.80760 6.68598 6.98212 0.016510 0.013681 0.019614
10.98949 6.33337 8.12243 0.009174 0.001560 -0.003742
0.65460 9.22524 8.95006 -0.005343 -0.006176 0.009947
16.09122 11.86237 11.07136 -0.011249 0.009372 -0.021660
10.09159 9.17641 13.38392 0.001791 -0.020097 -0.008398
9.08901 6.43739 16.39298 -0.010120 0.004263 0.009798
15.03112 6.92116 0.59958 -0.024379 0.021098 0.020933
10.63323 7.71315 15.40969 -0.007877 -0.000241 -0.012610
12.01047 7.08617 14.44858 -0.021018 -0.002666 0.005488
10.85348 5.94937 15.17813 -0.011646 -0.008028 -0.007952
-----------------------------------------------------------------------------------
total drift: 0.056087 -0.011960 0.057517
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4780115645 eV
energy without entropy= -2279.5017554894 energy(sigma->0) = -2279.48592621
d Force = 0.3005156E-03[-0.431E-05, 0.605E-03] d Energy = 0.3004867E-03 0.288E-07
d Force = 0.1723144E+00[ 0.172E+00, 0.173E+00] d Ewald = 0.1723141E+00 0.275E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1885908E-02 (-0.3099029E-01)
number of electron 1204.0000370 magnetization
augmentation part 54.0327612 magnetization
free energy = -0.227947990259E+04 energy without entropy= -0.227950357489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5779327E-03 (-0.7456990E-03)
number of electron 1204.0000370 magnetization
augmentation part 54.0336248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
0.9422
free energy = -0.227948048053E+04 energy without entropy= -0.227950416858E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8492413E-04 (-0.2099378E-04)
number of electron 1204.0000370 magnetization
augmentation part 54.0333917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4479
1.0257 1.8701
free energy = -0.227948039560E+04 energy without entropy= -0.227950406662E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2966443E-04 (-0.1732431E-04)
number of electron 1204.0000370 magnetization
augmentation part 54.0330776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
2.0136 0.9021 0.9021
free energy = -0.227948036594E+04 energy without entropy= -0.227950401220E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.8607894E-06 (-0.3993892E-05)
number of electron 1204.0000370 magnetization
augmentation part 54.0330776 magnetization
free energy = -0.227948036508E+04 energy without entropy= -0.227950400902E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4924 2 -89.9766 3 -90.2994 4 -88.6774 5 -89.6441
6 -88.8983 7 -90.0146 8 -89.2644 9 -89.2497 10 -88.8340
11 -89.0619 12 -88.8623 13 -89.4110 14 -88.7264 15 -88.5911
16 -89.8679 17 -89.9110 18 -90.1370 19 -91.0130 20 -89.6052
21 -88.6613 22 -89.4859 23 -89.0075 24 -88.1877 25 -90.1255
26 -89.0569 27 -89.2907 28 -90.0650 29 -89.0973 30 -89.1688
31 -87.6743 32 -89.1423 33 -89.3340 34 -89.1582 35 -90.0051
36 -88.8477 37 -88.5421 38 -89.2803 39 -87.9807 40 -90.6579
41 -91.3772 42 -90.9523 43 -90.1189 44 -88.9866 45 -89.8623
46 -89.1799 47 -90.1152 48 -88.5464 49 -90.4896 50 -89.1386
51 -88.8817 52 -89.3143 53 -88.5574 54 -89.3718 55 -89.4670
56 -89.2667 57 -89.2436 58 -88.9800 59 -89.0377 60 -89.3995
61 -89.4633 62 -89.4768 63 -89.7203 64 -89.7895 65 -88.0724
66 -90.4175 67 -90.2076 68 -89.2914 69 -89.8214 70 -54.0395
71 -54.2530 72 -52.8432 73 -53.4314 74 -52.8676 75 -53.3193
76 -53.0790 77 -53.0777 78 -54.7526 79 -52.7242 80 -52.9680
81 -53.3603 82 -53.2341 83 -52.9023 84 -52.8310 85 -53.0961
86 -53.1989 87 -52.2554 88 -52.4794 89 -53.6617 90 -53.0837
91 -52.7997 92 -53.3761 93 -51.8807 94 -53.3717 95 -54.1985
96 -52.8657 97 -53.4104 98 -53.1031 99 -53.3641 100 -53.2726
101 -54.3876 102 -53.1382 103 -53.0874 104 -53.1411 105 -53.3653
106 -53.3436 107 -52.5689 108 -52.8820 109 -52.7224 110 -52.5276
111 -53.1324 112 -52.4179 113 -51.6012 114 -54.5358 115 -52.8285
116 -53.7425 117 -53.1742 118 -52.6518 119 -53.3506 120 -52.8715
121 -52.7889 122 -53.1597 123 -52.6520 124 -53.1168 125 -52.6265
126 -53.6027 127 -53.3826 128 -54.0561 129 -75.3044 130 -75.0426
131 -75.2998 132 -75.4284 133 -75.0666 134 -75.3765 135 -74.9192
136 -75.2260 137 -75.7026 138 -76.5098 139 -75.1822 140 -74.9372
141 -75.5651 142 -75.5557 143 -74.6256 144 -75.6810 145 -75.9792
146 -75.6563 147 -75.9799 148 -77.2909 149 -76.1003 150 -75.5429
151 -75.5218 152 -75.3301 153 -75.1269 154 -75.2137 155 -75.5485
156 -75.5412 157 -75.2853 158 -75.6363 159 -75.5720 160 -75.4332
161 -74.3861 162 -75.1619 163 -71.5198 164 -74.4330 165 -74.9881
166 -74.9906 167 -75.3257 168 -74.8435 169 -75.3954 170 -75.0128
171 -75.2468 172 -74.8969 173 -75.2579 174 -74.9250 175 -75.1507
176 -75.1251 177 -74.6694 178 -73.5105 179 -76.0562 180 -76.0012
181 -76.1000 182 -77.2509 183 -75.6430 184 -75.5345 185 -75.1887
186 -75.4029 187 -75.0814 188 -75.3760 189 -74.1901 190 -75.8366
191 -76.5021 192 -75.7133 193 -74.8931 194 -75.5004 195 -75.0258
196 -75.3995 197 -75.4714 198 -75.4169 199 -75.4973 200 -75.3645
201 -75.2629 202 -75.1190 203 -75.4803 204 -75.4111 205 -75.4335
206 -75.3586 207 -75.1677 208 -75.6294 209 -75.5922 210 -75.3848
211 -75.4286 212 -75.5149 213 -75.3725 214 -75.3343 215 -75.5244
216 -75.1667 217 -36.7726 218 -35.8185 219 -35.1558 220 -36.9832
221 -35.7620 222 -37.0763 223 -35.1541 224 -35.0516 225 -35.4546
226 -34.9153 227 -34.0009 228 -35.2833 229 -37.6204 230 -35.2338
231 -35.4287 232 -35.4157 233 -36.6532 234 -36.6387 235 -35.6095
236 -36.0072 237 -35.4127 238 -37.6603 239 -37.9901 240 -36.9222
241 -37.1778 242 -36.7188 243 -37.0867 244 -37.0177 245 -37.0355
246 -36.5772 247 -36.8008 248 -37.2182 249 -37.0852 250 -36.5713
251 -36.8880 252 -36.9061 253 -37.0812 254 -36.1973 255 -36.1422
256 -36.8715 257 -37.0028 258 -36.4614 259 -37.1350 260 -36.0747
261 -37.3333 262 -38.0761 263 -36.8597 264 -37.2395 265 -36.9881
266 -37.1109 267 -37.1633 268 -37.0173 269 -36.8373 270 -37.2114
271 -37.2944 272 -36.9447 273 -37.7406 274 -37.9410 275 -36.9790
276 -37.1903 277 -36.8367 278 -37.2230 279 -36.9514 280 -37.0567
281 -36.4989 282 -36.6077 283 -37.2386 284 -37.0862 285 -36.7414
286 -36.8080 287 -36.8269 288 -37.1096 289 -36.1750 290 -36.6222
291 -36.8806 292 -37.0009 293 -36.3642 294 -37.0570 295 -36.1069
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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
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.239 0.003 0.016 -0.019 0.006 0.030 -0.036
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.036 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.489 -3.330 0.131 -0.990 -1.052 -0.054 0.389 0.453
-3.330 1.625 -0.113 0.562 0.852 0.040 -0.210 -0.330
0.131 -0.113 3.300 0.094 -0.264 -0.842 -0.019 0.059
-0.990 0.562 0.094 3.631 0.608 -0.018 -0.939 -0.298
-1.052 0.852 -0.264 0.608 4.413 0.058 -0.294 -1.331
-0.054 0.040 -0.842 -0.018 0.058 0.224 0.002 -0.012
0.389 -0.210 -0.019 -0.939 -0.294 0.002 0.259 0.124
0.453 -0.330 0.059 -0.298 -1.331 -0.012 0.124 0.420
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5194.73320 -8300.35352 -4975.84808 654.28418 -1732.13503 967.14272
Hartree 13012.38345 10483.96796 12495.36260 420.34069 -1734.04494 484.29720
E(xc) -4966.91586 -4968.56138 -4965.63429 1.45749 0.60209 1.26525
Local -22770.99039-17181.75207-22394.00544 -1040.86633 3518.82213 -1377.84744
n-local -577.64427 -580.99929 -542.12069 -12.30317 -3.85095 6.28681
augment 254.65777 256.66493 245.90956 0.64211 -2.24924 -4.78537
Kinetic 19037.53312 19120.94691 18899.02000 -20.04594 -37.24992 -95.46024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.0725000 -160.4495904 -227.6794556 3.5090294 9.8941370 -19.1010778
in kB -62.2784234 -50.9635340 -72.3177271 1.1145715 3.1426704 -6.0670671
external PRESSURE = -61.8532282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.169E+02 0.161E+02 0.274E+02 0.284E-13 0.230E-11 -.410E-12 0.170E+02 -.161E+02 -.274E+02 -.145E-01 0.202E-01 0.822E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64286 1.48009 17.06630 0.011557 0.003039 -0.002387
4.49275 1.47499 6.58044 0.003587 0.007576 -0.005127
16.87299 4.72198 0.64502 -0.000577 -0.003127 0.000886
5.32224 4.12208 5.04090 -0.014742 0.006020 -0.019156
1.67940 1.81284 9.00133 0.004664 0.008972 0.008616
4.78535 1.79666 13.44511 -0.017333 0.014745 0.002427
1.61094 4.66676 10.60825 -0.008816 0.004505 -0.002546
4.59873 4.61631 11.98064 -0.009463 0.001674 -0.005763
0.26164 7.88266 17.00704 0.000744 0.002009 0.002351
4.32883 7.12893 6.13972 0.000740 0.003892 -0.008982
1.15747 10.23290 2.22985 0.000895 0.000075 -0.003012
4.20214 9.48805 3.75106 0.000980 0.001829 -0.004042
1.46080 6.44438 7.93387 0.000313 0.008529 -0.003264
4.91852 6.83786 14.41376 -0.009599 0.000786 0.005105
5.05035 9.97846 13.84729 -0.003290 0.007696 -0.000368
1.38403 13.25102 0.04758 0.000799 -0.004630 -0.000561
4.47335 13.77782 7.04369 -0.002443 -0.001500 0.005756
1.68353 15.88263 2.19054 0.000269 -0.005824 -0.008111
4.12595 15.98354 4.64089 -0.008305 0.007331 0.006912
1.45743 14.59361 7.97551 -0.009285 -0.002104 0.005956
4.39398 13.02515 14.77582 0.001865 -0.003256 0.005273
1.58096 16.18407 10.72189 -0.001310 0.012228 0.010163
4.61855 15.86541 12.36301 0.005394 -0.000343 0.002290
6.87090 2.10444 15.67894 0.003948 -0.002722 0.017252
9.96487 1.59502 6.51715 -0.001357 -0.007957 -0.002982
7.05028 5.23163 2.92773 -0.007837 -0.004336 0.002992
9.73582 4.05738 4.25638 0.003325 -0.003454 0.013083
7.25254 1.45385 8.41396 0.002014 0.002807 -0.004018
9.84239 2.03837 14.59506 0.006719 -0.001103 0.009211
7.49579 4.33615 9.97700 -0.019022 0.002912 -0.022193
9.77796 4.37143 12.41266 -0.031055 0.038092 0.044361
7.22395 6.99775 0.31139 0.009081 0.000658 0.005006
9.96770 7.34721 5.63423 -0.007662 -0.004968 -0.000480
6.97889 9.88473 1.99904 -0.002967 -0.004256 0.005028
9.73322 10.16958 3.86330 0.002939 0.001960 0.000905
7.63112 6.85263 7.88081 0.004553 0.009431 -0.011676
7.61083 11.17401 11.29958 -0.005578 -0.004923 -0.010146
10.24138 11.37316 12.83830 0.005839 -0.021891 -0.016962
7.14813 12.19065 16.58916 0.001318 -0.001498 0.000121
10.22740 13.24658 6.56356 0.010666 0.005308 -0.007314
7.10790 15.96758 3.31507 0.040526 -0.000968 0.008729
9.98276 15.98363 4.67326 -0.001439 0.003829 -0.012353
7.45276 13.64370 8.59951 -0.004494 -0.003848 0.002553
10.19312 13.78688 14.74801 -0.014818 -0.012336 0.000812
7.32940 16.13963 10.58571 0.000584 -0.009702 -0.004473
9.55635 16.50264 12.99215 0.003722 0.023702 -0.004070
12.29954 1.14885 16.68708 0.007499 -0.003697 0.015145
15.94811 1.31408 7.49009 -0.003408 -0.003199 0.003434
14.06673 3.25420 1.45552 -0.000704 0.009175 0.004223
15.37255 2.99128 4.61797 -0.010277 0.005718 0.000705
12.89476 1.79718 8.93069 -0.005252 0.001864 0.002548
15.41892 0.14904 15.53625 0.008863 -0.000959 -0.011259
12.99774 3.86510 11.40199 0.024233 0.001743 0.003309
15.87185 5.01687 12.22719 0.012169 0.001294 0.009544
13.22523 8.02516 16.93246 0.001298 -0.008120 -0.009508
16.98376 5.51895 5.53684 -0.016601 0.006036 -0.019500
12.13010 10.55350 1.51019 0.000765 0.004617 -0.004071
16.78650 10.30878 5.12054 0.001253 0.002080 -0.003881
15.25750 8.16986 14.35710 -0.006200 -0.003320 0.007028
12.33297 12.14068 11.06579 -0.003780 -0.002636 -0.006738
14.89831 11.26811 12.90413 -0.008138 0.002738 0.004654
12.58891 13.57182 16.79922 0.009623 -0.011423 0.021735
16.01854 13.07530 6.76120 -0.006659 -0.005539 0.001225
11.94687 16.25987 1.98663 -0.000736 -0.016424 0.009187
14.34851 13.41678 4.27193 -0.002996 -0.004115 -0.005477
13.15870 13.25569 8.45785 -0.002608 -0.005355 -0.007330
15.62332 13.28441 15.23711 0.003884 -0.003661 0.002061
13.61287 15.77194 10.64748 0.012070 -0.009543 -0.000478
16.15776 15.95118 12.69733 -0.000504 -0.004271 0.009700
1.36698 0.56686 1.54980 -0.003778 0.007970 0.008487
0.90561 3.41617 0.01516 -0.015876 0.000818 -0.002363
4.02292 5.42870 5.36723 -0.008156 -0.004049 0.014916
3.20599 2.14316 7.86485 -0.007563 -0.013913 -0.005456
5.79559 5.01941 10.57128 0.006157 -0.007267 0.017618
17.04723 9.11448 1.21468 0.002543 -0.008353 0.010770
2.77644 9.21459 2.49182 0.000607 -0.004747 -0.010874
2.81398 7.56488 7.26069 -0.000362 -0.019547 -0.003184
17.12359 8.38870 9.13781 0.006664 0.001150 -0.006622
3.96111 11.55798 13.54681 -0.007622 0.003008 -0.007567
6.42036 10.12580 12.42926 0.000453 0.010670 0.008845
16.91500 8.50522 15.23993 0.013202 -0.000097 -0.003929
1.44939 12.02956 1.55072 -0.011588 0.005699 0.008035
4.78707 14.80963 13.98861 -0.007680 0.009544 0.005680
3.11900 15.33618 11.36206 -0.001223 -0.021356 -0.010232
3.00796 12.98134 16.23936 -0.005930 -0.003980 -0.013734
10.47630 5.76155 4.69522 -0.015471 0.007270 -0.004628
11.49861 4.95547 11.70159 -0.001138 -0.009678 0.000707
8.53260 2.91936 15.57537 0.009049 -0.011344 -0.007494
10.14584 11.46192 5.54254 -0.009377 -0.003991 0.007679
5.80495 7.27518 7.38581 -0.001490 -0.002930 0.014366
6.47027 6.74892 15.62242 0.011165 0.005282 -0.004371
6.87611 12.26481 9.84725 -0.004284 0.012028 -0.000968
8.78574 12.88396 15.52729 0.004805 0.013632 0.013041
15.83758 1.43989 5.57765 0.005484 -0.002298 0.000302
15.29099 2.54447 2.70310 0.008812 -0.002297 -0.005549
14.65423 2.32120 8.38933 0.001897 -0.010181 -0.010657
11.64127 2.01465 7.39528 0.013727 0.000332 -0.011560
12.69107 0.12840 9.88087 -0.000623 0.012834 0.012583
15.37396 6.33721 13.63604 -0.007513 -0.001161 -0.011871
13.54496 0.36972 15.51400 -0.003980 -0.000983 0.007576
11.74903 6.99229 7.66512 0.006372 -0.016350 0.012215
14.65601 9.40067 13.02644 -0.004582 -0.006089 -0.009125
11.79398 11.93589 0.23509 -0.003939 0.009204 0.001212
15.58438 14.27279 5.41675 0.006940 0.021254 -0.002555
12.64468 14.64721 1.25172 -0.005304 -0.007788 0.003763
16.37128 14.38548 13.79216 -0.010420 -0.007305 -0.003735
6.79948 4.16643 6.13673 0.015319 -0.002891 0.017437
3.44677 2.11624 14.68280 0.023127 -0.004061 -0.013177
3.40485 6.40159 15.40905 0.019865 0.008421 -0.008547
4.69101 9.80278 15.71215 0.004835 0.002309 -0.007781
1.37554 15.81622 6.57918 -0.000609 -0.006136 -0.004145
7.09032 6.82630 3.84350 0.005267 -0.004288 0.001071
7.61948 10.48351 15.85147 -0.002584 0.007569 0.000361
7.41560 15.85003 1.53278 -0.007104 0.002478 0.004173
15.55665 16.72464 8.03508 0.006816 0.002255 -0.002199
13.07570 4.75023 1.82601 -0.002333 -0.018246 0.009570
15.87262 16.00027 16.78856 0.005503 -0.003096 0.004545
13.32580 2.60190 12.73709 0.008345 -0.004325 -0.002591
0.55086 6.59080 4.23953 0.004696 -0.014517 0.012469
15.18973 9.39789 4.84187 -0.001716 -0.008804 0.008529
11.03196 13.47357 10.75248 -0.001520 0.012287 0.003891
15.23306 13.02041 2.66818 -0.007294 0.012025 0.013879
12.82710 15.26876 12.26808 0.005857 0.004040 -0.013345
4.40877 11.95826 6.73989 0.009419 0.001234 -0.003456
8.12456 8.20756 9.04256 -0.003266 0.006922 0.015337
13.25204 17.02452 3.07854 0.018669 0.007097 0.007015
13.74774 3.77593 5.08921 0.008222 -0.002705 -0.004119
11.37465 6.90348 15.33256 -0.010618 -0.002292 -0.028145
4.65856 2.62601 5.40513 -0.012845 -0.001926 0.003758
5.77529 4.27491 3.43455 -0.007073 0.005055 -0.002590
0.34370 1.70426 8.04454 -0.007525 0.000244 -0.005242
1.79577 0.52052 10.02503 -0.000139 0.000544 0.004437
4.74898 3.01587 12.34459 0.001586 -0.005212 0.003444
1.51054 3.14391 9.98764 0.004923 -0.000182 -0.004819
4.95564 5.61829 13.24659 0.009439 0.000904 -0.002148
2.96465 4.81084 11.54627 0.015096 0.007457 0.009286
16.29430 1.39565 16.27171 -0.007143 0.003506 -0.003446
16.82393 6.26416 0.05889 -0.001821 -0.003590 0.002175
4.31841 8.26978 4.89484 0.003052 -0.006011 0.010285
5.63065 9.69099 2.96245 0.006282 -0.002260 -0.007699
0.94998 5.35310 6.79592 0.009381 -0.001977 0.005985
1.85306 5.69057 9.33213 -0.002703 0.000219 0.016687
4.76482 8.29041 13.57799 -0.005016 -0.003779 -0.003444
0.07935 7.35263 8.19732 0.005751 -0.000947 -0.006131
4.27972 14.66007 5.60946 -0.002599 0.005954 -0.008853
1.66135 14.75146 0.95048 0.002638 0.002380 -0.000371
4.07860 0.13801 5.63638 -0.002386 -0.012434 -0.014695
5.62385 16.05986 3.83809 -0.022934 -0.001865 0.013130
3.01375 15.90977 3.37581 0.003232 -0.001831 -0.005465
3.08218 14.09655 7.95035 0.004075 0.005034 0.000289
0.22944 13.47459 7.69832 0.014903 0.001499 0.004618
1.10853 15.18542 9.47083 -0.000175 -0.003219 -0.013981
4.55278 0.32341 12.76030 -0.001457 -0.006818 -0.008144
5.90913 15.72566 11.29784 -0.004162 0.004262 -0.002400
16.98473 13.16299 16.30579 -0.001681 0.001997 0.003041
9.65792 2.88680 5.48055 -0.010106 0.005701 -0.008890
8.38744 4.29076 3.32085 -0.018267 -0.000652 -0.006552
8.63045 1.34550 7.47145 -0.003700 0.000665 0.007076
5.92509 1.23519 7.41196 -0.003014 -0.001028 -0.008818
7.23033 0.30464 9.59238 0.000526 0.005125 -0.010163
10.15827 2.86524 13.20823 0.003549 0.009010 -0.010587
7.20218 2.90264 9.16046 0.001626 -0.005352 -0.007493
9.15394 5.38600 13.44065 0.035950 -0.030145 -0.038723
8.72525 4.10772 11.03870 0.028089 -0.006010 0.021311
6.25214 1.79559 14.17879 0.001599 -0.002005 -0.006971
6.87559 5.68088 1.33134 -0.007606 -0.003928 0.001265
9.83689 8.69287 4.65541 -0.001313 -0.001555 -0.002630
7.03257 8.42231 1.15374 -0.002573 0.008038 0.003025
10.91432 10.33813 2.66809 -0.000895 -0.003105 0.003283
8.28108 10.10030 3.07457 -0.010834 0.008317 -0.012520
8.65137 6.97946 6.56478 -0.000632 -0.001617 0.000639
7.85710 5.44064 8.74848 -0.005085 -0.008662 0.010608
10.10704 10.05227 13.80289 0.006533 -0.014912 -0.006197
10.83775 12.62576 13.70410 0.016306 0.012539 0.014077
11.31530 10.95721 11.63324 -0.008894 0.005397 0.010770
8.79282 11.87631 12.23305 -0.001795 0.008617 -0.001563
8.85435 6.92533 0.03889 -0.008525 -0.001951 0.022516
6.87211 11.19458 1.06756 -0.020405 -0.004521 -0.009464
10.27265 14.61611 5.54759 0.001621 -0.016358 0.009985
10.18962 0.20780 5.54921 0.001295 0.012482 0.011390
10.69173 16.02961 3.16038 0.000191 0.001768 -0.000541
8.30972 15.92906 4.34744 -0.023144 0.002126 -0.027685
8.82146 13.37529 7.56628 0.002272 0.004266 -0.002504
6.01011 14.02934 7.72949 0.001950 0.002036 -0.006303
9.76216 15.09371 13.81507 0.004343 -0.013139 0.001241
7.81156 14.92795 9.56694 -0.003745 0.000422 0.009488
9.32627 0.52605 14.12273 -0.001931 -0.010029 -0.001122
8.39072 16.36887 11.82355 -0.004458 0.003194 0.002329
5.76859 12.65912 15.62209 -0.006283 -0.000606 0.003331
11.64839 0.18705 0.72663 0.005529 0.007960 -0.025547
13.23634 2.28414 0.45885 -0.002917 -0.013319 -0.007570
16.60458 4.08196 4.83035 0.002178 -0.002161 0.000482
12.61817 3.04116 10.00335 -0.002360 -0.005696 -0.009256
0.18361 5.10797 11.38922 0.002527 -0.003984 -0.005878
14.50145 4.72948 11.30602 -0.021074 -0.005507 -0.006263
11.14869 1.80230 15.70014 -0.006876 0.006331 -0.007461
14.28912 7.45421 0.94393 -0.018793 0.024888 0.019719
12.46701 9.25926 0.51196 0.006239 -0.000161 0.005832
16.43113 11.67927 5.98634 -0.001048 -0.002034 -0.005090
0.41545 10.55827 3.71476 -0.001232 0.000720 0.006271
15.60044 6.13399 6.19318 0.009017 0.015504 0.009206
11.21140 7.80033 6.62150 0.013276 0.009592 0.016318
15.25452 11.88697 14.40765 0.000371 0.004322 0.005511
16.25193 11.55432 11.97912 -0.006007 0.010631 -0.029925
13.64083 12.04744 12.11407 0.012146 0.001980 0.009967
14.09408 8.35372 15.56584 -0.002728 -0.001543 0.010172
12.17156 6.83476 16.52593 0.005993 0.001946 0.010593
14.57357 12.94228 7.62549 0.002462 -0.002218 0.007745
11.72889 13.33952 7.47263 -0.003467 -0.004323 -0.001726
12.95337 11.99077 9.51819 0.006418 -0.006416 -0.000857
13.51021 14.60769 9.39243 0.002894 0.006565 0.009721
15.85550 17.08467 13.91614 -0.003185 0.004253 0.004302
0.46286 16.23808 11.96097 0.009582 0.002279 -0.006891
15.14086 16.00628 11.36135 -0.010637 0.002441 -0.007600
14.17432 13.51817 16.12022 0.000190 -0.005169 -0.004132
11.53032 14.18875 15.68018 0.000988 0.010639 -0.001952
16.92521 4.80257 2.12413 0.007606 -0.004579 0.002638
1.60669 0.97732 16.06521 -0.002375 0.005619 0.006691
3.93375 10.74100 4.48636 0.014659 0.002938 0.000160
0.19782 8.00257 10.18792 0.008938 -0.006123 -0.001409
1.71794 7.63186 17.04213 0.002200 -0.006273 0.019533
16.09142 8.76636 9.12441 0.000407 -0.006556 -0.005981
6.95609 0.80657 16.42856 0.011506 0.005532 0.002096
5.90495 2.96866 16.43468 0.011410 0.001502 -0.002864
10.71532 3.42740 3.31910 -0.002369 -0.003295 0.007850
8.33380 10.11116 10.56248 -0.009431 -0.001345 0.009399
7.05834 13.36011 0.40386 0.028294 -0.001152 0.000324
10.76963 16.86268 12.24217 -0.002144 0.001419 0.011587
15.38110 4.12859 0.43209 0.000713 -0.000964 -0.000769
16.09639 3.80797 13.07355 0.012274 0.004818 -0.001819
0.59832 9.55226 6.01624 0.007999 0.008434 0.002511
13.34492 10.76190 2.33958 -0.000041 -0.004178 0.013356
12.14263 7.65851 8.44713 0.005688 -0.005061 0.003048
12.58001 6.37209 7.28514 -0.006781 0.005215 0.009310
13.16116 14.29947 4.08498 -0.007043 0.000616 -0.011839
0.55539 15.53637 3.09806 -0.003057 -0.003218 -0.012373
13.80239 12.16737 4.87687 0.002585 -0.000828 -0.005967
0.91152 1.01467 2.45560 0.004229 -0.003346 -0.007566
1.87304 3.64417 0.50138 0.013013 0.006263 0.008804
3.25509 4.96451 6.00871 0.006425 -0.004416 -0.013283
2.78961 3.00134 7.29847 -0.006331 0.006108 -0.000250
5.98255 6.10330 10.69090 0.003182 0.001816 -0.001799
16.24181 9.78042 0.85769 -0.011888 -0.004354 -0.011192
2.41724 8.17587 2.61673 0.001913 0.001358 0.002481
2.23136 8.29537 6.66721 -0.012073 0.007298 -0.004923
2.88771 11.35159 13.71158 0.001091 -0.005142 -0.012885
5.78891 9.61579 11.66590 -0.008309 -0.005141 -0.008512
0.57042 8.18021 14.59719 -0.019266 0.002721 0.018495
0.85377 12.59129 2.29413 0.008702 0.001360 -0.011666
5.86046 14.88722 14.25015 0.008858 0.000008 0.023265
2.69443 14.46477 11.89653 0.008006 -0.002089 -0.005199
3.06559 11.88188 16.38695 -0.002664 0.000078 -0.006862
10.74468 6.10237 3.67359 -0.010808 -0.000009 0.012356
11.29438 5.48981 10.75607 -0.012574 0.002206 -0.005491
8.43349 3.90459 15.07135 -0.001932 0.011224 -0.004795
11.19673 11.12637 5.65122 0.006904 0.007334 0.009574
5.85743 8.37988 7.49690 -0.000307 0.000410 -0.000315
6.78860 5.69455 15.47798 -0.002982 -0.002493 0.001370
6.41403 11.46311 9.23638 -0.010026 -0.001995 -0.014870
9.36410 11.94825 15.64231 0.004266 -0.003364 -0.000479
16.80891 1.09407 5.17596 -0.013318 0.004078 0.018930
15.21519 1.45032 2.63730 -0.004019 0.000573 -0.001008
14.56271 3.34805 7.99779 -0.006975 0.001672 0.001371
12.33073 1.81185 6.54979 -0.016502 -0.000572 0.010095
11.94945 16.72602 9.27128 -0.017763 0.001263 -0.015932
15.89015 5.83465 14.48049 0.005172 -0.004021 0.008963
13.33236 0.90902 14.57538 -0.016354 0.006360 -0.007840
13.56477 9.21498 13.02963 -0.011147 0.005995 -0.011822
11.54857 11.36021 16.46260 -0.009010 -0.004774 -0.003441
15.14636 15.18852 5.83458 0.000361 -0.005990 -0.004140
12.40842 13.89014 2.02057 0.007282 0.000194 -0.002688
16.66721 13.56173 13.11420 -0.008218 0.003779 0.009838
2.37353 1.03938 1.51002 0.004257 -0.005457 0.009905
1.01139 3.64617 16.09252 -0.007461 0.005798 0.005459
3.51811 5.62296 4.40620 -0.017476 -0.001220 -0.017516
3.91367 2.61330 8.57734 0.014555 0.006778 0.006092
5.20987 4.94069 9.63512 -0.018337 0.000934 -0.011599
16.56987 8.53315 2.02483 0.006755 0.002020 -0.008057
3.27003 9.21693 1.49895 -0.019521 0.004866 0.013618
3.19727 8.15062 8.11577 0.013599 0.008972 0.004805
4.05725 11.91740 12.50872 -0.007038 0.002769 -0.002145
7.14819 9.32953 12.68680 0.000336 -0.000408 0.004741
17.00919 9.60568 15.31762 -0.000372 -0.002510 0.007611
2.49397 12.22419 1.87030 0.013151 -0.002472 0.018320
4.29366 15.47934 14.72422 0.001687 0.002454 -0.013289
3.56317 14.90318 10.44656 -0.017179 0.004340 0.003814
3.65584 13.36036 17.05777 0.012861 -0.001932 0.009539
11.45446 5.51774 5.15326 0.007634 0.005773 0.011770
11.76859 5.74369 12.42726 0.011311 0.002051 0.003805
8.87174 3.09828 16.60893 0.022823 0.004592 0.006993
9.60979 10.85819 6.30082 0.006962 -0.001492 -0.014349
5.27578 6.97255 8.31479 0.019568 -0.000066 -0.007085
7.25930 7.30258 15.07461 -0.009352 -0.008509 0.006381
6.00966 12.82113 10.26135 0.011550 0.004669 -0.019203
8.25264 12.70081 14.56808 -0.015872 -0.003691 -0.016211
15.11192 0.65336 5.29701 -0.010292 -0.003424 -0.013093
16.30811 2.77645 2.33967 -0.009415 -0.001349 0.020387
15.10409 2.46638 9.39165 0.019168 0.003025 0.015281
11.58117 3.12239 7.40445 0.001968 0.002900 -0.003777
12.09175 0.48421 10.74388 0.008790 -0.000770 -0.013897
14.32657 5.97584 13.72717 0.005815 -0.005675 -0.009753
13.18145 16.49110 15.31875 -0.007208 -0.009640 -0.010897
15.00777 9.02181 12.04928 -0.008312 -0.003035 0.006891
10.81334 12.38060 0.50416 0.007483 0.003302 -0.007447
16.46516 14.55712 4.82073 -0.010395 -0.006600 0.017852
13.71788 14.84725 1.42740 0.006797 0.009965 0.017354
0.18060 14.69834 14.29327 0.008538 -0.005471 0.018697
6.47964 4.19545 7.18428 0.009977 -0.001239 -0.006216
7.37095 3.24156 5.99994 0.000045 0.003805 0.004441
7.48283 5.00404 5.96954 -0.003377 -0.004710 0.002717
3.54346 3.12847 15.10142 0.005934 0.001043 -0.003455
2.45680 2.02516 14.21459 -0.011146 -0.001652 -0.007873
3.50065 1.39864 15.51156 0.009293 -0.004508 -0.002627
3.30983 7.04970 16.28701 0.005686 0.007417 -0.007576
2.47845 6.45120 14.81934 -0.013747 0.003860 -0.015042
3.52864 5.36945 15.77393 0.000879 0.001362 -0.004269
5.13037 8.91243 16.17506 0.005204 -0.000742 0.003747
4.88527 10.66159 16.35570 0.004363 -0.000173 -0.000896
3.59618 9.63687 15.67088 0.008139 0.001335 -0.009938
0.37704 16.21567 6.39270 -0.005600 0.005808 -0.004257
2.05822 16.65633 6.74607 0.002083 0.001176 0.006557
1.68866 15.29364 5.66210 -0.005987 0.001296 0.008592
6.22599 7.42272 3.53769 -0.005784 -0.001318 -0.005679
7.07620 6.73675 4.93152 0.000756 -0.001736 -0.001000
7.98049 7.40519 3.56246 -0.005221 -0.004110 0.002504
6.93426 9.68697 16.13023 0.001964 -0.004243 0.004403
7.73870 10.50783 14.76120 0.001425 0.004903 0.000695
8.60016 10.19661 16.26105 0.019702 -0.003265 0.010351
7.23600 14.79272 1.19260 -0.006835 -0.004150 -0.002400
6.72613 16.49920 0.97525 -0.010614 0.002085 -0.014315
8.45639 16.11525 1.30467 -0.011542 0.001281 0.017964
16.17171 15.91772 7.63928 0.000536 0.003428 0.000977
15.66553 16.69329 9.12914 0.002340 -0.002436 0.004497
14.50689 16.49664 7.80047 -0.005593 -0.004439 -0.003958
12.24017 4.41044 2.46215 0.009778 0.002730 -0.009173
13.63578 5.53363 2.34960 0.004150 0.005308 0.003555
12.64934 5.17619 0.90528 -0.010125 0.009446 -0.011079
16.93291 15.72567 16.75288 -0.000534 -0.003517 0.006694
15.26201 15.09826 16.81406 0.000435 0.001673 -0.002093
15.75032 16.50821 0.60455 0.006093 -0.001067 -0.002116
14.24991 2.03725 12.54400 -0.004879 0.002009 0.005423
13.42305 3.09240 13.71774 0.006363 -0.002742 0.003247
12.47249 1.91324 12.79199 0.002115 0.001220 -0.003583
0.92959 7.53871 4.64558 -0.001138 0.006482 0.004229
1.38374 6.07998 3.73475 -0.008815 -0.000112 0.008848
16.93608 6.82356 3.44360 -0.013005 0.005993 -0.011830
14.56814 9.91023 4.09343 -0.008237 0.002629 -0.010996
15.35927 8.36885 4.49727 -0.004015 0.002059 -0.003826
14.60962 9.34145 5.77602 0.018415 0.007556 -0.013754
11.33594 14.37798 10.22583 -0.002267 0.000601 -0.007034
10.36996 12.91715 10.06806 -0.014738 -0.000929 -0.015789
10.42226 13.75861 11.61245 0.007345 -0.003367 -0.007915
15.69224 13.91865 2.22944 -0.005006 0.002490 0.003188
16.04037 12.31114 2.89580 0.002359 -0.005075 0.009685
14.59082 12.55255 1.91429 -0.010066 -0.007130 -0.013505
13.38601 14.41649 12.67866 0.009611 -0.006200 0.007104
13.00165 16.12840 12.93360 0.011879 0.007836 0.003059
11.77087 15.03288 12.31263 -0.001917 0.003307 -0.005719
3.45715 11.65472 6.28788 -0.009443 -0.004495 -0.007418
5.22974 11.60365 6.10320 -0.008646 0.009018 0.006360
4.48864 11.45910 7.71840 0.000066 -0.004194 0.001440
9.15438 8.06155 9.39921 0.011574 0.006861 0.012343
8.07191 9.19357 8.55978 0.002787 -0.000935 0.001025
7.47253 8.22501 9.92767 0.012492 -0.004301 -0.014188
13.35265 16.44356 4.00481 0.007969 0.002909 0.000982
14.22937 17.02548 2.57767 -0.013419 -0.000982 0.005555
12.97667 0.90460 3.34731 0.004082 -0.004415 0.001994
13.67138 3.95082 6.16849 0.012493 -0.005781 -0.002930
13.67088 4.75729 4.60095 -0.006566 0.002036 -0.002519
12.88916 3.16620 4.77193 -0.011229 -0.004577 -0.005479
15.80832 6.68584 6.98198 0.001749 -0.016016 -0.024758
10.98989 6.33321 8.12216 0.006908 0.004710 -0.000128
0.65447 9.22513 8.95060 0.000880 -0.000750 0.004157
16.09077 11.86248 11.07139 0.002804 -0.014476 0.046490
10.09169 9.17589 13.38382 0.002001 0.008585 0.003185
9.08821 6.43771 16.39368 -0.004043 0.003032 0.007374
15.03096 6.92145 0.60016 0.034417 -0.021217 -0.007091
10.63278 7.71319 15.40871 -0.002764 -0.005720 -0.003629
12.00946 7.08613 14.44856 -0.015622 -0.003254 0.004767
10.85280 5.94901 15.17741 -0.001670 0.007502 0.001676
-----------------------------------------------------------------------------------
total drift: 0.067140 -0.010217 0.063583
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4803650782 eV
energy without entropy= -2279.5040090152 energy(sigma->0) = -2279.48824639
d Force = 0.2363997E-02[ 0.889E-03, 0.384E-02] d Energy = 0.2353514E-02 0.105E-04
d Force = 0.1597834E+00[ 0.159E+00, 0.161E+00] d Ewald = 0.1597830E+00 0.351E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002354 1 .order -0.002364 -0.003839 -0.000889
(g-gl).g = 0.617E-02 g.g = 0.619E-02 gl.gl = 0.859E-02
g(Force) = 0.619E-02 g(Stress)= 0.000E+00 ortho = 0.217E-04
gamma = 0.71802
trial = 0.61868
opt step = 0.80519 (harmonic = 0.80519) maximal distance =0.00234427
next E = -2279.480510 (d E = -0.00250)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.8863281E-04 (-0.2815739E-02)
number of electron 1204.0000371 magnetization
augmentation part 54.0332159 magnetization
free energy = -0.227948045457E+04 energy without entropy= -0.227950407949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5462214E-04 (-0.7048797E-04)
number of electron 1204.0000371 magnetization
augmentation part 54.0335032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
0.9622
free energy = -0.227948050919E+04 energy without entropy= -0.227950413523E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.9267664E-05 (-0.1642087E-05)
number of electron 1204.0000371 magnetization
augmentation part 54.0335032 magnetization
free energy = -0.227948049993E+04 energy without entropy= -0.227950411948E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4925 2 -89.9771 3 -90.2992 4 -88.6777 5 -89.6444
6 -88.8985 7 -90.0144 8 -89.2639 9 -89.2493 10 -88.8341
11 -89.0616 12 -88.8621 13 -89.4113 14 -88.7263 15 -88.5913
16 -89.8680 17 -89.9119 18 -90.1376 19 -91.0150 20 -89.6056
21 -88.6616 22 -89.4865 23 -89.0084 24 -88.1874 25 -90.1245
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5194.70965 -8300.28746 -4975.98541 654.19808 -1732.33643 969.47788
Hartree 13012.27413 10484.04140 12495.31477 420.24853 -1734.03542 484.82308
E(xc) -4966.91662 -4968.56258 -4965.63339 1.45681 0.60308 1.26966
Local -22770.87596-17181.89634-22393.81432 -1040.68581 3518.98488 -1380.41161
n-local -577.64987 -580.99355 -542.15583 -12.29414 -3.86919 6.39904
augment 254.65871 256.66678 245.91243 0.64250 -2.24851 -4.79855
Kinetic 19037.52609 19120.97321 18899.04598 -20.04840 -37.23642 -96.02129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.0562966 -160.4216563 -227.6788920 3.5175724 9.8619862 -19.2617795
in kB -62.2732767 -50.9546614 -72.3175481 1.1172850 3.1324584 -6.1181107
external PRESSURE = -61.8484954 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.171E+02 0.160E+02 0.273E+02 0.190E-11 0.476E-12 -.242E-12 0.171E+02 -.160E+02 -.272E+02 -.127E-01 -.589E-02 0.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64270 1.48024 17.06632 0.011549 0.001422 -0.006316
4.49272 1.47497 6.58037 0.003712 0.010724 -0.003788
16.87298 4.72195 0.64507 -0.000276 -0.002199 -0.000552
5.32216 4.12211 5.04097 -0.016173 0.006588 -0.023839
1.67936 1.81281 9.00135 0.006312 0.011737 0.008500
4.78540 1.79655 13.44504 -0.019026 0.021281 0.003579
1.61105 4.66677 10.60835 -0.012633 0.005256 -0.002884
4.59881 4.61637 11.98068 -0.009536 0.001542 -0.007226
0.26170 7.88261 17.00718 -0.000143 0.002048 0.001458
4.32872 7.12891 6.13973 0.001800 0.004348 -0.009407
1.15741 10.23285 2.22991 0.001092 0.000932 -0.002825
4.20216 9.48797 3.75113 0.001867 0.003138 -0.005218
1.46081 6.44439 7.93393 0.001912 0.009371 -0.003927
4.91852 6.83801 14.41368 -0.010359 -0.003530 0.005933
5.05037 9.97848 13.84725 -0.004261 0.007780 -0.000964
1.38398 13.25100 0.04763 0.002636 -0.005634 -0.001406
4.47354 13.77784 7.04359 -0.008480 -0.002030 0.010247
1.68361 15.88268 2.19038 -0.003238 -0.007395 -0.006721
4.12592 15.98347 4.64077 -0.008748 0.009456 0.011853
1.45750 14.59357 7.97550 -0.010892 -0.001369 0.006214
4.39403 13.02519 14.77592 -0.004354 -0.003079 0.000980
1.58100 16.18401 10.72185 -0.003536 0.015554 0.011526
4.61843 15.86537 12.36301 0.011616 0.001313 0.000839
6.87106 2.10438 15.67885 0.006357 0.000105 0.023023
9.96494 1.59514 6.51708 -0.004891 -0.012804 -0.000801
7.05014 5.23158 2.92771 -0.007692 -0.003783 0.002244
9.73557 4.05743 4.25636 0.009097 -0.006305 0.015630
7.25243 1.45381 8.41385 0.008248 0.004616 -0.001112
9.84237 2.03826 14.59528 0.008107 0.006374 0.000395
7.49573 4.33610 9.97689 -0.015239 0.003042 -0.016302
9.77827 4.37117 12.41243 -0.048478 0.062406 0.069469
7.22394 6.99779 0.31146 0.012868 -0.002958 0.002982
9.96771 7.34728 5.63425 -0.009323 -0.007298 -0.000090
6.97893 9.88486 1.99883 -0.007093 -0.014870 0.012168
9.73312 10.16961 3.86325 0.007754 0.001741 0.003128
7.63111 6.85266 7.88091 0.006622 0.008415 -0.015083
7.61083 11.17413 11.29977 -0.009378 -0.009333 -0.016798
10.24127 11.37329 12.83847 0.009855 -0.025663 -0.026797
7.14795 12.19046 16.58929 0.004335 0.001173 -0.002520
10.22737 13.24657 6.56358 0.011478 0.007585 -0.009382
7.10757 15.96756 3.31489 0.068693 -0.002109 0.023031
9.98278 15.98363 4.67325 0.000875 0.006212 -0.013281
7.45276 13.64371 8.59946 -0.002681 -0.002804 0.004849
10.19340 13.78700 14.74805 -0.019959 -0.013097 -0.003626
7.32939 16.13967 10.58576 0.000911 -0.009570 -0.005665
9.55619 16.50239 12.99220 0.008762 0.039861 -0.007808
12.29956 1.14884 16.68697 0.008811 -0.004909 0.017467
15.94808 1.31410 7.49018 -0.006485 -0.004415 0.002455
14.06677 3.25424 1.45559 -0.002653 0.008746 0.002093
15.37255 2.99118 4.61798 -0.012726 0.007831 0.001075
12.89482 1.79710 8.93066 -0.006989 0.005289 0.005129
15.41890 0.14902 15.53626 0.008850 -0.000918 -0.013841
12.99761 3.86502 11.40192 0.027667 0.005917 0.006258
15.87173 5.01680 12.22711 0.015344 0.003132 0.010740
13.22534 8.02521 16.93270 0.004061 -0.014206 -0.014451
16.98389 5.51889 5.53694 -0.018508 0.004435 -0.027283
12.13026 10.55346 1.51035 -0.003066 0.004426 -0.005510
16.78657 10.30874 5.12064 0.000774 0.004078 -0.007173
15.25748 8.16982 14.35715 -0.009129 -0.003395 0.008774
12.33302 12.14070 11.06587 -0.006472 -0.002832 -0.010514
14.89819 11.26811 12.90421 -0.006788 0.001162 0.005034
12.58882 13.57177 16.79919 0.016239 -0.013068 0.027746
16.01867 13.07531 6.76127 -0.010918 -0.006533 0.000442
11.94690 16.25991 1.98652 -0.003175 -0.019911 0.012948
14.34842 13.41687 4.27182 -0.001929 -0.005768 -0.005707
13.15873 13.25563 8.45792 -0.001806 -0.005009 -0.009301
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10.36971 12.91724 10.06782 -0.012422 -0.000374 -0.013866
10.42249 13.75859 11.61224 0.004179 -0.002588 -0.004468
15.69206 13.91857 2.22965 -0.002879 0.005591 0.000560
16.04030 12.31125 2.89602 0.003650 -0.007123 0.008967
14.59069 12.55257 1.91419 -0.008467 -0.007197 -0.012645
13.38611 14.41655 12.67874 0.009824 -0.007257 0.007345
13.00191 16.12840 12.93352 0.011182 0.009716 0.004829
11.77098 15.03297 12.31241 -0.003538 0.003075 -0.004267
3.45702 11.65463 6.28763 -0.006654 -0.003263 -0.004580
5.22957 11.60383 6.10341 -0.005434 0.007334 0.002921
4.48882 11.45903 7.71837 -0.001889 -0.003937 0.001755
9.15456 8.06166 9.39958 0.009030 0.007152 0.009507
8.07183 9.19362 8.55982 0.004204 -0.002440 0.001234
7.47273 8.22495 9.92748 0.010446 -0.004315 -0.011725
13.35298 16.44354 4.00496 0.005435 0.004498 -0.002123
14.22924 17.02547 2.57779 -0.012166 -0.000951 0.003910
12.97680 0.90468 3.34733 0.003492 -0.006675 0.001834
13.67172 3.95072 6.16833 0.010806 -0.005673 -0.000949
13.67070 4.75723 4.60098 -0.005780 0.003158 -0.003358
12.88907 3.16624 4.77180 -0.010875 -0.004776 -0.004377
15.80854 6.68580 6.98194 -0.002620 -0.024262 -0.037212
10.99002 6.33316 8.12207 0.006095 0.005546 0.001047
0.65443 9.22510 8.95076 0.002757 0.000820 0.002357
16.09064 11.86251 11.07141 0.006891 -0.021173 0.065615
10.09172 9.17573 13.38379 0.002100 0.016459 0.006311
9.08797 6.43780 16.39390 -0.002340 0.003224 0.007483
15.03092 6.92154 0.60033 0.050373 -0.032621 -0.014665
10.63265 7.71320 15.40842 -0.001303 -0.007270 -0.000994
12.00915 7.08611 14.44856 -0.014023 -0.003378 0.004508
10.85260 5.94890 15.17719 0.001203 0.012041 0.004494
-----------------------------------------------------------------------------------
total drift: 0.068919 -0.017097 0.060027
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4804999262 eV
energy without entropy= -2279.5041194785 energy(sigma->0) = -2279.48837311
d Force = 0.1428420E-03[ 0.176E-04, 0.268E-03] d Energy = 0.1348481E-03 0.799E-05
d Force = 0.4772877E-01[ 0.476E-01, 0.478E-01] d Ewald = 0.4772782E-01 0.947E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1429743E-02 (-0.1848822E-01)
number of electron 1204.0000374 magnetization
augmentation part 54.0334061 magnetization
free energy = -0.227948193894E+04 energy without entropy= -0.227950562347E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3583160E-03 (-0.4601651E-03)
number of electron 1204.0000374 magnetization
augmentation part 54.0334497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
0.9522
free energy = -0.227948229725E+04 energy without entropy= -0.227950596532E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4709043E-04 (-0.1498801E-04)
number of electron 1204.0000374 magnetization
augmentation part 54.0333975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
1.0273 1.7824
free energy = -0.227948225016E+04 energy without entropy= -0.227950590840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1591942E-04 (-0.7897429E-05)
number of electron 1204.0000374 magnetization
augmentation part 54.0333329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.0906 0.9529 0.9529
free energy = -0.227948223424E+04 energy without entropy= -0.227950588612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.7281778E-07 (-0.2034094E-05)
number of electron 1204.0000374 magnetization
augmentation part 54.0333329 magnetization
free energy = -0.227948223432E+04 energy without entropy= -0.227950588389E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4931 2 -89.9777 3 -90.2999 4 -88.6800 5 -89.6454
6 -88.8974 7 -90.0153 8 -89.2623 9 -89.2504 10 -88.8347
11 -89.0623 12 -88.8641 13 -89.4110 14 -88.7258 15 -88.5918
16 -89.8690 17 -89.9120 18 -90.1367 19 -91.0107 20 -89.6026
21 -88.6621 22 -89.4866 23 -89.0078 24 -88.1866 25 -90.1237
26 -89.0564 27 -89.2921 28 -90.0633 29 -89.0938 30 -89.1675
31 -87.6628 32 -89.1405 33 -89.3356 34 -89.1613 35 -90.0071
36 -88.8493 37 -88.5437 38 -89.2823 39 -87.9855 40 -90.6581
41 -91.3793 42 -90.9556 43 -90.1195 44 -88.9854 45 -89.8600
46 -89.1770 47 -90.1134 48 -88.5447 49 -90.4919 50 -89.1377
51 -88.8799 52 -89.3142 53 -88.5522 54 -89.3722 55 -89.4643
56 -89.2668 57 -89.2462 58 -88.9799 59 -89.0379 60 -89.4010
61 -89.4634 62 -89.4775 63 -89.7214 64 -89.7924 65 -88.0715
66 -90.4192 67 -90.2079 68 -89.2892 69 -89.8238 70 -54.0388
71 -54.2548 72 -52.8443 73 -53.4325 74 -52.8678 75 -53.3199
76 -53.0797 77 -53.0795 78 -54.7527 79 -52.7246 80 -52.9702
81 -53.3601 82 -53.2349 83 -52.9028 84 -52.8304 85 -53.0966
86 -53.2008 87 -52.2480 88 -52.4791 89 -53.6618 90 -53.0843
91 -52.7992 92 -53.3769 93 -51.8784 94 -53.3707 95 -54.1985
96 -52.8648 97 -53.4087 98 -53.1011 99 -53.3647 100 -53.2716
101 -54.3857 102 -53.1377 103 -53.0892 104 -53.1397 105 -53.3671
106 -53.3447 107 -52.5693 108 -52.8819 109 -52.7233 110 -52.5301
111 -53.1309 112 -52.4180 113 -51.6060 114 -54.5382 115 -52.8278
116 -53.7448 117 -53.1741 118 -52.6488 119 -53.3518 120 -52.8705
121 -52.7891 122 -53.1606 123 -52.6514 124 -53.1179 125 -52.6264
126 -53.6030 127 -53.3827 128 -54.0530 129 -75.3057 130 -75.0442
131 -75.2999 132 -75.4293 133 -75.0644 134 -75.3774 135 -74.9171
136 -75.2263 137 -75.7038 138 -76.5106 139 -75.1847 140 -74.9361
141 -75.5654 142 -75.5555 143 -74.6264 144 -75.6821 145 -75.9777
146 -75.6576 147 -75.9784 148 -77.2883 149 -76.0996 150 -75.5400
151 -75.5226 152 -75.3291 153 -75.1258 154 -75.2110 155 -75.5490
156 -75.5419 157 -75.2862 158 -75.6321 159 -75.5735 160 -75.4303
161 -74.3760 162 -75.1615 163 -71.5168 164 -74.4218 165 -74.9864
166 -74.9891 167 -75.3276 168 -74.8447 169 -75.3958 170 -75.0165
171 -75.2481 172 -74.8978 173 -75.2591 174 -74.9240 175 -75.1515
176 -75.1286 177 -74.6701 178 -73.5175 179 -76.0577 180 -76.0025
181 -76.1035 182 -77.2546 183 -75.6424 184 -75.5371 185 -75.1877
186 -75.4022 187 -75.0788 188 -75.3757 189 -74.1957 190 -75.8373
191 -76.5009 192 -75.7137 193 -74.8894 194 -75.4996 195 -75.0242
196 -75.3988 197 -75.4712 198 -75.4166 199 -75.4979 200 -75.3637
201 -75.2639 202 -75.1184 203 -75.4805 204 -75.4085 205 -75.4357
206 -75.3565 207 -75.1649 208 -75.6299 209 -75.5935 210 -75.3859
211 -75.4287 212 -75.5161 213 -75.3738 214 -75.3349 215 -75.5238
216 -75.1677 217 -36.7740 218 -35.8181 219 -35.1573 220 -36.9817
221 -35.7624 222 -37.0762 223 -35.1563 224 -35.0508 225 -35.4534
226 -34.9161 227 -34.0061 228 -35.2790 229 -37.6221 230 -35.2352
231 -35.4302 232 -35.4197 233 -36.6481 234 -36.6393 235 -35.6101
236 -36.0051 237 -35.4131 238 -37.6625 239 -37.9876 240 -36.9268
241 -37.1776 242 -36.7193 243 -37.0835 244 -37.0188 245 -37.0356
246 -36.5776 247 -36.8010 248 -37.2219 249 -37.0888 250 -36.5689
251 -36.8892 252 -36.9077 253 -37.0843 254 -36.1910 255 -36.1424
256 -36.8696 257 -37.0022 258 -36.4597 259 -37.1324 260 -36.0720
261 -37.3360 262 -38.0762 263 -36.8599 264 -37.2414 265 -36.9821
266 -37.1078 267 -37.1606 268 -37.0150 269 -36.8361 270 -37.2122
271 -37.2972 272 -36.9478 273 -37.7394 274 -37.9436 275 -36.9753
276 -37.1881 277 -36.8325 278 -37.2262 279 -36.9549 280 -37.0555
281 -36.4990 282 -36.6096 283 -37.2367 284 -37.0829 285 -36.7444
286 -36.8106 287 -36.8250 288 -37.1076 289 -36.1690 290 -36.6190
291 -36.8836 292 -37.0036 293 -36.3663 294 -37.0607 295 -36.1017
296 -37.3989 297 -38.2274 298 -36.9064 299 -37.1112 300 -36.9205
301 -37.1171 302 -37.2711 303 -37.0169 304 -36.9977 305 -37.1728
306 -37.4112 307 -37.1631 308 -36.5725 309 -36.5492 310 -36.6660
311 -36.7751 312 -36.7170 313 -36.7980 314 -36.5951 315 -36.6092
316 -36.6556 317 -36.3211 318 -36.1860 319 -36.5038 320 -37.0522
321 -36.9591 322 -37.1364 323 -36.3385 324 -36.4453 325 -36.4152
326 -35.5598 327 -35.5468 328 -35.5330 329 -37.7028 330 -38.0753
331 -38.0413 332 -36.8506 333 -36.7055 334 -36.8252 335 -37.5726
336 -37.4388 337 -37.1818 338 -37.1291 339 -37.1299 340 -37.2946
341 -36.4910 342 -36.5778 343 -36.4517 344 -37.1613 345 -37.2145
346 -37.2424 347 -36.6504 348 -36.6715 349 -36.6312 350 -36.6901
351 -36.5989 352 -36.5478 353 -37.0077 354 -36.9478 355 -36.9212
356 -36.5374 357 -36.6346 358 -36.4914 359 -36.8451 360 -36.8674
361 -37.0043 362 -36.4302 363 -36.5229 364 -36.5055 365 -37.3977
366 -37.6030 367 -37.5289 368 -37.1322 369 -37.1969 370 -37.3142
371 -39.1908 372 -36.6991 373 -37.0113 374 -39.7496 375 -39.5636
376 -38.9402 377 -39.7438 378 -36.3248 379 -36.4827 380 -36.1799
E-fermi : 0.8074 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5196.09611 -8299.84948 -4975.51625 653.69397 -1731.65973 971.14700
Hartree 13011.83041 10484.06723 12495.37615 419.96451 -1733.80522 486.25042
E(xc) -4966.91428 -4968.56373 -4965.63419 1.45824 0.60131 1.28814
Local -22769.20127-17182.33916-22394.24251 -1039.89960 3518.09457 -1383.46134
n-local -577.67174 -580.93938 -542.14104 -12.32453 -3.81828 6.41134
augment 254.66429 256.66371 245.90778 0.64221 -2.24959 -4.80674
Kinetic 19037.51290 19120.94199 18899.03973 -20.07184 -37.23632 -97.10462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.2389241 -160.3819455 -227.5734504 3.4629596 9.9267478 -20.2758011
in kB -62.3312846 -50.9420480 -72.2840567 1.0999384 3.1530286 -6.4401939
external PRESSURE = -61.8524631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.169E+02 0.161E+02 0.272E+02 0.597E-12 -.109E-11 -.778E-12 0.170E+02 -.161E+02 -.271E+02 -.122E-01 -.930E-02 -.614E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64257 1.48058 17.06625 0.010906 -0.000774 -0.003380
4.49272 1.47512 6.58013 -0.002047 0.002449 -0.003299
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11.76951 5.74342 12.42726 0.009347 0.003809 0.002309
8.87358 3.09836 16.60893 0.014262 0.004901 -0.003246
9.61033 10.85770 6.30003 -0.002265 -0.005213 -0.004175
5.27713 6.97235 8.31492 0.010382 -0.002694 0.000561
7.25902 7.30231 15.07474 -0.001053 -0.004015 0.001380
6.01025 12.82175 10.25994 0.001228 0.008887 -0.011320
8.25150 12.70074 14.56774 -0.002320 -0.000686 -0.005384
15.11130 0.65330 5.29581 -0.003104 0.002452 -0.006074
16.30804 2.77646 2.34111 -0.000889 0.000574 0.013899
15.10540 2.46631 9.39177 0.010801 0.003296 0.008938
11.58137 3.12267 7.40406 0.002062 -0.002653 -0.002457
12.09222 0.48447 10.74339 -0.000847 0.002326 -0.002423
14.32666 5.97526 13.72598 0.001213 -0.006044 -0.003176
13.18100 16.49064 15.31802 -0.005309 -0.003957 -0.008962
15.00695 9.02133 12.04950 -0.001458 -0.003715 -0.000571
10.81363 12.38116 0.50332 0.001265 0.003380 -0.000250
16.46483 14.55696 4.82200 0.004247 -0.002325 0.003887
13.71794 14.84804 1.42899 0.000438 0.006150 0.009995
0.18075 14.69769 14.29472 -0.001749 -0.006821 0.007691
6.48062 4.19537 7.18420 0.001897 -0.000682 0.005734
7.37124 3.24151 6.00056 0.000797 0.001881 0.000524
7.48284 5.00396 5.97003 -0.000423 -0.001855 -0.001378
3.54401 3.12809 15.10111 0.005412 0.003694 -0.004166
2.45647 2.02515 14.21407 0.005539 -0.001287 0.001058
3.50167 1.39867 15.51110 0.005807 -0.006070 -0.003459
3.31064 7.04997 16.28630 0.000902 0.011429 -0.003886
2.47804 6.45145 14.81838 0.001293 0.003649 -0.003685
3.52881 5.37000 15.77365 0.000482 -0.002534 -0.004633
5.13084 8.91266 16.17542 0.001922 0.000202 -0.000965
4.88584 10.66144 16.35565 0.000106 -0.000216 -0.002790
3.59654 9.63696 15.66988 0.006355 0.000980 -0.006086
0.37684 16.21590 6.39205 -0.001502 0.005080 0.000695
2.05837 16.65623 6.74663 -0.002653 -0.003181 0.003838
1.68798 15.29366 5.66268 0.001172 -0.003750 -0.002476
6.22565 7.42259 3.53700 0.004352 -0.008182 0.001868
7.07673 6.73664 4.93145 -0.005000 -0.002176 0.001661
7.98010 7.40493 3.56297 0.002454 -0.000458 -0.003933
6.93483 9.68731 16.13012 -0.003360 -0.012492 0.008813
7.73821 10.50813 14.76155 0.008553 0.004642 -0.002667
8.60119 10.19646 16.26194 0.002151 0.002594 -0.000750
7.23558 14.79269 1.19252 -0.005689 -0.000536 -0.000490
6.72545 16.49921 0.97418 -0.004319 -0.002105 -0.005889
8.45538 16.11526 1.30631 0.000270 0.004516 0.009070
16.17161 15.91810 7.63959 0.007487 -0.004352 -0.005131
15.66618 16.69313 9.12924 -0.003659 -0.002446 0.002118
14.50662 16.49630 7.79983 0.004880 -0.001153 0.002905
12.24059 4.41047 2.46157 -0.003903 -0.002326 0.003266
13.63614 5.53375 2.35000 -0.004731 -0.003999 -0.005395
12.64853 5.17642 0.90493 0.000253 0.004048 0.003074
16.93302 15.72535 16.75382 0.001773 -0.004126 0.001125
15.26206 15.09826 16.81374 0.000543 0.003467 -0.000031
15.75113 16.50819 0.60441 0.000656 0.000131 0.000746
14.24989 2.03706 12.54469 0.000521 -0.000358 0.000130
13.42389 3.09214 13.71803 0.000897 -0.003668 -0.002040
12.47265 1.91323 12.79141 0.003704 0.004410 -0.000236
0.92969 7.53869 4.64590 -0.005817 0.002752 0.001570
1.38290 6.07998 3.73583 0.006598 -0.008183 -0.003657
16.93546 6.82378 3.44285 0.003084 0.001514 0.006254
14.56736 9.91021 4.09272 0.006019 -0.004051 0.002816
15.35879 8.36885 4.49717 -0.001044 -0.001776 -0.006263
14.61097 9.34187 5.77531 0.003023 0.006245 0.005414
11.33556 14.37799 10.22562 0.001741 0.006387 -0.011529
10.36893 12.91743 10.06707 -0.000859 0.006416 -0.002359
10.42307 13.75848 11.61172 -0.006296 0.001394 0.008601
15.69161 13.91852 2.23010 0.001135 0.011424 -0.003779
16.04021 12.31135 2.89666 -0.001649 -0.003864 0.005579
14.59025 12.55247 1.91372 0.002497 -0.001329 -0.000513
13.38651 14.41652 12.67905 0.004602 -0.002057 0.003320
13.00267 16.12857 12.93344 0.007765 0.006533 0.001765
11.77117 15.03323 12.31187 -0.000218 0.003965 -0.001220
3.45662 11.65439 6.28701 0.006365 0.001788 0.004606
5.22910 11.60433 6.10392 0.008188 0.000996 -0.009347
4.48918 11.45880 7.71833 -0.005828 -0.001967 -0.000958
9.15511 8.06203 9.40056 -0.000224 0.008196 0.002477
8.07174 9.19368 8.55991 0.006633 -0.002991 0.001815
7.47335 8.22475 9.92686 -0.004179 -0.003381 0.007159
13.35379 16.44359 4.00524 0.001889 0.005559 -0.003732
14.22874 17.02543 2.57814 0.004064 -0.000349 -0.005605
12.97713 0.90472 3.34742 0.001736 -0.005455 0.003031
13.67267 3.95041 6.16797 0.007024 -0.005673 0.001837
13.67022 4.75717 4.60098 -0.003552 0.003820 -0.004111
12.88867 3.16622 4.77143 -0.003697 -0.001735 0.000219
15.80896 6.68527 6.98116 -0.000175 -0.008025 -0.015323
10.99039 6.33316 8.12192 -0.001504 0.000626 0.008176
0.65440 9.22504 8.95116 0.007567 0.005565 -0.002190
16.09047 11.86219 11.07264 -0.002076 -0.001053 0.006014
10.09182 9.17570 13.38384 0.001876 -0.000148 -0.001906
9.08740 6.43807 16.39449 -0.000876 0.007852 0.015320
15.03175 6.92112 0.60044 0.013602 -0.005970 0.002034
10.63233 7.71310 15.40776 -0.001071 -0.007187 0.003898
12.00823 7.08602 14.44863 -0.001895 -0.001791 -0.008146
10.85218 5.94888 15.17681 0.001877 0.008904 0.007996
-----------------------------------------------------------------------------------
total drift: 0.063263 -0.014730 0.067739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4822343159 eV
energy without entropy= -2279.5058838906 energy(sigma->0) = -2279.49011751
d Force = 0.1728247E-02[ 0.887E-03, 0.257E-02] d Energy = 0.1734390E-02-0.614E-05
d Force = 0.4793448E+00[ 0.477E+00, 0.481E+00] d Ewald = 0.4793446E+00 0.224E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001734 1 .order -0.001728 -0.002569 -0.000887
(g-gl).g = 0.652E-02 g.g = 0.663E-02 gl.gl = 0.619E-02
g(Force) = 0.663E-02 g(Stress)= 0.000E+00 ortho = 0.945E-04
gamma = 1.05348
trial = 0.38175
opt step = 0.58304 (harmonic = 0.58304) maximal distance =0.00255392
next E = -2279.482462 (d E = -0.00196)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1503504E-03 (-0.5156260E-02)
number of electron 1204.0000375 magnetization
augmentation part 54.0333967 magnetization
free energy = -0.227948238459E+04 energy without entropy= -0.227950607548E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1036979E-03 (-0.1306479E-03)
number of electron 1204.0000375 magnetization
augmentation part 54.0333888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
0.9682
free energy = -0.227948248829E+04 energy without entropy= -0.227950617024E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1364190E-04 (-0.3610184E-05)
number of electron 1204.0000375 magnetization
augmentation part 54.0333521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
1.0051 1.9695
free energy = -0.227948247465E+04 energy without entropy= -0.227950615083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4888527E-05 (-0.2645621E-05)
number of electron 1204.0000375 magnetization
augmentation part 54.0333521 magnetization
free energy = -0.227948246976E+04 energy without entropy= -0.227950614219E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4934 2 -89.9776 3 -90.3006 4 -88.6812 5 -89.6457
6 -88.8966 7 -90.0160 8 -89.2615 9 -89.2513 10 -88.8351
11 -89.0629 12 -88.8653 13 -89.4108 14 -88.7257 15 -88.5921
16 -89.8695 17 -89.9116 18 -90.1359 19 -91.0077 20 -89.6006
21 -88.6621 22 -89.4863 23 -89.0071 24 -88.1862 25 -90.1237
26 -89.0563 27 -89.2931 28 -90.0623 29 -89.0920 30 -89.1668
31 -87.6571 32 -89.1402 33 -89.3366 34 -89.1619 35 -90.0080
36 -88.8502 37 -88.5444 38 -89.2831 39 -87.9864 40 -90.6585
41 -91.3793 42 -90.9593 43 -90.1197 44 -88.9832 45 -89.8589
46 -89.1752 47 -90.1122 48 -88.5436 49 -90.4931 50 -89.1376
51 -88.8786 52 -89.3140 53 -88.5496 54 -89.3731 55 -89.4632
56 -89.2674 57 -89.2470 58 -88.9800 59 -89.0389 60 -89.4023
61 -89.4638 62 -89.4775 63 -89.7222 64 -89.7945 65 -88.0715
66 -90.4204 67 -90.2081 68 -89.2878 69 -89.8252 70 -54.0381
71 -54.2558 72 -52.8450 73 -53.4329 74 -52.8680 75 -53.3205
76 -53.0802 77 -53.0803 78 -54.7527 79 -52.7247 80 -52.9712
81 -53.3604 82 -53.2355 83 -52.9026 84 -52.8295 85 -53.0968
86 -53.2018 87 -52.2446 88 -52.4792 89 -53.6619 90 -53.0845
91 -52.7994 92 -53.3772 93 -51.8771 94 -53.3701 95 -54.1985
96 -52.8642 97 -53.4081 98 -53.1000 99 -53.3656 100 -53.2711
101 -54.3849 102 -53.1380 103 -53.0898 104 -53.1391 105 -53.3683
106 -53.3453 107 -52.5694 108 -52.8821 109 -52.7241 110 -52.5309
111 -53.1296 112 -52.4182 113 -51.6073 114 -54.5386 115 -52.8273
116 -53.7461 117 -53.1739 118 -52.6475 119 -53.3527 120 -52.8702
121 -52.7892 122 -53.1612 123 -52.6509 124 -53.1180 125 -52.6265
126 -53.6036 127 -53.3830 128 -54.0528 129 -75.3060 130 -75.0449
131 -75.2995 132 -75.4294 133 -75.0637 134 -75.3780 135 -74.9163
136 -75.2265 137 -75.7040 138 -76.5116 139 -75.1858 140 -74.9361
141 -75.5652 142 -75.5554 143 -74.6263 144 -75.6822 145 -75.9758
146 -75.6576 147 -75.9769 148 -77.2854 149 -76.0980 150 -75.5385
151 -75.5223 152 -75.3280 153 -75.1247 154 -75.2097 155 -75.5493
156 -75.5423 157 -75.2864 158 -75.6309 159 -75.5736 160 -75.4290
161 -74.3719 162 -75.1612 163 -71.5176 164 -74.4173 165 -74.9854
166 -74.9886 167 -75.3285 168 -74.8449 169 -75.3960 170 -75.0175
171 -75.2490 172 -74.8981 173 -75.2596 174 -74.9225 175 -75.1527
176 -75.1294 177 -74.6707 178 -73.5186 179 -76.0594 180 -76.0044
181 -76.1063 182 -77.2576 183 -75.6421 184 -75.5375 185 -75.1856
186 -75.4021 187 -75.0775 188 -75.3748 189 -74.1970 190 -75.8377
191 -76.5008 192 -75.7144 193 -74.8875 194 -75.5000 195 -75.0238
196 -75.3977 197 -75.4713 198 -75.4161 199 -75.4984 200 -75.3636
201 -75.2643 202 -75.1183 203 -75.4808 204 -75.4070 205 -75.4364
206 -75.3564 207 -75.1648 208 -75.6306 209 -75.5944 210 -75.3867
211 -75.4286 212 -75.5167 213 -75.3743 214 -75.3348 215 -75.5235
216 -75.1664 217 -36.7750 218 -35.8186 219 -35.1583 220 -36.9811
221 -35.7631 222 -37.0761 223 -35.1573 224 -35.0508 225 -35.4536
226 -34.9172 227 -34.0071 228 -35.2776 229 -37.6231 230 -35.2366
231 -35.4307 232 -35.4208 233 -36.6465 234 -36.6403 235 -35.6108
236 -36.0038 237 -35.4139 238 -37.6635 239 -37.9864 240 -36.9291
241 -37.1768 242 -36.7193 243 -37.0824 244 -37.0199 245 -37.0350
246 -36.5778 247 -36.8005 248 -37.2249 249 -37.0909 250 -36.5670
251 -36.8893 252 -36.9083 253 -37.0863 254 -36.1871 255 -36.1422
256 -36.8690 257 -37.0021 258 -36.4594 259 -37.1311 260 -36.0698
261 -37.3373 262 -38.0765 263 -36.8594 264 -37.2431 265 -36.9785
266 -37.1070 267 -37.1585 268 -37.0146 269 -36.8353 270 -37.2132
271 -37.2992 272 -36.9495 273 -37.7387 274 -37.9451 275 -36.9734
276 -37.1861 277 -36.8302 278 -37.2285 279 -36.9575 280 -37.0545
281 -36.4991 282 -36.6103 283 -37.2369 284 -37.0814 285 -36.7454
286 -36.8113 287 -36.8234 288 -37.1067 289 -36.1654 290 -36.6176
291 -36.8856 292 -37.0055 293 -36.3682 294 -37.0627 295 -36.0980
296 -37.3974 297 -38.2292 298 -36.9042 299 -37.1101 300 -36.9211
301 -37.1185 302 -37.2691 303 -37.0179 304 -36.9991 305 -37.1747
306 -37.4112 307 -37.1618 308 -36.5738 309 -36.5496 310 -36.6667
311 -36.7752 312 -36.7153 313 -36.7980 314 -36.5962 315 -36.6079
316 -36.6563 317 -36.3213 318 -36.1866 319 -36.5051 320 -37.0505
321 -36.9572 322 -37.1364 323 -36.3376 324 -36.4459 325 -36.4163
326 -35.5609 327 -35.5482 328 -35.5323 329 -37.7028 330 -38.0750
331 -38.0432 332 -36.8507 333 -36.7047 334 -36.8236 335 -37.5757
336 -37.4385 337 -37.1806 338 -37.1292 339 -37.1299 340 -37.2948
341 -36.4905 342 -36.5760 343 -36.4498 344 -37.1615 345 -37.2172
346 -37.2408 347 -36.6484 348 -36.6719 349 -36.6336 350 -36.6907
351 -36.5967 352 -36.5496 353 -37.0091 354 -36.9475 355 -36.9199
356 -36.5359 357 -36.6333 358 -36.4902 359 -36.8435 360 -36.8697
361 -37.0041 362 -36.4291 363 -36.5231 364 -36.5085 365 -37.3982
366 -37.6057 367 -37.5300 368 -37.1330 369 -37.1975 370 -37.3138
371 -39.1953 372 -36.6999 373 -37.0123 374 -39.7565 375 -39.5666
376 -38.9398 377 -39.7370 378 -36.3252 379 -36.4850 380 -36.1804
E-fermi : 0.8052 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6518 2.00000
2 -21.2145 2.00000
3 -20.6616 2.00000
4 -20.5263 2.00000
5 -20.5025 2.00000
6 -20.4037 2.00000
7 -20.3413 2.00000
8 -20.2657 2.00000
9 -20.2464 2.00000
10 -20.2134 2.00000
11 -20.1909 2.00000
12 -20.1613 2.00000
13 -20.1464 2.00000
14 -20.1044 2.00000
15 -20.1032 2.00000
16 -20.0763 2.00000
17 -20.0204 2.00000
18 -19.9233 2.00000
19 -19.8766 2.00000
20 -19.8327 2.00000
21 -19.8057 2.00000
22 -19.7792 2.00000
23 -19.7412 2.00000
24 -19.7235 2.00000
25 -19.6995 2.00000
26 -19.6800 2.00000
27 -19.6606 2.00000
28 -19.6426 2.00000
29 -19.6276 2.00000
30 -19.6150 2.00000
31 -19.5854 2.00000
32 -19.5661 2.00000
33 -19.5155 2.00000
34 -19.4849 2.00000
35 -19.4711 2.00000
36 -19.4453 2.00000
37 -19.4240 2.00000
38 -19.4024 2.00000
39 -19.3542 2.00000
40 -19.3311 2.00000
41 -19.3082 2.00000
42 -19.3013 2.00000
43 -19.2880 2.00000
44 -19.2796 2.00000
45 -19.2330 2.00000
46 -19.2293 2.00000
47 -19.1978 2.00000
48 -19.1920 2.00000
49 -19.1798 2.00000
50 -19.1469 2.00000
51 -19.1299 2.00000
52 -19.1279 2.00000
53 -19.1089 2.00000
54 -19.0867 2.00000
55 -19.0676 2.00000
56 -19.0495 2.00000
57 -19.0342 2.00000
58 -19.0223 2.00000
59 -19.0098 2.00000
60 -18.9848 2.00000
61 -18.9677 2.00000
62 -18.9530 2.00000
63 -18.9477 2.00000
64 -18.9419 2.00000
65 -18.9076 2.00000
66 -18.8661 2.00000
67 -18.8607 2.00000
68 -18.8525 2.00000
69 -18.8519 2.00000
70 -18.7968 2.00000
71 -18.7939 2.00000
72 -18.7808 2.00000
73 -18.7728 2.00000
74 -18.7319 2.00000
75 -18.7016 2.00000
76 -18.6633 2.00000
77 -18.6432 2.00000
78 -18.6284 2.00000
79 -18.6114 2.00000
80 -18.5805 2.00000
81 -18.4888 2.00000
82 -18.3641 2.00000
83 -18.3386 2.00000
84 -18.2909 2.00000
85 -18.0790 2.00000
86 -17.9602 2.00000
87 -17.1721 2.00000
88 -15.1335 2.00000
89 -13.6239 2.00000
90 -13.5619 2.00000
91 -13.2367 2.00000
92 -13.0540 2.00000
93 -12.9518 2.00000
94 -12.8531 2.00000
95 -12.7748 2.00000
96 -12.7425 2.00000
97 -12.7372 2.00000
98 -12.6760 2.00000
99 -12.6275 2.00000
100 -12.5671 2.00000
101 -12.5256 2.00000
102 -12.4877 2.00000
103 -12.4639 2.00000
104 -12.4230 2.00000
105 -12.4019 2.00000
106 -12.3727 2.00000
107 -12.3433 2.00000
108 -12.3128 2.00000
109 -12.2892 2.00000
110 -12.2713 2.00000
111 -12.2311 2.00000
112 -12.2234 2.00000
113 -12.1983 2.00000
114 -12.1481 2.00000
115 -12.1402 2.00000
116 -12.1077 2.00000
117 -12.1063 2.00000
118 -12.0655 2.00000
119 -12.0481 2.00000
120 -11.9975 2.00000
121 -11.9829 2.00000
122 -11.9470 2.00000
123 -11.9177 2.00000
124 -11.9148 2.00000
125 -11.8873 2.00000
126 -11.8679 2.00000
127 -11.8435 2.00000
128 -11.8308 2.00000
129 -11.8265 2.00000
130 -11.7843 2.00000
131 -11.7598 2.00000
132 -11.7311 2.00000
133 -11.7215 2.00000
134 -11.6815 2.00000
135 -11.6188 2.00000
136 -11.6034 2.00000
137 -11.5917 2.00000
138 -11.5768 2.00000
139 -11.5202 2.00000
140 -11.5119 2.00000
141 -11.4417 2.00000
142 -11.4119 2.00000
143 -11.3942 2.00000
144 -11.3281 2.00000
145 -11.1690 2.00000
146 -11.0499 2.00000
147 -11.0470 2.00000
148 -10.6338 2.00000
149 -10.4879 2.00000
150 -10.3850 2.00000
151 -10.1447 2.00000
152 -10.0971 2.00000
153 -10.0625 2.00000
154 -9.8807 2.00000
155 -9.8303 2.00000
156 -9.8147 2.00000
157 -9.7755 2.00000
158 -9.6490 2.00000
159 -9.5947 2.00000
160 -9.4870 2.00000
161 -9.4729 2.00000
162 -9.3985 2.00000
163 -9.3779 2.00000
164 -9.3370 2.00000
165 -9.3041 2.00000
166 -9.1963 2.00000
167 -9.1816 2.00000
168 -9.1607 2.00000
169 -9.0767 2.00000
170 -8.9856 2.00000
171 -8.9691 2.00000
172 -8.9200 2.00000
173 -8.8792 2.00000
174 -8.8333 2.00000
175 -8.8016 2.00000
176 -8.7313 2.00000
177 -8.6939 2.00000
178 -8.6468 2.00000
179 -8.5848 2.00000
180 -8.4484 2.00000
181 -8.3994 2.00000
182 -8.3275 2.00000
183 -8.2766 2.00000
184 -8.2157 2.00000
185 -8.1868 2.00000
186 -8.1673 2.00000
187 -8.0954 2.00000
188 -8.0786 2.00000
189 -8.0280 2.00000
190 -7.9781 2.00000
191 -7.9598 2.00000
192 -7.9127 2.00000
193 -7.8372 2.00000
194 -7.7791 2.00000
195 -7.7376 2.00000
196 -7.6985 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5196.82675 -8299.61704 -4975.26926 653.42808 -1731.30277 972.02721
Hartree 13011.57305 10484.09169 12495.41025 419.81245 -1733.67018 486.99688
E(xc) -4966.91283 -4968.56412 -4965.63432 1.45893 0.60043 1.29832
Local -22768.28887-17182.58142-22394.46434 -1039.48100 3517.61063 -1385.06769
n-local -577.68309 -580.90768 -542.12311 -12.34255 -3.79644 6.42292
augment 254.66810 256.66291 245.90633 0.64206 -2.25015 -4.81110
Kinetic 19037.50981 19120.92737 18899.04258 -20.08467 -37.23790 -97.67358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.3237084 -160.3514055 -227.4949934 3.4332972 9.9536285 -20.8070589
in kB -62.3582146 -50.9323476 -72.2591364 1.0905167 3.1615667 -6.6089371
external PRESSURE = -61.8498996 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+03 -.239E+02 -.339E+02 0.133E+03 0.231E+02 0.289E+02 -.453E+01 0.857E+00 0.505E+01 -.329E-03 0.596E-03 -.264E-03
0.740E+02 0.492E+01 0.113E+02 -.752E+02 -.712E+00 -.104E+02 0.113E+01 -.421E+01 -.897E+00 0.580E-03 0.110E-02 -.330E-03
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0.631E+02 -.202E+02 0.541E+02 -.598E+02 0.245E+02 -.492E+02 -.332E+01 -.422E+01 -.490E+01 0.171E-03 0.376E-03 -.849E-03
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0.343E+02 -.361E+01 -.303E+01 -.400E+02 0.234E+01 0.330E+01 0.562E+01 0.127E+01 -.274E+00 0.756E-04 -.412E-03 -.215E-03
0.426E+02 0.300E+02 0.159E+02 -.474E+02 -.316E+02 -.182E+02 0.474E+01 0.157E+01 0.229E+01 0.131E-03 -.330E-03 -.113E-03
-.348E+02 0.280E+02 0.280E+02 0.389E+02 -.298E+02 -.312E+02 -.407E+01 0.182E+01 0.321E+01 0.287E-03 -.246E-03 -.796E-04
0.585E+01 0.473E+02 -.480E+02 -.549E+01 -.498E+02 0.528E+02 -.361E+00 0.248E+01 -.472E+01 0.258E-03 -.225E-03 0.848E-05
-.534E+02 -.847E+01 -.299E+02 0.584E+02 0.779E+01 0.317E+02 -.505E+01 0.683E+00 -.180E+01 -.376E-03 0.383E-03 -.148E-03
0.367E+01 -.534E+02 0.142E+02 -.387E+01 0.582E+02 -.165E+02 0.207E+00 -.485E+01 0.231E+01 -.944E-04 0.534E-04 0.953E-05
0.299E+02 -.138E+02 -.450E+02 -.331E+02 0.139E+02 0.494E+02 0.315E+01 -.116E+00 -.440E+01 -.115E-03 0.271E-03 -.784E-04
-.159E+02 0.203E+02 -.435E+02 0.164E+02 -.232E+02 0.481E+02 -.518E+00 0.290E+01 -.460E+01 -.282E-03 0.641E-04 -.188E-03
-.527E+02 0.301E+01 0.976E+01 0.575E+02 -.308E+01 -.122E+02 -.479E+01 0.688E-01 0.243E+01 -.292E-03 0.247E-04 0.232E-03
0.903E+01 -.455E+02 -.187E+02 -.104E+02 0.505E+02 0.201E+02 0.138E+01 -.500E+01 -.135E+01 -.101E-03 -.150E-03 0.476E-04
0.107E+02 -.223E+02 -.429E+02 -.111E+02 0.232E+02 0.484E+02 0.382E+00 -.948E+00 -.541E+01 0.534E-04 0.321E-04 -.461E-03
0.102E+02 -.533E+02 0.196E+02 -.106E+02 0.582E+02 -.219E+02 0.403E+00 -.491E+01 0.231E+01 0.673E-04 -.141E-03 -.154E-03
0.345E+02 0.184E+02 0.168E+02 -.387E+02 -.213E+02 -.183E+02 0.424E+01 0.292E+01 0.150E+01 0.427E-04 -.161E-04 -.245E-03
0.233E+02 -.576E+02 -.647E+02 -.218E+02 0.620E+02 0.711E+02 -.148E+01 -.445E+01 -.639E+01 0.904E-04 -.143E-03 -.357E-03
0.801E+01 0.238E+02 -.406E+02 -.118E+02 -.271E+02 0.430E+02 0.378E+01 0.334E+01 -.237E+01 0.114E-04 0.237E-03 -.530E-03
-.337E+02 -.597E+02 -.104E+02 0.372E+02 0.640E+02 0.926E+01 -.342E+01 -.430E+01 0.113E+01 0.302E-04 -.187E-03 -.168E-03
-.223E+02 -.242E+01 0.910E+02 0.211E+02 0.509E+01 -.988E+02 0.116E+01 -.266E+01 0.779E+01 -.151E-03 0.109E-04 -.462E-04
0.234E+01 0.102E+03 0.406E+02 -.249E+01 -.110E+03 -.439E+02 0.154E+00 0.761E+01 0.333E+01 -.145E-03 0.293E-03 0.376E-04
-.290E+02 0.482E+02 0.640E+02 0.315E+02 -.522E+02 -.707E+02 -.256E+01 0.406E+01 0.671E+01 -.280E-03 0.502E-03 0.634E-03
-.572E+02 0.481E+02 0.109E+02 0.634E+02 -.525E+02 -.135E+02 -.619E+01 0.441E+01 0.262E+01 0.852E-04 -.899E-05 0.118E-03
0.372E+02 -.317E+02 0.121E+02 -.411E+02 0.358E+02 -.117E+02 0.387E+01 -.414E+01 -.371E+00 -.164E-03 0.291E-03 0.371E-04
-.207E+02 -.292E+01 0.601E+02 0.238E+02 0.382E+01 -.646E+02 -.310E+01 -.899E+00 0.448E+01 0.869E-04 0.366E-03 0.153E-03
0.187E+02 0.427E+02 0.990E+01 -.215E+02 -.476E+02 -.109E+02 0.282E+01 0.497E+01 0.104E+01 -.161E-04 0.326E-03 0.249E-03
-----------------------------------------------------------------------------------------------
-.168E+02 0.162E+02 0.271E+02 -.995E-13 0.310E-11 0.108E-11 0.169E+02 -.162E+02 -.270E+02 -.113E-01 -.952E-02 -.350E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64250 1.48077 17.06622 0.010482 -0.002219 -0.001612
4.49271 1.47520 6.58001 -0.005193 -0.002491 -0.003227
16.87291 4.72176 0.64522 0.000493 -0.002232 0.000997
5.32145 4.12236 5.04055 -0.001470 -0.000245 -0.005782
1.67940 1.81306 9.00164 0.000455 0.005105 -0.003965
4.78505 1.79681 13.44492 0.005758 0.004439 -0.006061
1.61107 4.66698 10.60859 -0.002321 0.001681 0.002618
4.59880 4.61664 11.98061 0.001285 -0.003675 0.001650
0.26191 7.88250 17.00767 0.000170 0.000687 -0.000118
4.32839 7.12896 6.13950 0.005441 -0.004024 0.002189
1.15726 10.23273 2.23002 -0.002150 0.005454 0.003326
4.20229 9.48779 3.75121 0.010768 0.002827 -0.008035
1.46090 6.44467 7.93400 0.006914 -0.004772 0.003303
4.91822 6.83841 14.41361 0.005139 -0.010947 -0.002297
5.05030 9.97878 13.84709 -0.007239 0.003165 -0.006457
1.38388 13.25080 0.04775 0.009622 -0.003724 -0.003369
4.47390 13.77783 7.04355 -0.025765 0.007232 0.007056
1.68380 15.88265 2.18966 -0.006275 -0.003884 0.006771
4.12557 15.98354 4.64070 -0.005060 0.000337 0.005654
1.45743 14.59339 7.97562 -0.000161 0.005255 -0.003724
4.39406 13.02526 14.77628 -0.020601 0.001589 -0.014354
1.58103 16.18427 10.72204 -0.000759 0.003069 -0.003199
4.61835 15.86527 12.36300 0.016648 0.000990 -0.007318
6.87176 2.10419 15.67921 0.002923 0.004788 0.007091
9.96505 1.59518 6.51683 -0.015642 -0.004890 0.016821
7.04943 5.23128 2.92770 -0.003012 0.003090 -0.004108
9.73502 4.05741 4.25674 -0.002528 -0.002188 0.006370
7.25228 1.45379 8.41345 0.013203 0.003531 0.001408
9.84253 2.03809 14.59599 0.016159 0.020804 -0.042428
7.49511 4.33604 9.97606 0.030756 -0.011009 0.035038
9.77793 4.37205 12.41364 0.005467 -0.015756 -0.011547
7.22427 6.99785 0.31177 -0.001611 -0.007372 0.005965
9.96748 7.34730 5.63431 0.008058 0.000397 0.011502
6.97887 9.88490 1.99848 -0.014770 -0.018959 0.013046
9.73301 10.16976 3.86316 0.007662 0.000956 0.001900
7.63127 6.85303 7.88079 0.007967 -0.001714 -0.001893
7.61058 11.17426 11.29992 -0.015314 -0.005963 -0.019812
10.24118 11.37298 12.83826 0.012679 -0.000262 -0.004583
7.14749 12.18988 16.58962 0.014753 0.009109 -0.005541
10.22761 13.24674 6.56338 0.001020 -0.001901 -0.001791
7.10841 15.96744 3.31494 -0.042458 0.005785 0.016144
9.98287 15.98381 4.67286 0.002790 0.003417 0.010287
7.45267 13.64365 8.59945 0.006416 0.004684 0.003520
10.19373 13.78704 14.74809 -0.022113 -0.003944 -0.008024
7.32937 16.13952 10.58576 -0.003846 0.008020 -0.003258
9.55590 16.50271 12.99218 0.014311 0.030055 -0.003133
12.29987 1.14869 16.68708 0.003428 -0.001023 -0.005779
15.94781 1.31405 7.49055 -0.009136 -0.006047 -0.005958
14.06682 3.25461 1.45586 -0.006802 -0.013189 -0.015535
15.37219 2.99109 4.61806 -0.008273 0.001260 0.000580
12.89483 1.79700 8.93072 -0.004833 0.008318 0.007742
15.41909 0.14894 15.53590 -0.003301 -0.001425 -0.003263
12.99793 3.86494 11.40185 0.006675 0.007517 0.003373
15.87175 5.01667 12.22717 0.004629 0.005773 -0.002945
13.22582 8.02497 16.93310 -0.004956 -0.006683 -0.012241
16.98380 5.51884 5.53650 -0.006997 -0.000531 -0.007891
12.13070 10.55343 1.51071 -0.010422 -0.001875 -0.010222
16.78683 10.30871 5.12075 -0.000981 0.001504 -0.009828
15.25717 8.16960 14.35754 -0.013269 0.000708 0.007819
12.33301 12.14068 11.06584 -0.004829 0.002677 -0.009384
14.89762 11.26813 12.90461 0.022242 -0.002417 -0.004797
12.58899 13.57122 16.79985 0.012856 -0.002282 0.007157
16.01878 13.07516 6.76151 -0.007120 0.000859 -0.003017
11.94689 16.25951 1.98655 0.002479 -0.003809 0.002055
14.34810 13.41698 4.27131 -0.001451 -0.000374 0.005322
13.15879 13.25530 8.45788 0.001432 0.004694 -0.002612
15.62314 13.28460 15.23700 0.000614 -0.005456 0.008812
13.61311 15.77153 10.64731 -0.000023 0.002531 -0.003565
16.15785 15.95132 12.69729 0.002123 -0.003482 0.003954
1.36680 0.56694 1.54963 0.008893 0.005859 0.000247
0.90578 3.41665 0.01541 -0.001917 0.001037 0.012638
4.02218 5.42885 5.36685 -0.004747 0.008516 -0.024091
3.20604 2.14353 7.86489 0.001193 -0.012147 0.002047
5.79559 5.01926 10.57113 -0.014505 -0.010908 -0.000264
17.04703 9.11445 1.21475 -0.001819 0.009143 -0.008664
2.77639 9.21466 2.49224 -0.011818 -0.005508 -0.000018
2.81378 7.56493 7.26066 0.006506 -0.005070 0.001225
17.12407 8.38839 9.13753 -0.002949 -0.008120 0.002250
3.96084 11.55821 13.54628 -0.003715 0.002462 -0.003833
6.41987 10.12554 12.42927 -0.001073 0.013040 0.003870
16.91481 8.50533 15.24077 -0.004804 0.010827 0.009528
1.44974 12.02942 1.55124 0.014405 0.002973 -0.002383
4.78740 14.81003 13.98880 0.012280 -0.003289 0.005909
3.11871 15.33565 11.36189 -0.000800 -0.011003 0.001637
3.00797 12.98123 16.23921 -0.001122 0.006419 -0.003106
10.47596 5.76155 4.69564 -0.004988 0.003234 0.015053
11.49860 4.95547 11.70161 0.003986 -0.012640 0.003319
8.53325 2.91968 15.57538 0.007529 -0.011140 0.011490
10.14557 11.46185 5.54213 0.013543 0.002578 0.002961
5.80511 7.27515 7.38576 0.006338 0.007596 0.002501
6.47048 6.74882 15.62273 0.000400 -0.003067 0.002556
6.87614 12.26476 9.84648 0.000090 -0.008460 -0.014230
8.78645 12.88425 15.52629 -0.024263 -0.002852 0.013933
15.83681 1.43962 5.57811 -0.019495 -0.000452 -0.001230
15.29092 2.54439 2.70363 -0.006425 -0.006808 -0.006873
14.65434 2.32095 8.38979 0.007743 -0.007213 -0.000102
11.64123 2.01474 7.39529 0.001754 0.012288 -0.002475
12.69079 0.12842 9.88066 -0.002821 -0.009172 -0.016494
15.37374 6.33696 13.63623 0.011828 -0.004373 -0.005928
13.54459 0.36917 15.51352 -0.004431 0.000285 0.001563
11.74932 6.99238 7.66564 0.010757 -0.000829 0.026814
14.65550 9.40033 13.02637 -0.014524 0.002318 0.002103
11.79386 11.93556 0.23518 0.001048 0.002248 -0.011462
15.58384 14.27289 5.41690 -0.004657 0.000646 0.009172
12.64491 14.64696 1.25200 0.007756 -0.000580 0.004907
16.37132 14.38572 13.79224 -0.002135 0.005093 0.016748
6.79979 4.16623 6.13693 -0.001994 -0.004513 -0.005511
3.44734 2.11597 14.68191 -0.012382 -0.003170 -0.006150
3.40498 6.40201 15.40818 -0.006804 0.007129 -0.019077
4.69138 9.80276 15.71182 0.014932 0.001364 -0.003039
1.37516 15.81627 6.57947 -0.005892 0.007335 0.005869
7.09010 6.82586 3.84348 -0.014322 0.001908 -0.002145
7.62034 10.48361 15.85189 0.017600 0.004932 0.009268
7.41422 15.85032 1.53292 -0.019800 -0.004010 -0.007963
15.55647 16.72467 8.03520 -0.008807 0.004568 0.003000
13.07569 4.75025 1.82590 0.011175 0.015761 -0.014879
15.87294 16.00021 16.78842 0.004256 -0.003515 0.003819
13.32613 2.60206 12.73702 0.002604 -0.006589 0.008679
0.55018 6.59088 4.23980 -0.024460 0.010446 -0.001758
15.19006 9.39802 4.84114 -0.002501 0.006560 -0.025293
11.03183 13.47353 10.75165 -0.003778 -0.012639 -0.023576
15.23251 13.02034 2.66830 -0.017185 -0.011847 -0.000864
12.82772 15.26889 12.26807 0.006512 -0.003000 -0.008364
4.40819 11.95837 6.74001 -0.022313 -0.000859 0.004304
8.12546 8.20764 9.04269 0.026055 0.006227 -0.004485
13.25200 17.02446 3.07894 0.000214 0.003080 0.016999
13.74784 3.77557 5.08852 -0.009153 -0.004364 -0.006591
11.37408 6.90319 15.33233 -0.014222 0.000192 -0.005554
4.65684 2.62630 5.40479 -0.001019 0.007895 0.000445
5.77378 4.27552 3.43413 -0.003132 0.000050 -0.001278
0.34335 1.70460 8.04414 0.010695 0.001022 0.007461
1.79585 0.52099 10.02568 -0.001563 -0.001750 0.001556
4.74848 3.01597 12.34457 0.004643 -0.001540 0.000335
1.51101 3.14418 9.98736 0.004047 0.007980 0.002836
4.95628 5.61838 13.24664 0.008403 0.004513 -0.000551
2.96529 4.81157 11.54689 -0.010971 0.005265 -0.005317
16.29404 1.39580 16.27119 -0.000706 0.007759 0.001722
16.82369 6.26387 0.05901 -0.001951 -0.000400 0.002806
4.31892 8.26967 4.89544 -0.000291 0.007032 -0.004332
5.63070 9.69077 2.96200 0.002040 -0.004072 -0.003476
0.95041 5.35316 6.79617 -0.003670 -0.002613 -0.008730
1.85238 5.69126 9.33312 0.000664 0.007267 0.001246
4.76415 8.29051 13.57770 -0.002519 0.004368 -0.003008
0.07977 7.35275 8.19652 0.002370 0.006192 0.000351
4.27940 14.66001 5.60922 -0.002132 0.001022 -0.002520
1.66165 14.75133 0.95031 0.002649 -0.001959 -0.007566
4.07844 0.13802 5.63558 -0.002734 0.001362 -0.002049
5.62329 16.05957 3.83869 0.033654 -0.003829 -0.008228
3.01410 15.90948 3.37519 -0.005916 -0.000596 -0.010083
3.08229 14.09693 7.95050 0.013345 0.002529 -0.004194
0.23030 13.47412 7.69865 -0.004260 -0.008449 -0.005538
1.10855 15.18580 9.47012 0.000097 0.008817 0.011322
4.55229 0.32338 12.75972 0.000337 -0.000069 -0.002363
5.90893 15.72599 11.29738 -0.012218 0.002586 0.004795
16.98445 13.16322 16.30604 0.001757 0.000190 0.004313
9.65678 2.88655 5.48029 -0.006592 0.006613 -0.005854
8.38638 4.29023 3.32053 -0.004168 -0.002978 0.003344
8.63066 1.34576 7.47186 0.001965 0.000501 -0.002536
5.92520 1.23486 7.41124 -0.009223 0.002651 -0.012426
7.23044 0.30435 9.59161 -0.001029 0.002361 -0.004229
10.15851 2.86561 13.20796 -0.003345 -0.011786 0.022719
7.20250 2.90276 9.15977 -0.005322 -0.012908 -0.009688
9.15580 5.38637 13.44024 0.000490 0.017566 0.012330
8.72660 4.10696 11.03908 -0.025902 0.005411 -0.019064
6.25208 1.79569 14.17918 -0.004627 -0.004103 -0.009582
6.87491 5.68100 1.33137 -0.008313 -0.005589 0.003925
9.83681 8.69272 4.65502 -0.003896 -0.000300 -0.000590
7.03237 8.42214 1.15370 -0.001492 0.021288 0.008234
10.91433 10.33803 2.66832 0.002249 -0.002545 -0.001321
8.28071 10.10127 3.07408 -0.003987 0.007463 -0.011192
8.65159 6.97950 6.56513 -0.003386 -0.002878 -0.003029
7.85622 5.44058 8.74923 0.000622 0.015755 -0.015183
10.10811 10.05189 13.80229 -0.000518 0.000016 0.007886
10.83813 12.62512 13.70561 0.015774 -0.002920 -0.013610
11.31521 10.95758 11.63345 -0.003306 0.002391 0.005408
8.79288 11.87688 12.23243 0.004920 0.005580 0.007125
8.85489 6.92513 0.04144 -0.004415 -0.011812 -0.002880
6.86989 11.19390 1.06644 -0.015524 0.006303 -0.010428
10.27260 14.61579 5.54752 0.000088 0.002615 -0.002492
10.18945 0.20805 5.54977 0.001440 -0.009739 -0.007164
10.69207 16.02977 3.16048 -0.004038 0.001261 -0.003306
8.30994 15.92926 4.34642 0.000190 0.000544 -0.007998
8.82145 13.37564 7.56617 0.003392 0.004433 -0.001670
6.01047 14.02973 7.72894 0.002254 -0.000584 -0.004628
9.76203 15.09366 13.81425 0.010138 -0.028205 0.013952
7.81094 14.92777 9.56789 0.002334 -0.018540 -0.008528
9.32649 0.52606 14.12291 -0.006576 -0.010816 0.003133
8.39043 16.36914 11.82381 -0.008465 0.003139 -0.003210
5.76794 12.65923 15.62228 0.018109 -0.008868 0.020352
11.64887 0.18641 0.72514 -0.000348 -0.010264 0.006238
13.23653 2.28347 0.45861 0.013410 0.009750 0.013505
16.60397 4.08199 4.83027 0.008041 -0.003291 0.000294
12.61842 3.04150 10.00302 -0.003150 -0.013876 -0.012554
0.18340 5.10751 11.38890 0.002293 -0.002221 -0.002985
14.50068 4.72934 11.30555 0.010381 0.003699 0.006811
11.14871 1.80271 15.69977 0.009273 -0.002083 0.009815
14.29005 7.45507 0.94484 0.019523 -0.008715 -0.001329
12.46740 9.25930 0.51175 0.003789 0.010682 0.018509
16.43064 11.67946 5.98569 0.001304 -0.001293 0.000379
0.41525 10.55806 3.71499 0.005891 0.002743 -0.001533
15.60074 6.13457 6.19179 -0.002542 0.003322 0.001712
11.21125 7.80057 6.62257 0.005831 0.008872 -0.001267
15.25481 11.88702 14.40783 -0.001911 0.001185 0.004049
16.25218 11.55422 11.97939 -0.011699 -0.015765 0.050591
13.64110 12.04799 12.11446 -0.001333 0.002562 0.001475
14.09391 8.35337 15.56655 0.010140 0.002814 -0.004347
12.17222 6.83512 16.52575 -0.016862 -0.009459 -0.000134
14.57399 12.94219 7.62591 -0.002540 -0.003237 0.010694
11.72892 13.33897 7.47263 -0.000450 -0.002720 -0.001457
12.95353 11.99063 9.51833 0.007975 -0.009560 0.000271
13.51039 14.60764 9.39293 0.000459 -0.010148 -0.005377
15.85530 17.08448 13.91634 0.002707 0.003672 -0.010097
0.46340 16.23815 11.96089 -0.010883 0.002051 0.003716
15.14038 16.00643 11.36131 0.013593 0.003901 0.002553
14.17392 13.51735 16.12013 0.004574 -0.001875 -0.002773
11.53055 14.18899 15.68069 0.001648 0.008163 0.002271
16.92617 4.80201 2.12409 0.004767 -0.003463 0.006658
1.60661 0.97775 16.06594 0.000465 0.005515 0.000895
3.93538 10.74109 4.48617 0.011602 0.003498 0.002201
0.19929 8.00226 10.18780 -0.000448 -0.005406 -0.011134
1.71835 7.63125 17.04427 -0.001267 -0.006422 0.015955
16.09173 8.76562 9.12310 0.002185 -0.006077 0.002955
6.95721 0.80700 16.42902 0.011446 -0.002014 0.004796
5.90625 2.96873 16.43427 0.006181 0.004311 0.002599
10.71515 3.42703 3.32005 -0.005156 0.000061 0.007131
8.33280 10.11100 10.56337 -0.005780 -0.005075 0.005923
7.06144 13.36004 0.40385 0.021547 -0.001724 0.001791
10.76976 16.86298 12.24336 -0.002635 0.001327 0.007501
15.38072 4.12844 0.43193 0.003446 -0.000601 0.001099
16.09803 3.80850 13.07342 0.007547 -0.001332 0.001042
0.59951 9.55301 6.01659 0.002989 0.009045 0.001541
13.34496 10.76156 2.34115 -0.001085 -0.003551 0.009237
12.14399 7.65798 8.44849 -0.005718 -0.012633 -0.011211
12.57971 6.37168 7.28649 0.005216 0.001193 -0.003481
13.16055 14.29933 4.08371 -0.006043 0.000675 -0.009427
0.55512 15.53602 3.09655 -0.000599 -0.002457 -0.010774
13.80304 12.16765 4.87601 -0.003253 -0.007413 -0.001415
0.91209 1.01484 2.45510 -0.006572 -0.001244 0.006843
1.87382 3.64469 0.50244 -0.010767 0.000899 -0.007997
3.25550 4.96368 6.00754 -0.012657 -0.010843 0.004661
2.78872 3.00139 7.29845 -0.000049 0.004682 0.003480
5.98288 6.10299 10.69097 0.003058 0.004106 -0.003088
16.24074 9.77976 0.85641 0.004560 -0.015269 0.000641
2.41745 8.17587 2.61675 -0.000141 -0.000959 0.004451
2.23040 8.29525 6.66695 -0.003015 0.001553 0.004094
2.88758 11.35097 13.70985 -0.003547 -0.003924 -0.005197
5.78809 9.61574 11.66542 0.002419 -0.001629 0.001374
0.56924 8.18017 14.59841 0.002430 -0.004370 0.000486
0.85449 12.59205 2.29319 -0.006013 0.007065 0.006001
5.86081 14.88709 14.25292 -0.007031 0.002488 0.010329
2.69532 14.46381 11.89610 0.000000 -0.004928 -0.000934
3.06524 11.88190 16.38614 -0.001646 -0.006878 -0.004741
10.74329 6.10269 3.67432 -0.003076 0.001763 0.000616
11.29303 5.48947 10.75616 -0.007763 0.002913 -0.003359
8.43309 3.90467 15.07112 0.002290 0.010115 -0.002923
11.19696 11.12726 5.65276 -0.002370 0.007116 -0.000926
5.85745 8.38010 7.49710 -0.001252 -0.006191 -0.002328
6.78841 5.69420 15.47813 -0.004729 0.002022 0.001829
6.41292 11.46340 9.23490 0.000689 0.008558 -0.002239
9.36443 11.94815 15.64268 -0.001514 0.005645 -0.006857
16.80809 1.09434 5.17781 0.005214 -0.002701 0.007355
15.21478 1.45024 2.63710 -0.002862 0.002803 -0.000210
14.56194 3.34755 7.99795 -0.004054 0.003830 0.002251
12.32962 1.81164 6.54989 -0.000051 -0.004075 -0.004395
11.94820 16.72678 9.26997 0.000685 0.010869 0.002643
15.89081 5.83468 14.48106 -0.007827 0.000193 -0.004826
13.33040 0.90953 14.57552 -0.007542 -0.000555 -0.002819
13.56394 9.21583 13.02782 -0.007789 0.002335 -0.003306
11.54735 11.36008 16.46227 -0.000794 0.000166 0.008532
15.14646 15.18865 5.83415 -0.007215 0.004252 0.003629
12.40933 13.88978 2.02052 0.002149 -0.004499 0.005412
16.66614 13.56175 13.11496 0.000315 -0.006335 -0.000868
2.37390 1.03866 1.51173 0.001149 -0.003400 0.000969
1.01004 3.64679 16.09282 0.000677 0.006995 0.000379
3.51636 5.62266 4.40507 -0.000052 -0.004867 0.009789
3.91488 2.61325 8.57746 -0.001045 0.002878 -0.005800
5.20823 4.94077 9.63487 -0.000958 0.003630 0.009634
16.57053 8.53283 2.02442 -0.003252 -0.003740 0.005074
3.26822 9.21725 1.49916 -0.005571 0.005251 -0.000079
3.19869 8.15076 8.11562 0.002763 0.002879 -0.007569
4.05609 11.91780 12.50819 -0.000204 0.002954 -0.002545
7.14818 9.32999 12.68758 -0.001884 -0.003170 0.000397
17.00936 9.60603 15.31829 -0.002320 -0.010378 0.007248
2.49461 12.22383 1.87236 -0.004486 -0.004531 0.006650
4.29376 15.48007 14.72314 -0.008340 0.009494 -0.000752
3.56129 14.90303 10.44613 -0.003441 -0.000111 -0.008610
3.65669 13.35987 17.05783 0.000728 -0.007650 0.000374
11.45477 5.51875 5.15462 -0.012230 0.005904 -0.002569
11.76987 5.74334 12.42728 0.008628 0.003419 0.000547
8.87430 3.09840 16.60894 0.010724 0.004612 -0.008302
9.61054 10.85751 6.29970 -0.006657 -0.007580 0.001146
5.27768 6.97228 8.31494 0.005719 -0.004338 0.005596
7.25889 7.30218 15.07481 0.003832 -0.000977 -0.001778
6.01049 12.82199 10.25938 -0.004020 0.011290 -0.007581
8.25104 12.70071 14.56756 0.004355 0.001063 0.001619
15.11104 0.65327 5.29535 0.000422 0.005411 -0.003129
16.30798 2.77645 2.34170 0.004456 0.001652 0.010606
15.10593 2.46629 9.39187 0.006316 0.002717 0.003515
11.58145 3.12277 7.40391 0.002151 -0.004932 -0.002030
12.09242 0.48456 10.74317 -0.005645 0.004240 0.003780
14.32671 5.97503 13.72553 -0.001365 -0.006543 -0.000823
13.18082 16.49044 15.31772 -0.004324 -0.000796 -0.007846
15.00663 9.02115 12.04961 0.001531 -0.004418 -0.004544
10.81376 12.38137 0.50300 -0.002074 0.004014 0.002613
16.46468 14.55688 4.82250 0.011853 0.000205 -0.002680
13.71799 14.84836 1.42961 -0.003424 0.004487 0.007113
0.18083 14.69744 14.29530 -0.007400 -0.007896 0.002634
6.48100 4.19534 7.18415 -0.001516 -0.000457 0.011877
7.37134 3.24151 6.00079 0.001890 -0.000004 -0.000954
7.48283 5.00392 5.97021 0.001558 -0.000091 -0.002850
3.54422 3.12796 15.10099 0.005254 0.003764 -0.004810
2.45632 2.02514 14.21386 0.013667 -0.001022 0.005138
3.50206 1.39866 15.51094 0.004673 -0.006153 -0.004496
3.31094 7.05010 16.28602 -0.000695 0.012692 -0.002803
2.47785 6.45155 14.81800 0.009061 0.003533 0.001651
3.52888 5.37019 15.77354 0.000391 -0.003211 -0.004981
5.13102 8.91273 16.17555 0.000546 0.001069 -0.003066
4.88605 10.66139 16.35563 -0.001358 -0.000138 -0.003470
3.59669 9.63699 15.66949 0.005481 0.000838 -0.004676
0.37675 16.21601 6.39181 0.000852 0.004410 0.002649
2.05843 16.65620 6.74685 -0.004841 -0.005507 0.002665
1.68772 15.29366 5.66292 0.004138 -0.006039 -0.007394
6.22552 7.42253 3.53674 0.008518 -0.010952 0.004867
7.07692 6.73660 4.93143 -0.007110 -0.002380 0.002846
7.97994 7.40482 3.56316 0.005590 0.001037 -0.006384
6.93504 9.68741 16.13010 -0.004270 -0.014248 0.010004
7.73805 10.50826 14.76167 0.011160 0.004545 -0.003814
8.60162 10.19640 16.26229 -0.005710 0.005235 -0.005375
7.23540 14.79267 1.19248 -0.005128 0.000885 0.000355
6.72518 16.49922 0.97375 -0.001662 -0.003914 -0.002085
8.45500 16.11528 1.30695 0.004724 0.005626 0.005218
16.17159 15.91823 7.63970 0.009960 -0.006930 -0.007244
15.66641 16.69307 9.12930 -0.005813 -0.002326 0.000585
14.50651 16.49616 7.79960 0.009632 0.000311 0.005638
12.24077 4.41048 2.46134 -0.010496 -0.004863 0.009124
13.63628 5.53380 2.35016 -0.008409 -0.008181 -0.008980
12.64821 5.17653 0.90477 0.005086 0.000865 0.010434
16.93305 15.72523 16.75418 0.003206 -0.004596 -0.000788
15.26208 15.09827 16.81362 0.000463 0.003811 0.000754
15.75144 16.50818 0.60435 -0.001339 0.000779 0.002105
14.24986 2.03700 12.54495 0.003632 -0.002077 -0.001928
13.42421 3.09204 13.71814 -0.001110 -0.004286 -0.004436
12.47271 1.91323 12.79119 0.004424 0.005726 0.000883
0.92971 7.53871 4.64603 -0.007892 0.000171 0.000427
1.38258 6.07997 3.73624 0.012720 -0.011582 -0.008420
16.93521 6.82388 3.44255 0.010725 -0.000749 0.014514
14.56707 9.91021 4.09244 0.011983 -0.007180 0.008909
15.35861 8.36886 4.49712 0.000060 -0.003669 -0.007132
14.61151 9.34204 5.77502 -0.003883 0.005452 0.014326
11.33542 14.37799 10.22552 0.003282 0.008665 -0.013088
10.36852 12.91754 10.06668 0.005142 0.009981 0.003616
10.42338 13.75843 11.61144 -0.011844 0.003507 0.015602
15.69137 13.91848 2.23034 0.003246 0.014457 -0.006010
16.04016 12.31141 2.89699 -0.004461 -0.002140 0.003861
14.59002 12.55242 1.91348 0.008249 0.001732 0.005876
13.38672 14.41651 12.67922 0.001866 0.000685 0.001251
13.00307 16.12867 12.93340 0.005973 0.004828 0.000131
11.77127 15.03336 12.31158 0.001298 0.004398 0.000461
3.45641 11.65427 6.28669 0.013089 0.004450 0.009446
5.22886 11.60460 6.10418 0.015349 -0.002335 -0.015782
4.48937 11.45868 7.71831 -0.007931 -0.000969 -0.002291
9.15540 8.06222 9.40107 -0.005262 0.008749 -0.001301
8.07169 9.19371 8.55996 0.007950 -0.003307 0.002181
7.47367 8.22464 9.92653 -0.011800 -0.002896 0.017037
13.35421 16.44362 4.00539 0.000020 0.006157 -0.004589
14.22848 17.02540 2.57832 0.012457 -0.000035 -0.010525
12.97730 0.90474 3.34746 0.000814 -0.004790 0.003689
13.67317 3.95025 6.16778 0.005004 -0.005681 0.003288
13.66997 4.75713 4.60098 -0.002386 0.003987 -0.004465
12.88847 3.16621 4.77124 0.000252 -0.000031 0.002705
15.80918 6.68498 6.98075 0.001085 0.000644 -0.003488
10.99059 6.33316 8.12183 -0.005396 -0.001858 0.011849
0.65439 9.22501 8.95137 0.010074 0.008005 -0.004589
16.09038 11.86202 11.07329 -0.006878 0.009840 -0.026251
10.09187 9.17568 13.38387 0.001679 -0.009152 -0.006373
9.08711 6.43821 16.39481 -0.000252 0.010582 0.019934
15.03218 6.92091 0.60049 -0.006613 0.008669 0.011267
10.63216 7.71304 15.40742 -0.000928 -0.007122 0.006486
12.00775 7.08598 14.44866 0.004479 -0.000940 -0.014766
10.85196 5.94888 15.17660 0.002245 0.007268 0.009825
-----------------------------------------------------------------------------------
total drift: 0.059718 -0.013960 0.063145
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4824697609 eV
energy without entropy= -2279.5061421879 energy(sigma->0) = -2279.49036057
d Force = 0.2266118E-03[-0.145E-04, 0.468E-03] d Energy = 0.2354450E-03-0.883E-05
d Force = 0.2511988E+00[ 0.251E+00, 0.252E+00] d Ewald = 0.2511991E+00-0.312E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7503223E-03 (-0.1336156E-01)
number of electron 1204.0000377 magnetization
augmentation part 54.0325093 magnetization
free energy = -0.227948322497E+04 energy without entropy= -0.227950690599E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2583348E-03 (-0.3299490E-03)
number of electron 1204.0000377 magnetization
augmentation part 54.0326338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
0.9339
free energy = -0.227948348331E+04 energy without entropy= -0.227950718355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4213782E-04 (-0.8586155E-05)
number of electron 1204.0000377 magnetization
augmentation part 54.0326790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
1.0123 1.9718
free energy = -0.227948344117E+04 energy without entropy= -0.227950715673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1367439E-04 (-0.9805276E-05)
number of electron 1204.0000377 magnetization
augmentation part 54.0325679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
1.9971 0.9397 0.7941
free energy = -0.227948342749E+04 energy without entropy= -0.227950716752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.3100431E-06 (-0.2435949E-05)
number of electron 1204.0000377 magnetization
augmentation part 54.0325679 magnetization
free energy = -0.227948342718E+04 energy without entropy= -0.227950717102E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4931 2 -89.9774 3 -90.2997 4 -88.6815 5 -89.6459
6 -88.8956 7 -90.0160 8 -89.2626 9 -89.2512 10 -88.8353
11 -89.0623 12 -88.8656 13 -89.4108 14 -88.7260 15 -88.5916
16 -89.8689 17 -89.9107 18 -90.1346 19 -91.0084 20 -89.6025
21 -88.6632 22 -89.4853 23 -89.0054 24 -88.1870 25 -90.1261
26 -89.0560 27 -89.2930 28 -90.0632 29 -89.0933 30 -89.1698
31 -87.6630 32 -89.1424 33 -89.3368 34 -89.1588 35 -90.0081
36 -88.8490 37 -88.5449 38 -89.2804 39 -87.9809 40 -90.6580
41 -91.3736 42 -90.9602 43 -90.1181 44 -88.9774 45 -89.8615
46 -89.1772 47 -90.1121 48 -88.5438 49 -90.4922 50 -89.1381
51 -88.8775 52 -89.3145 53 -88.5526 54 -89.3751 55 -89.4664
56 -89.2674 57 -89.2454 58 -88.9799 59 -89.0400 60 -89.4027
61 -89.4616 62 -89.4754 63 -89.7232 64 -89.7949 65 -88.0718
66 -90.4210 67 -90.2064 68 -89.2879 69 -89.8245 70 -54.0369
71 -54.2554 72 -52.8449 73 -53.4334 74 -52.8697 75 -53.3196
76 -53.0797 77 -53.0808 78 -54.7525 79 -52.7254 80 -52.9718
81 -53.3603 82 -53.2352 83 -52.9018 84 -52.8278 85 -53.0971
86 -53.2022 87 -52.2487 88 -52.4804 89 -53.6614 90 -53.0840
91 -52.8005 92 -53.3772 93 -51.8720 94 -53.3707 95 -54.1973
96 -52.8646 97 -53.4083 98 -53.1002 99 -53.3674 100 -53.2713
101 -54.3852 102 -53.1376 103 -53.0884 104 -53.1405 105 -53.3677
106 -53.3448 107 -52.5695 108 -52.8819 109 -52.7252 110 -52.5299
111 -53.1313 112 -52.4181 113 -51.6043 114 -54.5343 115 -52.8280
116 -53.7460 117 -53.1736 118 -52.6491 119 -53.3531 120 -52.8699
121 -52.7893 122 -53.1616 123 -52.6512 124 -53.1172 125 -52.6260
126 -53.6033 127 -53.3842 128 -54.0543 129 -75.3061 130 -75.0456
131 -75.2988 132 -75.4291 133 -75.0651 134 -75.3788 135 -74.9173
136 -75.2273 137 -75.7030 138 -76.5110 139 -75.1854 140 -74.9366
141 -75.5633 142 -75.5554 143 -74.6253 144 -75.6823 145 -75.9757
146 -75.6565 147 -75.9782 148 -77.2840 149 -76.0977 150 -75.5401
151 -75.5233 152 -75.3281 153 -75.1226 154 -75.2109 155 -75.5482
156 -75.5431 157 -75.2853 158 -75.6350 159 -75.5730 160 -75.4310
161 -74.3794 162 -75.1633 163 -71.5232 164 -74.4234 165 -74.9840
166 -74.9902 167 -75.3280 168 -74.8451 169 -75.3945 170 -75.0153
171 -75.2495 172 -74.8977 173 -75.2575 174 -74.9169 175 -75.1533
176 -75.1256 177 -74.6742 178 -73.5126 179 -76.0596 180 -76.0064
181 -76.1061 182 -77.2562 183 -75.6403 184 -75.5354 185 -75.1811
186 -75.4035 187 -75.0800 188 -75.3766 189 -74.1935 190 -75.8367
191 -76.5021 192 -75.7154 193 -74.8892 194 -75.5015 195 -75.0272
196 -75.3975 197 -75.4711 198 -75.4157 199 -75.4985 200 -75.3637
201 -75.2653 202 -75.1167 203 -75.4788 204 -75.4097 205 -75.4340
206 -75.3599 207 -75.1662 208 -75.6315 209 -75.5951 210 -75.3860
211 -75.4291 212 -75.5171 213 -75.3732 214 -75.3340 215 -75.5221
216 -75.1582 217 -36.7740 218 -35.8205 219 -35.1576 220 -36.9822
221 -35.7631 222 -37.0764 223 -35.1578 224 -35.0529 225 -35.4536
226 -34.9195 227 -34.0027 228 -35.2842 229 -37.6225 230 -35.2377
231 -35.4301 232 -35.4168 233 -36.6540 234 -36.6424 235 -35.6104
236 -36.0047 237 -35.4139 238 -37.6629 239 -37.9864 240 -36.9268
241 -37.1744 242 -36.7173 243 -37.0831 244 -37.0210 245 -37.0328
246 -36.5788 247 -36.7987 248 -37.2255 249 -37.0901 250 -36.5663
251 -36.8893 252 -36.9071 253 -37.0861 254 -36.1863 255 -36.1391
256 -36.8702 257 -37.0035 258 -36.4609 259 -37.1325 260 -36.0652
261 -37.3370 262 -38.0771 263 -36.8579 264 -37.2450 265 -36.9790
266 -37.1079 267 -37.1570 268 -37.0144 269 -36.8352 270 -37.2152
271 -37.2995 272 -36.9481 273 -37.7387 274 -37.9442 275 -36.9755
276 -37.1841 277 -36.8299 278 -37.2273 279 -36.9589 280 -37.0534
281 -36.5001 282 -36.6089 283 -37.2394 284 -37.0811 285 -36.7442
286 -36.8111 287 -36.8214 288 -37.1072 289 -36.1653 290 -36.6182
291 -36.8853 292 -37.0062 293 -36.3701 294 -37.0630 295 -36.0925
296 -37.3990 297 -38.2290 298 -36.9018 299 -37.1122 300 -36.9209
301 -37.1193 302 -37.2671 303 -37.0167 304 -36.9980 305 -37.1753
306 -37.4115 307 -37.1613 308 -36.5721 309 -36.5504 310 -36.6661
311 -36.7739 312 -36.7174 313 -36.7970 314 -36.5948 315 -36.6104
316 -36.6549 317 -36.3210 318 -36.1852 319 -36.5037 320 -37.0520
321 -36.9589 322 -37.1358 323 -36.3406 324 -36.4453 325 -36.4146
326 -35.5540 327 -35.5441 328 -35.5320 329 -37.6988 330 -38.0723
331 -38.0372 332 -36.8484 333 -36.7050 334 -36.8256 335 -37.5729
336 -37.4405 337 -37.1818 338 -37.1289 339 -37.1298 340 -37.2943
341 -36.4922 342 -36.5782 343 -36.4526 344 -37.1616 345 -37.2135
346 -37.2443 347 -36.6514 348 -36.6715 349 -36.6310 350 -36.6894
351 -36.5992 352 -36.5447 353 -37.0052 354 -36.9460 355 -36.9217
356 -36.5344 357 -36.6311 358 -36.4887 359 -36.8460 360 -36.8647
361 -37.0036 362 -36.4320 363 -36.5242 364 -36.5054 365 -37.4012
366 -37.6044 367 -37.5321 368 -37.1332 369 -37.1978 370 -37.3159
371 -39.2014 372 -36.7023 373 -37.0091 374 -39.7490 375 -39.5649
376 -38.9479 377 -39.7363 378 -36.3296 379 -36.4871 380 -36.1855
E-fermi : 0.7993 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6519 2.00000
2 -21.2139 2.00000
3 -20.6618 2.00000
4 -20.5278 2.00000
5 -20.5017 2.00000
6 -20.4049 2.00000
7 -20.3403 2.00000
8 -20.2650 2.00000
9 -20.2475 2.00000
10 -20.2140 2.00000
11 -20.1914 2.00000
12 -20.1612 2.00000
13 -20.1462 2.00000
14 -20.1049 2.00000
15 -20.1001 2.00000
16 -20.0768 2.00000
17 -20.0209 2.00000
18 -19.9236 2.00000
19 -19.8764 2.00000
20 -19.8325 2.00000
21 -19.8050 2.00000
22 -19.7786 2.00000
23 -19.7404 2.00000
24 -19.7234 2.00000
25 -19.6992 2.00000
26 -19.6794 2.00000
27 -19.6596 2.00000
28 -19.6425 2.00000
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777 7.0404 0.00000
778 7.0516 0.00000
779 7.0684 0.00000
780 7.0905 0.00000
781 7.0924 0.00000
782 7.1122 0.00000
783 7.1193 0.00000
784 7.1423 0.00000
785 7.1454 0.00000
786 7.1533 0.00000
787 7.1621 0.00000
788 7.1923 0.00000
789 7.1981 0.00000
790 7.2012 0.00000
791 7.2108 0.00000
792 7.2359 0.00000
793 7.2453 0.00000
794 7.2490 0.00000
795 7.2643 0.00000
796 7.2856 0.00000
--------------------------------------------------------------------------------------------------------
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
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.240 0.003 0.016 -0.019 0.006 0.030 -0.036
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.036 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.486 -3.328 0.131 -0.991 -1.047 -0.053 0.389 0.451
-3.328 1.624 -0.113 0.563 0.849 0.040 -0.210 -0.329
0.131 -0.113 3.300 0.095 -0.264 -0.843 -0.019 0.059
-0.991 0.563 0.095 3.630 0.606 -0.019 -0.939 -0.297
-1.047 0.849 -0.264 0.606 4.410 0.058 -0.293 -1.330
-0.053 0.040 -0.843 -0.019 0.058 0.224 0.003 -0.011
0.389 -0.210 -0.019 -0.939 -0.293 0.003 0.258 0.124
0.451 -0.329 0.059 -0.297 -1.330 -0.011 0.124 0.419
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5197.24330 -8300.09499 -4975.43063 653.08388 -1730.68772 971.64928
Hartree 13011.10216 10483.64776 12495.33245 419.67640 -1733.62622 487.27261
E(xc) -4966.89943 -4968.54906 -4965.62118 1.45949 0.59934 1.31245
Local -22767.37213-17181.68595-22394.27309 -1038.98954 3517.03735 -1384.89573
n-local -577.66255 -580.90320 -542.08869 -12.35987 -3.77489 6.28634
augment 254.66566 256.65913 245.90290 0.64186 -2.25152 -4.80719
Kinetic 19037.40764 19120.85111 18898.99611 -20.10722 -37.22747 -98.16446
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.3650781 -160.4383177 -227.5452429 3.4049924 10.0688704 -21.3466944
in kB -62.3713549 -50.9599535 -72.2750972 1.0815263 3.1981710 -6.7803413
external PRESSURE = -61.8688018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.398E+02 0.332E+02 0.435E+02 -.431E+02 -.358E+02 -.468E+02 0.331E+01 0.260E+01 0.332E+01 0.517E-05 -.382E-04 -.541E-03
0.339E+02 -.170E+02 -.139E+02 -.371E+02 0.185E+02 0.184E+02 0.320E+01 -.149E+01 -.441E+01 -.505E-04 0.298E-03 -.528E-03
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-----------------------------------------------------------------------------------------------
-.170E+02 0.165E+02 0.271E+02 0.123E-11 0.306E-12 0.387E-12 0.171E+02 -.165E+02 -.270E+02 0.166E-01 -.637E-02 -.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64264 1.48093 17.06614 0.002509 -0.000715 0.002840
4.49260 1.47524 6.57980 -0.006856 -0.002061 -0.003196
16.87290 4.72164 0.64529 -0.001815 -0.000423 0.004536
5.32114 4.12246 5.04026 0.003535 -0.000453 0.002958
1.67942 1.81326 9.00168 0.001089 -0.000085 -0.002067
4.78503 1.79700 13.44475 0.006941 -0.009551 -0.005382
1.61103 4.66709 10.60874 0.001735 0.001978 0.000442
4.59883 4.61668 11.98062 0.000517 -0.001032 0.005478
0.26200 7.88248 17.00786 0.000009 -0.000647 0.001777
4.32837 7.12890 6.13946 0.005920 -0.003082 0.001664
1.15715 10.23279 2.23014 -0.002062 0.005555 0.002335
4.20256 9.48778 3.75108 0.004664 0.002606 -0.004272
1.46107 6.44469 7.93409 0.002500 -0.008176 -0.000888
4.91820 6.83834 14.41354 0.008791 -0.002009 -0.005863
5.05013 9.97896 13.84690 -0.004571 0.001945 -0.006071
1.38404 13.25065 0.04774 0.008643 -0.000632 -0.002640
4.47353 13.77798 7.04368 -0.010103 0.002968 0.000993
1.68374 15.88256 2.18951 -0.004114 -0.003585 -0.001680
4.12533 15.98357 4.64079 -0.002340 -0.003965 -0.008257
1.45739 14.59342 7.97559 -0.000271 0.004605 0.000846
4.39366 13.02532 14.77613 -0.001174 -0.000347 -0.002635
1.58103 16.18444 10.72205 0.000613 -0.001549 0.002175
4.61866 15.86525 12.36285 0.003513 -0.000839 -0.001958
6.87209 2.10421 15.67950 0.002648 -0.001574 -0.008091
9.96477 1.59509 6.51707 -0.005937 0.003120 0.006049
7.04909 5.23122 2.92762 -0.000088 0.001204 0.001030
9.73475 4.05736 4.25701 -0.006931 0.003058 -0.001392
7.25250 1.45385 8.41332 -0.001549 -0.003865 -0.006450
9.84292 2.03845 14.59541 0.006214 -0.000553 -0.009963
7.49549 4.33579 9.97645 0.011183 -0.006331 0.011735
9.77791 4.37208 12.41388 0.013838 -0.020569 -0.020630
7.22437 6.99772 0.31202 -0.008897 0.001561 0.009808
9.96755 7.34731 5.63456 0.009722 0.005898 0.011658
6.97854 9.88453 1.99860 -0.007607 0.012449 -0.005623
9.73313 10.16984 3.86316 -0.000923 0.000228 -0.003842
7.63149 6.85314 7.88071 0.006010 0.002423 0.003944
7.61017 11.17419 11.29958 -0.002701 0.005005 -0.004300
10.24140 11.37285 12.83808 0.001814 0.009411 0.010171
7.14760 12.18983 16.58964 0.015359 0.008127 -0.000931
10.22772 13.24677 6.56326 -0.003796 -0.004222 0.001090
7.10787 15.96751 3.31529 -0.014175 0.001984 -0.013502
9.98296 15.98395 4.67291 -0.004113 -0.004442 0.004394
7.45277 13.64372 8.59951 0.003424 -0.002720 -0.008153
10.19342 13.78697 14.74794 -0.006473 -0.010442 0.004579
7.32928 16.13962 10.58570 -0.006165 0.003028 -0.004697
9.55608 16.50345 12.99210 0.003285 -0.012842 0.007714
12.30007 1.14861 16.68701 0.000097 -0.001987 -0.003832
15.94752 1.31390 7.49058 0.000095 -0.001640 -0.004928
14.06671 3.25449 1.45565 0.002983 -0.003087 -0.004455
15.37188 2.99109 4.61811 -0.001437 -0.000760 -0.004312
12.89473 1.79713 8.93090 0.001397 -0.001606 -0.002745
15.41910 0.14888 15.53569 -0.002893 -0.000180 0.002086
12.99819 3.86506 11.40189 0.002231 -0.003347 -0.004407
15.87185 5.01674 12.22713 0.005371 0.003530 -0.002873
13.22591 8.02474 16.93301 -0.003710 -0.000276 0.003590
16.98362 5.51880 5.53617 -0.000731 0.002236 0.001630
12.13067 10.55338 1.51064 -0.005799 0.004984 -0.000957
16.78692 10.30873 5.12059 -0.001992 0.000341 -0.006954
15.25678 8.16952 14.35786 -0.003578 0.003218 -0.001811
12.33290 12.14073 11.06564 0.002423 0.000426 -0.002664
14.89784 11.26809 12.90467 0.000078 -0.004626 0.008428
12.58931 13.57096 16.80026 0.000773 0.006060 -0.010131
16.01868 13.07512 6.76155 -0.004907 -0.000762 -0.001650
11.94694 16.25927 1.98660 0.003846 0.002668 0.002016
14.34794 13.41702 4.27121 -0.004162 0.001819 0.007786
13.15884 13.25527 8.45782 -0.001650 0.000284 0.002634
15.62311 13.28454 15.23716 0.000590 -0.004835 0.008632
13.61321 15.77142 10.64718 0.001792 0.005687 -0.004881
16.15792 15.95128 12.69739 0.002330 -0.002999 0.001451
1.36692 0.56711 1.54961 0.005355 0.000532 0.000030
0.90575 3.41681 0.01574 0.001412 -0.000600 0.003824
4.02184 5.42906 5.36628 -0.004326 0.000264 -0.007870
3.20606 2.14335 7.86492 0.002194 0.000109 0.001677
5.79530 5.01896 10.57113 -0.005944 -0.000042 -0.002723
17.04694 9.11461 1.21462 0.001688 0.002396 -0.003101
2.77613 9.21455 2.49233 -0.009294 0.000865 0.005852
2.81386 7.56478 7.26067 0.004706 0.005748 -0.000662
17.12418 8.38814 9.13748 0.003854 0.003352 -0.003130
3.96066 11.55834 13.54602 -0.003684 0.001524 -0.002250
6.41970 10.12576 12.42938 -0.001799 0.003723 -0.002648
16.91470 8.50559 15.24121 -0.008619 -0.003130 0.005704
1.45011 12.02945 1.55138 0.009049 0.003016 -0.000459
4.78773 14.81011 13.98900 0.005975 -0.002420 0.004161
3.11860 15.33520 11.36184 0.002365 0.000651 0.004256
3.00792 12.98132 16.23906 0.003099 0.001159 0.001862
10.47571 5.76164 4.69606 -0.003781 0.001445 0.010005
11.49869 4.95517 11.70169 0.001265 -0.001983 -0.000981
8.53362 2.91950 15.57561 0.006850 0.005671 -0.004470
10.14574 11.46187 5.54210 0.007529 0.003327 0.003551
5.80529 7.27529 7.38584 0.007175 0.001069 -0.002060
6.47059 6.74874 15.62286 -0.003120 -0.002226 0.004730
6.87614 12.26461 9.84595 -0.001135 -0.003579 -0.009343
8.78618 12.88432 15.52632 -0.021259 -0.007033 0.006184
15.83619 1.43953 5.57823 -0.010107 0.002988 -0.001852
15.29080 2.54422 2.70363 -0.009387 0.000741 -0.004082
14.65453 2.32069 8.38989 0.005841 0.004196 0.008215
11.64129 2.01503 7.39520 -0.005471 0.003689 0.001565
12.69065 0.12828 9.88029 -0.001805 -0.005548 -0.009953
15.37389 6.33680 13.63612 0.006896 -0.002849 -0.002912
13.54438 0.36901 15.51343 -0.001897 -0.000817 -0.006842
11.74965 6.99234 7.66640 -0.002183 -0.005315 0.000305
14.65504 9.40026 13.02636 -0.009045 0.001016 0.001316
11.79384 11.93553 0.23498 0.001201 0.001828 -0.003471
15.58361 14.27300 5.41713 -0.003114 -0.004337 0.004559
12.64512 14.64685 1.25220 0.008193 -0.000441 0.006352
16.37126 14.38587 13.79260 -0.001433 -0.002866 0.013029
6.79990 4.16607 6.13693 -0.010501 0.000419 -0.005335
3.44732 2.11581 14.68148 -0.006706 0.001858 0.006003
3.40494 6.40231 15.40750 -0.005033 0.000979 0.000051
4.69182 9.80280 15.71164 0.007233 0.001346 -0.004367
1.37493 15.81642 6.57966 -0.002473 0.000506 -0.000794
7.08975 6.82575 3.84343 0.002493 -0.000302 0.001509
7.62096 10.48377 15.85222 -0.001664 -0.009257 0.001851
7.41337 15.85033 1.53281 -0.003696 -0.001666 0.001723
15.55625 16.72478 8.03529 0.004626 -0.007108 0.001286
13.07591 4.75052 1.82560 -0.001849 0.001399 -0.006727
15.87314 16.00010 16.78848 0.002166 0.002077 0.000587
13.32631 2.60196 12.73718 0.002263 -0.000866 0.001302
0.54948 6.59107 4.23988 0.003409 0.002844 -0.005854
15.19010 9.39817 4.84042 0.001710 -0.001427 -0.002037
11.03171 13.47329 10.75092 -0.006443 0.005558 -0.003062
15.23197 13.02010 2.66837 0.003040 0.000584 -0.002529
12.82807 15.26888 12.26785 0.003679 0.000551 0.001350
4.40758 11.95839 6.74012 0.005385 0.000289 -0.001092
8.12626 8.20781 9.04269 0.001952 -0.000727 0.002046
13.25205 17.02452 3.07944 0.002815 -0.000218 -0.002346
13.74771 3.77536 5.08816 -0.009811 0.005155 0.000447
11.37357 6.90310 15.33205 0.002528 0.003285 0.001445
4.65627 2.62654 5.40471 -0.001106 0.007401 -0.000631
5.77324 4.27572 3.43398 -0.002396 -0.001164 -0.005047
0.34345 1.70473 8.04416 0.002063 -0.001437 0.003888
1.79584 0.52110 10.02592 -0.001281 0.004703 -0.001405
4.74844 3.01595 12.34458 0.004007 0.005887 -0.005220
1.51125 3.14442 9.98732 0.004032 0.006534 0.002541
4.95667 5.61850 13.24664 0.008288 -0.000407 -0.004638
2.96530 4.81192 11.54699 -0.010074 0.004391 -0.003869
16.29393 1.39601 16.27106 0.002513 0.005259 0.002145
16.82357 6.26376 0.05911 -0.001251 0.000998 0.002160
4.31907 8.26976 4.89556 0.000005 0.008477 -0.005953
5.63079 9.69062 2.96176 -0.006996 -0.006470 0.003705
0.95050 5.35312 6.79609 -0.007271 0.001173 -0.011331
1.85218 5.69162 9.33350 0.000967 0.007898 -0.000647
4.76388 8.29062 13.57754 -0.001420 0.001797 -0.001429
0.07996 7.35291 8.19627 0.004202 0.002261 -0.002200
4.27925 14.66003 5.60906 -0.002834 -0.001118 -0.000050
1.66180 14.75125 0.95011 0.002477 -0.001506 -0.007257
4.07833 0.13800 5.63524 -0.003146 0.007218 0.000977
5.62372 16.05940 3.83875 -0.013619 -0.001456 0.011598
3.01410 15.90938 3.37478 -0.002243 -0.000158 -0.005120
3.08261 14.09710 7.95045 -0.002214 0.008053 0.002298
0.23051 13.47381 7.69865 -0.004982 -0.007185 -0.006427
1.10856 15.18608 9.47010 -0.000145 0.005294 0.005544
4.55215 0.32334 12.75947 0.001031 0.005672 -0.000487
5.90860 15.72616 11.29733 0.003464 0.002975 -0.006678
16.98440 13.16330 16.30622 0.004348 -0.001214 0.005638
9.65627 2.88663 5.48006 -0.005217 -0.005608 0.006211
8.38592 4.29001 3.32048 0.001479 -0.002603 0.006797
8.63075 1.34585 7.47195 0.000080 -0.001997 -0.002009
5.92503 1.23481 7.41074 0.002051 0.002948 -0.005500
7.23045 0.30433 9.59127 -0.000651 -0.003317 -0.001208
10.15852 2.86550 13.20833 0.000510 0.001868 -0.001077
7.20249 2.90250 9.15934 -0.002061 0.003886 0.000017
9.15650 5.38670 13.44020 -0.004334 0.020656 0.016735
8.72654 4.10683 11.03885 -0.011067 0.003102 -0.002855
6.25196 1.79563 14.17908 0.003005 -0.000846 0.004182
6.87452 5.68091 1.33147 -0.008568 -0.002622 -0.000868
9.83670 8.69267 4.65488 -0.003758 -0.002248 0.002027
7.03227 8.42256 1.15387 0.000768 -0.002197 -0.002812
10.91438 10.33794 2.66837 0.000797 -0.002545 -0.001537
8.28048 10.10173 3.07367 0.008337 0.007232 -0.002297
8.65159 6.97944 6.56518 -0.000249 -0.002170 -0.007118
7.85595 5.44087 8.74916 0.000463 0.003707 -0.004350
10.10843 10.05171 13.80226 -0.000629 -0.002103 0.004246
10.83861 12.62492 13.70583 0.011178 -0.007495 -0.016125
11.31508 10.95775 11.63366 0.006949 -0.000392 -0.006206
8.79300 11.87719 12.23239 -0.003886 -0.004037 -0.001931
8.85492 6.92482 0.04221 -0.008386 -0.001630 0.014857
6.86885 11.19382 1.06586 -0.015631 -0.008111 0.003384
10.27259 14.61569 5.54749 -0.000003 0.007913 -0.005757
10.18943 0.20797 5.54982 0.000750 -0.004422 -0.002964
10.69209 16.02984 3.16044 -0.004747 0.000876 -0.000521
8.30989 15.92934 4.34585 0.013519 0.000891 0.000711
8.82153 13.37585 7.56610 0.004830 0.004199 -0.001892
6.01063 14.02984 7.72867 -0.002032 -0.001979 -0.005049
9.76222 15.09300 13.81431 0.001800 0.011912 -0.011292
7.81079 14.92733 9.56803 0.002320 -0.004216 0.001877
9.32641 0.52581 14.12302 -0.003858 0.006077 0.010278
8.39015 16.36929 11.82383 -0.001907 0.004840 0.000490
5.76811 12.65908 15.62278 -0.002255 -0.003907 0.007653
11.64903 0.18603 0.72474 0.002174 -0.011605 0.012003
13.23685 2.28344 0.45879 0.003421 -0.001373 0.002653
16.60397 4.08193 4.83025 0.002777 -0.008410 -0.001369
12.61843 3.04129 10.00262 -0.002830 0.002677 0.007852
0.18339 5.10731 11.38872 -0.001761 -0.000383 -0.000670
14.50060 4.72935 11.30553 0.014695 0.005680 0.007478
11.14889 1.80281 15.69985 0.007454 -0.000408 0.005402
14.29064 7.45525 0.94515 0.008339 -0.003875 -0.009314
12.46762 9.25954 0.51209 0.011002 -0.006980 0.006192
16.43051 11.67948 5.98549 -0.000080 0.000853 0.001294
0.41530 10.55805 3.71505 0.007571 0.004594 -0.003952
15.60081 6.13488 6.19147 -0.008241 -0.008282 -0.012966
11.21137 7.80085 6.62291 0.007852 0.001857 0.007085
15.25486 11.88708 14.40798 -0.001990 -0.002712 0.002480
16.25200 11.55392 11.98037 -0.001045 0.002136 -0.002955
13.64119 12.04821 12.11464 -0.005402 0.001340 -0.003578
14.09406 8.35332 15.56670 0.003228 0.002292 -0.000270
12.17210 6.83504 16.52573 -0.019906 -0.006554 -0.006855
14.57407 12.94209 7.62628 0.001429 -0.004005 0.006652
11.72891 13.33874 7.47259 0.001974 -0.001890 -0.000805
12.95376 11.99037 9.51837 0.008030 -0.006917 -0.003535
13.51046 14.60744 9.39301 0.000610 -0.009413 -0.006134
15.85528 17.08451 13.91621 0.002435 0.005395 -0.008938
0.46337 16.23821 11.96093 -0.010081 0.001978 0.003921
15.14049 16.00657 11.36133 0.012508 0.003165 0.001304
14.17390 13.51705 16.12004 0.005263 -0.000949 0.000624
11.53064 14.18926 15.68088 0.001563 0.000425 0.006727
16.92658 4.80176 2.12423 0.003588 -0.002932 0.005632
1.60659 0.97801 16.06620 0.004293 0.003971 -0.004072
3.93615 10.74119 4.48616 0.010995 0.002317 0.000840
0.19975 8.00204 10.18752 -0.001729 -0.007413 -0.006983
1.71846 7.63092 17.04530 -0.002474 -0.006392 0.014050
16.09188 8.76526 9.12276 0.000347 -0.004867 0.005631
6.95782 0.80711 16.42926 0.010203 -0.002830 0.004656
5.90680 2.96884 16.43419 0.003305 0.006256 0.004759
10.71498 3.42691 3.32051 -0.004739 0.001229 0.005789
8.33236 10.11084 10.56379 -0.003398 -0.008448 0.002501
7.06289 13.35998 0.40389 0.019689 -0.000668 0.003514
10.76974 16.86310 12.24390 0.005837 0.004040 0.000648
15.38068 4.12838 0.43190 0.005051 -0.000100 0.001154
16.09871 3.80865 13.07340 0.005638 -0.001312 0.000402
0.59996 9.55344 6.01674 -0.000354 0.009481 -0.000244
13.34496 10.76137 2.34185 -0.006445 -0.003124 0.004272
12.14430 7.65755 8.44867 -0.000153 -0.000491 0.002568
12.57971 6.37160 7.28685 0.007520 0.000076 -0.004092
13.16022 14.29930 4.08310 -0.003726 -0.000649 -0.007285
0.55502 15.53586 3.09583 -0.003962 -0.003497 -0.006851
13.80317 12.16758 4.87571 -0.004710 -0.008033 0.000465
0.91213 1.01486 2.45506 -0.007781 -0.000828 0.007904
1.87387 3.64488 0.50262 -0.011486 0.000828 -0.008778
3.25539 4.96319 6.00725 -0.007161 -0.005295 0.000400
2.78843 3.00153 7.29851 0.004234 -0.002996 0.007865
5.98305 6.10299 10.69092 0.000572 -0.006224 -0.003602
16.24048 9.77923 0.85601 0.000920 -0.010767 0.000465
2.41752 8.17586 2.61686 -0.002413 -0.005856 0.004998
2.23002 8.29527 6.66693 0.003473 -0.005594 0.009468
2.88747 11.35070 13.70919 -0.005566 -0.003325 -0.003174
5.78786 9.61567 11.66528 0.007671 0.002140 0.007848
0.56888 8.18007 14.59884 0.004360 -0.003997 -0.001650
0.85461 12.59243 2.29300 -0.005381 0.004683 0.004933
5.86080 14.88710 14.25402 -0.003809 0.002987 0.009121
2.69561 14.46342 11.89593 -0.004207 -0.010245 0.002611
3.06510 11.88177 16.38578 -0.001731 -0.002055 -0.005419
10.74278 6.10283 3.67459 -0.002861 0.000770 0.003275
11.29243 5.48943 10.75610 -0.003924 -0.002590 0.005642
8.43302 3.90494 15.07097 0.004390 -0.005254 0.005873
11.19701 11.12770 5.65323 0.002974 0.003866 -0.002557
5.85743 8.38003 7.49711 -0.001289 -0.000072 -0.001672
6.78825 5.69412 15.47821 -0.003748 0.000084 0.001986
6.41257 11.46366 9.23437 -0.000497 0.005258 -0.004498
9.36451 11.94822 15.64265 -0.004925 0.009254 -0.007960
16.80791 1.09438 5.17857 0.002026 -0.001373 0.006153
15.21458 1.45028 2.63704 -0.002484 -0.003154 -0.000510
14.56160 3.34748 7.99805 -0.001749 -0.002217 0.004283
12.32923 1.81149 6.54986 0.005070 -0.004917 -0.009421
11.94779 16.72723 9.26958 -0.000479 0.007688 0.002093
15.89086 5.83468 14.48116 -0.008773 -0.000431 -0.006491
13.32961 0.90969 14.57547 -0.003503 -0.004098 0.002622
13.56349 9.21614 13.02717 -0.010203 0.001422 -0.001075
11.54694 11.36002 16.46233 0.000201 -0.001017 0.004384
15.14635 15.18876 5.83408 -0.009280 0.008091 0.006112
12.40967 13.88959 2.02061 0.001197 -0.004901 0.007166
16.66580 13.56163 13.11520 -0.000147 -0.001435 0.002782
2.37404 1.03835 1.51230 0.005633 0.000007 -0.000967
1.00962 3.64714 16.09293 0.001409 0.005476 0.005793
3.51578 5.62247 4.40488 -0.002941 -0.002082 0.002340
3.91526 2.61331 8.57740 -0.006757 -0.000951 -0.010644
5.20767 4.94087 9.63496 0.002060 0.002377 0.010677
16.57069 8.53266 2.02437 -0.002407 -0.001056 0.002842
3.26750 9.21747 1.49926 -0.001538 0.004508 -0.005614
3.19921 8.15089 8.11544 -0.000280 0.000129 -0.010691
4.05572 11.91799 12.50798 0.001607 0.003234 -0.003723
7.14814 9.33005 12.68784 -0.006184 0.002173 -0.001693
17.00937 9.60590 15.31866 -0.001751 0.000055 0.007635
2.49475 12.22362 1.87316 -0.002783 -0.003217 0.004930
4.29363 15.48049 14.72276 -0.008689 0.007722 -0.000313
3.56060 14.90299 10.44584 0.000925 -0.002699 -0.012456
3.65700 13.35957 17.05789 -0.003752 -0.009480 -0.004696
11.45464 5.51918 5.15501 -0.012915 0.004336 -0.004009
11.77047 5.74331 12.42731 0.004983 -0.002352 -0.004490
8.87535 3.09855 16.60879 0.009865 0.004313 -0.005957
9.61065 10.85715 6.29934 -0.006674 -0.005437 0.002100
5.27842 6.97211 8.31508 0.002027 -0.004668 0.008288
7.25882 7.30202 15.07485 0.006793 0.000975 -0.003277
6.01070 12.82249 10.25858 -0.003272 0.008859 -0.006451
8.25060 12.70069 14.56739 0.009056 0.001856 0.007650
15.11076 0.65335 5.29475 -0.002261 0.001733 -0.002377
16.30800 2.77648 2.34258 0.006772 0.001952 0.007053
15.10667 2.46634 9.39205 0.000601 0.001067 -0.004986
11.58158 3.12280 7.40370 0.001682 0.002515 -0.002407
12.09252 0.48474 10.74299 -0.004516 0.001990 0.001639
14.32674 5.97464 13.72499 0.002768 -0.004724 0.000446
13.18052 16.49020 15.31722 -0.003137 0.003832 -0.005216
15.00630 9.02085 12.04963 0.001774 -0.002911 -0.002129
10.81387 12.38170 0.50268 -0.002333 0.003772 0.003979
16.46475 14.55679 4.82303 0.010659 0.000333 -0.003500
13.71797 14.84881 1.43046 -0.002192 0.002942 0.004997
0.18077 14.69700 14.29602 -0.007111 -0.006370 0.000468
6.48140 4.19529 7.18434 -0.002632 -0.000560 0.008387
7.37150 3.24151 6.00104 0.003145 -0.003355 -0.003105
7.48285 5.00386 5.97036 0.001502 -0.000642 -0.004099
3.54457 3.12790 15.10075 0.003476 -0.001221 -0.007076
2.45642 2.02511 14.21372 0.007137 -0.001962 0.002828
3.50261 1.39853 15.51065 0.002831 -0.004168 -0.007781
3.31128 7.05050 16.28565 -0.001624 0.008149 -0.010176
2.47782 6.45174 14.81759 0.005711 0.004207 -0.000620
3.52896 5.37034 15.77331 -0.001500 0.004833 -0.008414
5.13124 8.91284 16.17565 0.000987 -0.000060 -0.004550
4.88627 10.66132 16.35553 -0.000994 0.002039 -0.002766
3.59698 9.63704 15.66895 0.009346 0.001148 -0.003031
0.37667 16.21622 6.39159 -0.000458 0.005014 0.004103
2.05840 16.65605 6.74716 -0.003593 -0.002815 0.002339
1.68751 15.29355 5.66304 0.003469 -0.002853 -0.003166
6.22555 7.42224 3.53655 -0.000284 -0.004507 0.003582
7.07699 6.73651 4.93146 -0.009329 -0.002205 0.000566
7.97988 7.40472 3.56325 0.000389 -0.002322 -0.005965
6.93518 9.68723 16.13027 0.007187 -0.001933 0.006364
7.73808 10.50849 14.76173 0.013210 0.003724 0.002604
8.60199 10.19644 16.26258 -0.000498 0.004032 -0.004589
7.23510 14.79266 1.19244 -0.005388 -0.001010 -0.000206
6.72484 16.49915 0.97322 -0.004334 -0.001398 -0.002746
8.45465 16.11541 1.30779 -0.004729 0.003232 0.004116
16.17176 15.91825 7.63968 0.003868 0.000829 -0.003866
15.66656 16.69295 9.12937 -0.007626 -0.001795 0.000055
14.50658 16.49601 7.79944 0.004627 -0.000252 0.006078
12.24076 4.41040 2.46126 -0.001424 -0.001307 0.002599
13.63627 5.53370 2.35015 -0.004429 -0.002427 -0.006741
12.64794 5.17668 0.90480 0.005254 0.003009 0.006887
16.93316 15.72499 16.75457 0.005070 -0.005132 -0.002598
15.26211 15.09836 16.81351 -0.000717 0.001856 0.001801
15.75176 16.50819 0.60433 -0.002939 0.001159 0.002910
14.24990 2.03689 12.54521 0.007203 -0.004582 -0.003601
13.42455 3.09184 13.71818 -0.002158 -0.002284 -0.000622
12.47287 1.91335 12.79096 0.001062 0.002581 0.002400
0.92958 7.53873 4.64619 -0.010479 -0.001593 -0.000349
1.38247 6.07973 3.73654 -0.000317 -0.003349 -0.002245
16.93513 6.82397 3.44250 0.003288 0.001930 0.007694
14.56697 9.91007 4.09230 0.005167 -0.000547 -0.000324
15.35841 8.36879 4.49692 0.000488 -0.003092 -0.007972
14.61204 9.34235 5.77498 -0.001057 0.005670 0.006144
11.33533 14.37818 10.22513 0.001830 0.002664 -0.010909
10.36815 12.91786 10.06629 0.000125 0.004369 -0.002046
10.42349 13.75844 11.61144 -0.003996 -0.001231 0.002583
15.69117 13.91874 2.23049 -0.003013 0.001622 -0.000679
16.04002 12.31142 2.89746 -0.009902 0.001237 0.000982
14.58992 12.55240 1.91332 0.004976 -0.001464 0.003126
13.38701 14.41651 12.67943 -0.001044 0.002983 -0.001446
13.00366 16.12887 12.93336 0.003299 -0.002204 -0.006127
11.77141 15.03361 12.31127 0.005534 0.004576 0.001696
3.45643 11.65421 6.28650 0.001879 0.000732 0.005931
5.22889 11.60486 6.10417 0.004139 0.002494 -0.008166
4.48942 11.45852 7.71823 -0.010413 -0.001049 -0.001355
9.15562 8.06262 9.40164 0.005613 0.007480 0.000225
8.07179 9.19368 8.56006 0.009728 0.002557 0.000110
7.47381 8.22446 9.92650 -0.005493 -0.002532 0.008779
13.35470 16.44377 4.00546 -0.000434 0.000693 0.005054
14.22843 17.02538 2.57832 0.009508 0.000435 -0.008432
12.97752 0.90467 3.34759 -0.001488 0.002065 0.006295
13.67384 3.94994 6.16763 0.002280 -0.006071 -0.000685
13.66962 4.75717 4.60089 -0.001529 0.000532 -0.003027
12.88823 3.16620 4.77107 -0.001088 -0.001782 0.003157
15.80946 6.68467 6.98021 0.003712 0.013183 0.013664
10.99071 6.33312 8.12198 -0.006530 -0.002584 0.014943
0.65457 9.22514 8.95151 0.004547 0.001752 -0.003496
16.09014 11.86203 11.07350 0.000964 -0.003296 0.011279
10.09197 9.17547 13.38377 0.001526 -0.006253 -0.005383
9.08676 6.43859 16.39558 0.007788 -0.000394 0.002349
15.03255 6.92083 0.60079 -0.005499 0.007874 0.010354
10.63195 7.71283 15.40715 -0.006409 -0.000983 0.008183
12.00729 7.08590 14.44840 0.004472 -0.001278 -0.014066
10.85175 5.94902 15.17657 -0.002913 -0.002586 0.008743
-----------------------------------------------------------------------------------
total drift: 0.069220 -0.016441 0.062631
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4834271842 eV
energy without entropy= -2279.5071710203 energy(sigma->0) = -2279.49134180
d Force = 0.9399853E-03[ 0.431E-03, 0.145E-02] d Energy = 0.9574234E-03-0.174E-04
d Force = 0.1055840E+01[ 0.105E+01, 0.106E+01] d Ewald = 0.1055841E+01-0.626E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000957 1 .order -0.000940 -0.001449 -0.000431
(g-gl).g = 0.364E-02 g.g = 0.347E-02 gl.gl = 0.663E-02
g(Force) = 0.347E-02 g(Stress)= 0.000E+00 ortho =-0.722E-04
gamma = 0.54821
trial = 0.42201
opt step = 0.60100 (harmonic = 0.60100) maximal distance =0.00206794
next E = -2279.483501 (d E = -0.00103)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5473313E-04 (-0.2401444E-02)
number of electron 1204.0000377 magnetization
augmentation part 54.0322968 magnetization
free energy = -0.227948348223E+04 energy without entropy= -0.227950723722E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4787248E-04 (-0.6136722E-04)
number of electron 1204.0000377 magnetization
augmentation part 54.0323479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
0.9483
free energy = -0.227948353010E+04 energy without entropy= -0.227950729895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.8960735E-05 (-0.1397843E-05)
number of electron 1204.0000377 magnetization
augmentation part 54.0323479 magnetization
free energy = -0.227948352114E+04 energy without entropy= -0.227950730161E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4929 2 -89.9774 3 -90.2994 4 -88.6817 5 -89.6460
6 -88.8954 7 -90.0162 8 -89.2632 9 -89.2511 10 -88.8352
11 -89.0622 12 -88.8657 13 -89.4107 14 -88.7261 15 -88.5913
16 -89.8686 17 -89.9104 18 -90.1342 19 -91.0085 20 -89.6031
21 -88.6633 22 -89.4850 23 -89.0049 24 -88.1872 25 -90.1270
26 -89.0560 27 -89.2930 28 -90.0637 29 -89.0941 30 -89.1709
31 -87.6654 32 -89.1431 33 -89.3368 34 -89.1577 35 -90.0080
36 -88.8486 37 -88.5449 38 -89.2793 39 -87.9788 40 -90.6577
41 -91.3717 42 -90.9603 43 -90.1176 44 -88.9752 45 -89.8624
46 -89.1778 47 -90.1120 48 -88.5439 49 -90.4919 50 -89.1383
51 -88.8774 52 -89.3145 53 -88.5540 54 -89.3760 55 -89.4672
56 -89.2673 57 -89.2448 58 -88.9798 59 -89.0404 60 -89.4027
61 -89.4610 62 -89.4745 63 -89.7236 64 -89.7948 65 -88.0719
66 -90.4211 67 -90.2058 68 -89.2880 69 -89.8243 70 -54.0364
71 -54.2553 72 -52.8451 73 -53.4334 74 -52.8698 75 -53.3196
76 -53.0795 77 -53.0808 78 -54.7522 79 -52.7260 80 -52.9717
81 -53.3601 82 -53.2351 83 -52.9014 84 -52.8273 85 -53.0971
86 -53.2021 87 -52.2499 88 -52.4804 89 -53.6612 90 -53.0837
91 -52.8008 92 -53.3774 93 -51.8705 94 -53.3709 95 -54.1969
96 -52.8646 97 -53.4085 98 -53.1003 99 -53.3679 100 -53.2713
101 -54.3859 102 -53.1373 103 -53.0882 104 -53.1407 105 -53.3679
106 -53.3447 107 -52.5690 108 -52.8818 109 -52.7253 110 -52.5295
111 -53.1317 112 -52.4181 113 -51.6031 114 -54.5327 115 -52.8284
116 -53.7461 117 -53.1733 118 -52.6500 119 -53.3533 120 -52.8698
121 -52.7889 122 -53.1616 123 -52.6509 124 -53.1169 125 -52.6260
126 -53.6034 127 -53.3846 128 -54.0553 129 -75.3063 130 -75.0467
131 -75.2980 132 -75.4291 133 -75.0663 134 -75.3791 135 -74.9181
136 -75.2279 137 -75.7024 138 -76.5109 139 -75.1850 140 -74.9380
141 -75.5619 142 -75.5556 143 -74.6247 144 -75.6822 145 -75.9757
146 -75.6561 147 -75.9789 148 -77.2848 149 -76.0978 150 -75.5414
151 -75.5234 152 -75.3279 153 -75.1218 154 -75.2120 155 -75.5479
156 -75.5433 157 -75.2845 158 -75.6375 159 -75.5723 160 -75.4316
161 -74.3832 162 -75.1637 163 -71.5258 164 -74.4261 165 -74.9828
166 -74.9913 167 -75.3274 168 -74.8454 169 -75.3941 170 -75.0138
171 -75.2502 172 -74.8966 173 -75.2567 174 -74.9152 175 -75.1538
176 -75.1230 177 -74.6758 178 -73.5104 179 -76.0596 180 -76.0071
181 -76.1058 182 -77.2551 183 -75.6394 184 -75.5341 185 -75.1782
186 -75.4041 187 -75.0811 188 -75.3763 189 -74.1916 190 -75.8357
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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
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.240 0.003 0.016 -0.019 0.006 0.030 -0.036
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.036 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.486 -3.327 0.131 -0.991 -1.045 -0.053 0.389 0.450
-3.327 1.623 -0.113 0.562 0.848 0.040 -0.210 -0.329
0.131 -0.113 3.300 0.095 -0.264 -0.843 -0.019 0.059
-0.991 0.562 0.095 3.630 0.605 -0.019 -0.939 -0.297
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0.389 -0.210 -0.019 -0.939 -0.293 0.003 0.258 0.123
0.450 -0.329 0.059 -0.297 -1.329 -0.012 0.123 0.419
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5197.41964 -8300.29764 -4975.49870 652.93786 -1730.42701 971.48897
Hartree 13010.89949 10483.45538 12495.30899 419.62165 -1733.60210 487.36649
E(xc) -4966.89404 -4968.54280 -4965.61579 1.45979 0.59875 1.31876
Local -22766.97808-17181.29481-22394.20108 -1038.78531 3516.78215 -1384.77156
n-local -577.64825 -580.89884 -542.07265 -12.36502 -3.76723 6.23660
augment 254.66551 256.65866 245.90238 0.64172 -2.25234 -4.80434
Kinetic 19037.36349 19120.82049 18898.97832 -20.11671 -37.22639 -98.36351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.3746434 -160.4626772 -227.5616422 3.3939756 10.1058197 -21.5285929
in kB -62.3743931 -50.9676908 -72.2803060 1.0780270 3.2099071 -6.8381177
external PRESSURE = -61.8741300 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
-0.042875000 0.000000000 17.150000000 0.000145774 0.000000000 0.058309402
length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.171E+02 0.166E+02 0.271E+02 -.227E-11 -.293E-11 -.597E-12 0.171E+02 -.166E+02 -.270E+02 0.319E-01 0.563E-02 -.505E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64270 1.48100 17.06611 -0.000811 -0.000100 0.004671
4.49256 1.47526 6.57971 -0.007482 -0.001852 -0.003160
16.87289 4.72159 0.64533 -0.002668 0.000315 0.005931
5.32101 4.12250 5.04014 0.005680 -0.000709 0.006383
1.67943 1.81334 9.00169 0.001375 -0.002331 -0.001270
4.78502 1.79708 13.44467 0.007150 -0.015239 -0.005123
1.61101 4.66714 10.60880 0.003972 0.005074 -0.000642
4.59884 4.61669 11.98062 -0.000406 -0.000720 0.006734
0.26204 7.88246 17.00794 -0.000001 -0.001139 0.002411
4.32836 7.12887 6.13944 0.006142 -0.002621 0.001468
1.15710 10.23282 2.23018 -0.001899 0.005536 0.001447
4.20267 9.48777 3.75102 0.002227 0.002491 -0.002820
1.46115 6.44470 7.93413 0.000644 -0.009451 -0.002600
4.91819 6.83832 14.41351 0.010256 0.001712 -0.007285
5.05006 9.97903 13.84681 -0.003163 0.000692 -0.005419
1.38411 13.25058 0.04773 0.008302 0.000573 -0.002464
4.47337 13.77804 7.04374 -0.003741 0.001103 -0.001405
1.68372 15.88252 2.18944 -0.002536 -0.002675 -0.003717
4.12523 15.98358 4.64082 -0.000048 -0.005612 -0.013195
1.45738 14.59344 7.97557 -0.000389 0.004302 0.002655
4.39348 13.02534 14.77607 0.006707 -0.001205 0.002059
1.58102 16.18451 10.72206 0.001125 -0.003374 0.004273
4.61879 15.86524 12.36279 -0.001694 -0.001671 0.000196
6.87223 2.10422 15.67962 0.001825 -0.003468 -0.009142
9.96465 1.59505 6.51718 -0.001964 0.006212 0.001466
7.04895 5.23120 2.92758 0.001098 0.000346 0.003142
9.73464 4.05734 4.25713 -0.008404 0.005204 -0.004410
7.25259 1.45388 8.41326 -0.007472 -0.006893 -0.009610
9.84309 2.03860 14.59516 0.002088 -0.009604 0.003425
7.49565 4.33568 9.97662 0.001828 -0.003755 0.001041
9.77790 4.37210 12.41398 0.017642 -0.022630 -0.025233
7.22441 6.99767 0.31212 -0.011720 0.005235 0.011153
9.96758 7.34732 5.63467 0.010094 0.007855 0.011424
6.97841 9.88437 1.99865 -0.005460 0.025342 -0.013701
9.73318 10.16987 3.86317 -0.004793 0.000864 -0.006289
7.63159 6.85319 7.88067 0.005258 0.004117 0.006071
7.61000 11.17416 11.29944 0.002388 0.009306 0.002035
10.24149 11.37280 12.83801 -0.002498 0.013325 0.016122
7.14765 12.18981 16.58965 0.015490 0.007809 0.000767
10.22777 13.24678 6.56322 -0.004675 -0.004739 0.002583
7.10765 15.96754 3.31544 -0.002655 0.000808 -0.025421
9.98300 15.98401 4.67293 -0.005327 -0.005448 0.002837
7.45281 13.64375 8.59954 0.002238 -0.005814 -0.012847
10.19328 13.78694 14.74788 -0.002032 -0.013044 0.009412
7.32925 16.13966 10.58567 -0.007964 0.001218 -0.006080
9.55615 16.50376 12.99207 -0.001308 -0.030781 0.012240
12.30015 1.14858 16.68698 -0.001297 -0.002518 -0.002789
15.94740 1.31384 7.49059 0.003874 0.000096 -0.004666
14.06666 3.25444 1.45556 0.006838 0.000902 -0.000072
15.37175 2.99108 4.61812 0.000229 -0.001269 -0.006195
12.89469 1.79718 8.93098 0.003968 -0.005784 -0.007183
15.41911 0.14885 15.53560 -0.002520 0.000291 0.004333
12.99830 3.86511 11.40191 0.000666 -0.007847 -0.007553
15.87189 5.01677 12.22711 0.005767 0.002679 -0.002773
13.22595 8.02464 16.93297 -0.003925 0.002485 0.010563
16.98355 5.51879 5.53602 0.001587 0.002422 0.006811
12.13065 10.55336 1.51062 -0.003913 0.007752 0.002831
16.78695 10.30874 5.12053 -0.002314 -0.000179 -0.005877
15.25661 8.16949 14.35799 0.001110 0.004590 -0.004016
12.33286 12.14075 11.06555 0.005308 -0.000789 -0.000014
14.89794 11.26807 12.90470 -0.008947 -0.005451 0.013707
12.58945 13.57085 16.80044 -0.004174 0.009338 -0.017142
16.01863 13.07510 6.76156 -0.004054 -0.001343 -0.001138
11.94696 16.25917 1.98662 0.004282 0.005279 0.002219
14.34787 13.41704 4.27117 -0.005329 0.002697 0.008737
13.15887 13.25525 8.45779 -0.002949 -0.001640 0.004745
15.62310 13.28451 15.23722 0.000575 -0.004601 0.008558
13.61325 15.77138 10.64713 0.002333 0.006519 -0.005136
16.15795 15.95126 12.69744 0.002412 -0.002735 0.000412
1.36697 0.56719 1.54960 0.003756 -0.001757 0.000237
0.90573 3.41688 0.01588 0.002184 -0.001055 0.000446
4.02169 5.42915 5.36603 -0.004567 -0.003318 -0.002163
3.20607 2.14327 7.86494 0.002625 0.004789 0.001506
5.79518 5.01884 10.57113 -0.003618 0.004162 -0.002777
17.04690 9.11467 1.21457 0.002858 -0.000387 -0.001077
2.77602 9.21451 2.49236 -0.008568 0.003364 0.008209
2.81389 7.56471 7.26067 0.004066 0.009902 -0.001436
17.12422 8.38803 9.13745 0.006704 0.007825 -0.005422
3.96058 11.55840 13.54591 -0.004033 0.001161 -0.002026
6.41962 10.12585 12.42942 -0.002379 0.000216 -0.005274
16.91465 8.50570 15.24139 -0.010364 -0.008448 0.004743
1.45026 12.02947 1.55143 0.007235 0.003016 0.000491
4.78787 14.81015 13.98909 0.003653 -0.001888 0.003515
3.11855 15.33500 11.36182 0.003689 0.005166 0.005103
3.00791 12.98135 16.23899 0.004673 -0.000930 0.003797
10.47561 5.76167 4.69624 -0.003597 0.000934 0.008417
11.49872 4.95504 11.70172 0.000314 0.002644 -0.002442
8.53378 2.91942 15.57570 0.007195 0.012143 -0.010620
10.14582 11.46188 5.54208 0.005356 0.003641 0.003769
5.80536 7.27535 7.38588 0.007889 -0.001472 -0.003887
6.47063 6.74871 15.62292 -0.004483 -0.002434 0.006494
6.87614 12.26454 9.84573 -0.001734 -0.001664 -0.008137
8.78607 12.88435 15.52633 -0.020131 -0.008888 0.002635
15.83593 1.43949 5.57828 -0.007236 0.003662 -0.001173
15.29074 2.54414 2.70363 -0.010752 0.003497 -0.002949
14.65462 2.32058 8.38993 0.004785 0.008503 0.011643
11.64132 2.01515 7.39516 -0.008349 0.000447 0.003310
12.69059 0.12822 9.88014 -0.001539 -0.003983 -0.007832
15.37396 6.33673 13.63608 0.005072 -0.002303 -0.001949
13.54428 0.36894 15.51340 -0.001310 -0.001394 -0.010389
11.74979 6.99232 7.66672 -0.007703 -0.007080 -0.011019
14.65484 9.40023 13.02636 -0.007353 0.000585 0.001014
11.79382 11.93552 0.23489 0.001118 0.001628 -0.000545
15.58351 14.27305 5.41722 -0.002311 -0.006309 0.002790
12.64521 14.64680 1.25228 0.008731 -0.000628 0.007305
16.37123 14.38594 13.79275 -0.001169 -0.005735 0.011701
6.79994 4.16600 6.13693 -0.013926 0.002257 -0.005156
3.44731 2.11574 14.68129 -0.003909 0.003897 0.010503
3.40492 6.40243 15.40721 -0.004009 -0.000795 0.006421
4.69200 9.80281 15.71156 0.005133 0.001923 -0.005621
1.37483 15.81648 6.57975 -0.001853 -0.001914 -0.003222
7.08960 6.82571 3.84341 0.008711 -0.001388 0.002831
7.62123 10.48384 15.85235 -0.008772 -0.015459 -0.000532
7.41300 15.85033 1.53276 0.000779 -0.000266 0.005117
15.55616 16.72483 8.03533 0.009838 -0.011901 0.000322
13.07601 4.75064 1.82546 -0.006913 -0.004401 -0.003668
15.87322 16.00006 16.78850 0.001691 0.004059 -0.000674
13.32639 2.60192 12.73724 0.002466 0.001289 -0.001509
0.54918 6.59115 4.23992 0.014089 -0.000191 -0.007360
15.19012 9.39823 4.84011 0.004006 -0.004278 0.005901
11.03166 13.47318 10.75061 -0.008119 0.012717 0.004195
15.23174 13.02000 2.66839 0.010639 0.005897 -0.003380
12.82821 15.26887 12.26776 0.002807 0.002014 0.004946
4.40732 11.95840 6.74017 0.015922 0.000850 -0.003205
8.12660 8.20789 9.04269 -0.006900 -0.003441 0.004516
13.25208 17.02455 3.07965 0.004248 -0.001754 -0.009526
13.74765 3.77527 5.08800 -0.010126 0.008609 0.002829
11.37336 6.90306 15.33193 0.009610 0.004992 0.004404
4.65602 2.62664 5.40468 -0.000897 0.007278 -0.001034
5.77301 4.27581 3.43391 -0.001417 -0.001177 -0.005964
0.34349 1.70478 8.04416 -0.001121 -0.002329 0.002335
1.79583 0.52114 10.02602 -0.001165 0.006917 -0.002547
4.74842 3.01594 12.34459 0.003768 0.008812 -0.007039
1.51135 3.14452 9.98730 0.003957 0.006188 0.002679
4.95684 5.61855 13.24664 0.007973 -0.002247 -0.006276
2.96530 4.81207 11.54703 -0.009851 0.003937 -0.003504
16.29388 1.39610 16.27100 0.003603 0.004599 0.002276
16.82352 6.26371 0.05915 -0.001029 0.001443 0.002010
4.31914 8.26980 4.89561 0.000183 0.009066 -0.006797
5.63082 9.69056 2.96166 -0.010398 -0.007623 0.006220
0.95053 5.35310 6.79606 -0.008524 0.001738 -0.012453
1.85210 5.69177 9.33365 0.001085 0.007984 -0.001187
4.76377 8.29067 13.57747 -0.000897 0.000801 -0.000816
0.08004 7.35298 8.19617 0.005119 0.000753 -0.002654
4.27918 14.66004 5.60899 -0.003144 -0.001829 0.000888
1.66187 14.75122 0.95002 0.002293 -0.001292 -0.007022
4.07828 0.13799 5.63510 -0.003258 0.009256 0.001998
5.62390 16.05932 3.83877 -0.030755 -0.000699 0.018845
3.01410 15.90933 3.37461 -0.001099 -0.000023 -0.003447
3.08275 14.09718 7.95043 -0.007859 0.010220 0.004170
0.23061 13.47368 7.69864 -0.005270 -0.006741 -0.006722
1.10856 15.18620 9.47009 -0.000323 0.003799 0.003758
4.55208 0.32332 12.75936 0.001398 0.007924 0.000245
5.90846 15.72623 11.29732 0.009201 0.003349 -0.010622
16.98438 13.16333 16.30629 0.005281 -0.001789 0.005978
9.65606 2.88667 5.47996 -0.004433 -0.010147 0.010689
8.38572 4.28992 3.32046 0.003476 -0.002905 0.007739
8.63079 1.34589 7.47199 -0.000740 -0.002669 -0.001799
5.92496 1.23478 7.41053 0.006161 0.002976 -0.003268
7.23045 0.30433 9.59112 -0.000533 -0.005026 -0.000306
10.15852 2.86545 13.20849 0.001781 0.007290 -0.009762
7.20249 2.90240 9.15916 -0.000931 0.009803 0.003561
9.15680 5.38684 13.44019 -0.007537 0.021837 0.018994
8.72652 4.10677 11.03875 -0.005291 0.002186 0.003537
6.25191 1.79560 14.17903 0.006378 0.000024 0.008426
6.87435 5.68087 1.33151 -0.008282 -0.001453 -0.002459
9.83666 8.69265 4.65482 -0.003756 -0.002974 0.002970
7.03223 8.42274 1.15394 0.001813 -0.010699 -0.006679
10.91440 10.33790 2.66839 0.000539 -0.002498 -0.001724
8.28038 10.10193 3.07349 0.012483 0.006946 0.000843
8.65159 6.97942 6.56520 0.000944 -0.001910 -0.008523
7.85583 5.44099 8.74914 0.000836 -0.000875 -0.000679
10.10857 10.05163 13.80224 -0.000584 -0.003083 0.003075
10.83882 12.62483 13.70593 0.008732 -0.009484 -0.017450
11.31502 10.95783 11.63375 0.010987 -0.001099 -0.010601
8.79305 11.87732 12.23238 -0.007400 -0.006687 -0.005012
8.85494 6.92469 0.04253 -0.010841 0.002293 0.020686
6.86840 11.19379 1.06561 -0.014258 -0.014362 0.009651
10.27259 14.61565 5.54747 0.000027 0.009760 -0.006888
10.18943 0.20794 5.54985 0.000593 -0.002205 -0.001281
10.69210 16.02988 3.16042 -0.004978 0.000630 0.000337
8.30987 15.92937 4.34560 0.018014 0.000956 0.004765
8.82156 13.37594 7.56607 0.005345 0.003989 -0.001905
6.01069 14.02989 7.72855 -0.003570 -0.002618 -0.004944
9.76230 15.09272 13.81433 -0.001290 0.026575 -0.020541
7.81072 14.92714 9.56809 0.002428 0.000965 0.005470
9.32638 0.52570 14.12307 -0.002803 0.013206 0.012978
8.39003 16.36935 11.82384 0.000358 0.005708 0.001821
5.76818 12.65901 15.62298 -0.009389 -0.002143 0.002952
11.64909 0.18587 0.72458 0.002385 -0.011790 0.014192
13.23699 2.28342 0.45886 0.000234 -0.005289 -0.001149
16.60396 4.08190 4.83025 0.000825 -0.010467 -0.002112
12.61843 3.04120 10.00246 -0.002641 0.009018 0.016077
0.18339 5.10723 11.38865 -0.003177 0.000287 0.000226
14.50057 4.72936 11.30552 0.016431 0.006361 0.007834
11.14897 1.80285 15.69988 0.006711 0.000297 0.003613
14.29088 7.45533 0.94528 0.004797 -0.002598 -0.012846
12.46771 9.25964 0.51223 0.013238 -0.013415 0.001877
16.43046 11.67948 5.98540 -0.000511 0.001532 0.001518
0.41532 10.55805 3.71507 0.008223 0.005008 -0.004939
15.60084 6.13501 6.19133 -0.009832 -0.012990 -0.018446
11.21141 7.80098 6.62305 0.009320 -0.000021 0.009726
15.25488 11.88710 14.40805 -0.002043 -0.003796 0.001774
16.25192 11.55379 11.98078 0.002831 0.008691 -0.022866
13.64123 12.04831 12.11472 -0.006852 0.000974 -0.005287
14.09412 8.35329 15.56677 0.000885 0.001984 0.001152
12.17205 6.83501 16.52573 -0.021719 -0.007136 -0.008842
14.57411 12.94204 7.62643 0.002723 -0.004216 0.005233
11.72890 13.33864 7.47257 0.002909 -0.001613 -0.000539
12.95386 11.99027 9.51839 0.008092 -0.005525 -0.005081
13.51049 14.60736 9.39304 0.000674 -0.009204 -0.006577
15.85528 17.08452 13.91615 0.002374 0.005723 -0.008732
0.46336 16.23824 11.96094 -0.009937 0.001895 0.003942
15.14053 16.00662 11.36134 0.012319 0.002892 0.000866
14.17388 13.51692 16.12000 0.005831 -0.000651 0.001714
11.53069 14.18938 15.68096 0.001631 -0.001932 0.008201
16.92675 4.80165 2.12428 0.003154 -0.002750 0.005160
1.60658 0.97812 16.06631 0.005952 0.003318 -0.006117
3.93647 10.74124 4.48616 0.010878 0.001846 0.000248
0.19994 8.00195 10.18741 -0.002305 -0.008303 -0.005353
1.71851 7.63078 17.04574 -0.002944 -0.006409 0.013347
16.09194 8.76510 9.12261 -0.000452 -0.004430 0.006743
6.95808 0.80715 16.42937 0.009790 -0.003163 0.004690
5.90703 2.96889 16.43416 0.002217 0.007067 0.005730
10.71491 3.42686 3.32070 -0.004602 0.001623 0.005320
8.33217 10.11078 10.56396 -0.002468 -0.009959 0.000989
7.06350 13.35996 0.40390 0.019079 -0.000431 0.004095
10.76973 16.86316 12.24414 0.009515 0.005330 -0.002197
15.38066 4.12835 0.43189 0.005734 0.000077 0.001143
16.09900 3.80871 13.07339 0.004917 -0.001332 0.000112
0.60014 9.55363 6.01680 -0.001619 0.009660 -0.001049
13.34495 10.76129 2.34214 -0.008697 -0.003002 0.002222
12.14443 7.65736 8.44874 0.002022 0.004231 0.007971
12.57970 6.37157 7.28701 0.008260 -0.000192 -0.004135
13.16008 14.29929 4.08284 -0.002796 -0.001280 -0.006502
0.55498 15.53579 3.09553 -0.005296 -0.003955 -0.005318
13.80323 12.16755 4.87558 -0.005303 -0.008333 0.001113
0.91216 1.01486 2.45505 -0.008200 -0.000718 0.008232
1.87389 3.64496 0.50270 -0.011846 0.000766 -0.009131
3.25534 4.96298 6.00713 -0.005010 -0.003010 -0.001434
2.78831 3.00159 7.29854 0.005899 -0.005949 0.009456
5.98313 6.10299 10.69090 -0.000431 -0.009960 -0.003745
16.24037 9.77901 0.85584 -0.000403 -0.009010 0.000471
2.41755 8.17585 2.61691 -0.003325 -0.007758 0.005167
2.22985 8.29528 6.66693 0.006024 -0.008365 0.011471
2.88742 11.35058 13.70890 -0.006157 -0.003017 -0.002399
5.78777 9.61565 11.66522 0.009645 0.003564 0.010329
0.56872 8.18003 14.59903 0.005293 -0.003859 -0.002601
0.85465 12.59259 2.29292 -0.005133 0.003707 0.004584
5.86079 14.88711 14.25449 -0.002483 0.003180 0.008548
2.69573 14.46326 11.89586 -0.005826 -0.012195 0.003849
3.06503 11.88171 16.38562 -0.001764 -0.000190 -0.005705
10.74257 6.10288 3.67470 -0.002711 0.000438 0.004098
11.29217 5.48942 10.75607 -0.002378 -0.004665 0.008905
8.43298 3.90506 15.07091 0.005226 -0.011218 0.009350
11.19702 11.12788 5.65343 0.005035 0.002533 -0.003308
5.85742 8.38001 7.49711 -0.001258 0.002348 -0.001403
6.78818 5.69409 15.47825 -0.003273 -0.000874 0.002011
6.41242 11.46377 9.23415 -0.000774 0.004182 -0.005293
9.36454 11.94825 15.64264 -0.006421 0.010868 -0.008451
16.80783 1.09440 5.17889 0.000855 -0.000928 0.005501
15.21450 1.45029 2.63701 -0.002273 -0.005401 -0.000634
14.56146 3.34746 7.99809 -0.000754 -0.004490 0.004951
12.32907 1.81143 6.54985 0.007111 -0.005181 -0.011342
11.94761 16.72742 9.26942 -0.000810 0.006382 0.001916
15.89088 5.83468 14.48121 -0.009028 -0.000864 -0.007047
13.32927 0.90975 14.57546 -0.001850 -0.005538 0.004661
13.56331 9.21628 13.02690 -0.010997 0.001070 -0.000132
11.54677 11.36000 16.46236 0.000699 -0.001358 0.002844
15.14630 15.18881 5.83405 -0.010114 0.009582 0.007113
12.40981 13.88950 2.02064 0.000887 -0.004885 0.007706
16.66566 13.56158 13.11530 -0.000258 0.000451 0.004178
2.37410 1.03823 1.51253 0.007295 0.001365 -0.001837
1.00945 3.64729 16.09298 0.001789 0.004826 0.007889
3.51554 5.62238 4.40480 -0.003983 -0.000971 -0.000502
3.91542 2.61334 8.57737 -0.008915 -0.002450 -0.012444
5.20743 4.94091 9.63500 0.003159 0.001754 0.010794
16.57075 8.53259 2.02436 -0.002041 0.000123 0.001762
3.26720 9.21756 1.49931 0.000141 0.004149 -0.007951
3.19943 8.15095 8.11536 -0.001480 -0.000906 -0.011750
4.05556 11.91807 12.50788 0.002358 0.003195 -0.003979
7.14813 9.33008 12.68794 -0.007704 0.004132 -0.002490
17.00937 9.60585 15.31882 -0.001530 0.004142 0.007776
2.49481 12.22353 1.87350 -0.002110 -0.002664 0.004098
4.29357 15.48067 14.72261 -0.008795 0.006975 -0.000097
3.56031 14.90298 10.44572 0.002657 -0.003753 -0.013800
3.65713 13.35944 17.05792 -0.005497 -0.010140 -0.006696
11.45459 5.51937 5.15517 -0.013068 0.003616 -0.004534
11.77072 5.74330 12.42732 0.003570 -0.004469 -0.006304
8.87580 3.09861 16.60873 0.009565 0.004140 -0.004818
9.61070 10.85700 6.29919 -0.006608 -0.004491 0.002423
5.27874 6.97204 8.31514 0.000485 -0.004777 0.009361
7.25878 7.30195 15.07487 0.008165 0.001861 -0.003991
6.01078 12.82270 10.25824 -0.002896 0.007713 -0.006060
8.25041 12.70068 14.56732 0.011151 0.002208 0.010384
15.11064 0.65338 5.29450 -0.003214 0.000363 -0.001946
16.30801 2.77649 2.34296 0.007623 0.002016 0.005487
15.10698 2.46635 9.39213 -0.001724 0.000299 -0.008425
11.58164 3.12280 7.40361 0.001539 0.005342 -0.002601
12.09257 0.48482 10.74292 -0.004134 0.001024 0.000759
14.32675 5.97447 13.72476 0.004237 -0.004103 0.001020
13.18039 16.49010 15.31701 -0.002699 0.005626 -0.004135
15.00616 9.02072 12.04964 0.001915 -0.002334 -0.001309
10.81392 12.38183 0.50255 -0.002227 0.003543 0.004447
16.46478 14.55676 4.82326 0.010318 0.000411 -0.003992
13.71796 14.84900 1.43083 -0.001864 0.002144 0.004017
0.18075 14.69681 14.29633 -0.007016 -0.005726 -0.000444
6.48157 4.19527 7.18442 -0.003196 -0.000638 0.007219
7.37157 3.24151 6.00114 0.003825 -0.004950 -0.004066
7.48286 5.00384 5.97042 0.001765 -0.000668 -0.004694
3.54472 3.12787 15.10065 0.002718 -0.003191 -0.008058
2.45647 2.02510 14.21367 0.004571 -0.002390 0.001891
3.50284 1.39847 15.51053 0.002067 -0.003486 -0.009148
3.31142 7.05067 16.28549 -0.002070 0.006538 -0.013040
2.47781 6.45182 14.81741 0.004355 0.004488 -0.001621
3.52899 5.37041 15.77321 -0.002231 0.007680 -0.009809
5.13133 8.91289 16.17569 0.001221 -0.000514 -0.005243
4.88636 10.66130 16.35549 -0.000780 0.002904 -0.002586
3.59710 9.63707 15.66872 0.010743 0.001233 -0.002363
0.37663 16.21631 6.39149 -0.000943 0.005234 0.004758
2.05839 16.65599 6.74729 -0.003067 -0.001614 0.002189
1.68742 15.29350 5.66309 0.003258 -0.001638 -0.001609
6.22555 7.42212 3.53646 -0.003883 -0.001917 0.003115
7.07702 6.73646 4.93147 -0.010382 -0.002176 -0.000425
7.97986 7.40468 3.56328 -0.001672 -0.003659 -0.005921
6.93524 9.68715 16.13035 0.011822 0.002960 0.005015
7.73810 10.50859 14.76176 0.014221 0.003450 0.005060
8.60215 10.19645 16.26270 0.001601 0.003609 -0.004299
7.23497 14.79266 1.19243 -0.005513 -0.001700 -0.000430
6.72469 16.49912 0.97299 -0.005303 -0.000547 -0.002883
8.45450 16.11546 1.30815 -0.008290 0.002308 0.003488
16.17183 15.91826 7.63967 0.001331 0.004026 -0.002513
15.66662 16.69290 9.12940 -0.008448 -0.001553 -0.000271
14.50661 16.49595 7.79938 0.002658 -0.000476 0.006317
12.24075 4.41037 2.46123 0.002130 0.000073 0.000049
13.63626 5.53365 2.35015 -0.002704 -0.000001 -0.005921
12.64783 5.17675 0.90481 0.005443 0.003949 0.005377
16.93320 15.72489 16.75473 0.005731 -0.005350 -0.003383
15.26212 15.09840 16.81345 -0.001177 0.000938 0.002272
15.75190 16.50819 0.60432 -0.003602 0.001300 0.003286
14.24992 2.03684 12.54532 0.008333 -0.005421 -0.004230
13.42470 3.09175 13.71820 -0.002579 -0.001634 0.000730
12.47294 1.91340 12.79087 -0.000175 0.001286 0.003047
0.92953 7.53874 4.64626 -0.011659 -0.002247 -0.000671
1.38243 6.07963 3.73666 -0.005517 -0.000123 0.000059
16.93510 6.82401 3.44248 0.000292 0.003010 0.005005
14.56693 9.91001 4.09224 0.002556 0.002023 -0.004050
15.35832 8.36877 4.49684 0.000683 -0.002677 -0.008428
14.61227 9.34248 5.77496 -0.000046 0.005748 0.002801
11.33529 14.37826 10.22497 0.001315 0.000332 -0.010335
10.36799 12.91799 10.06613 -0.001963 0.001932 -0.004535
10.42354 13.75844 11.61144 -0.001200 -0.003105 -0.002390
15.69108 13.91885 2.23055 -0.005469 -0.003344 0.001310
16.03996 12.31143 2.89766 -0.011930 0.002276 -0.000185
14.58988 12.55239 1.91325 0.003532 -0.002889 0.001944
13.38713 14.41651 12.67952 -0.002043 0.003681 -0.002540
13.00391 16.12896 12.93334 0.002318 -0.004826 -0.008543
11.77147 15.03371 12.31113 0.006735 0.004449 0.002201
3.45644 11.65419 6.28643 -0.002704 -0.000807 0.004580
5.22890 11.60497 6.10416 -0.000348 0.004382 -0.005234
4.48945 11.45845 7.71820 -0.011583 -0.001113 -0.000900
9.15572 8.06279 9.40188 0.009842 0.007050 0.000635
8.07184 9.19367 8.56010 0.010673 0.004792 -0.000669
7.47387 8.22438 9.92648 -0.002807 -0.002387 0.005392
13.35491 16.44384 4.00549 -0.000662 -0.001348 0.008738
14.22840 17.02537 2.57831 0.008188 0.000616 -0.007427
12.97761 0.90464 3.34764 -0.002407 0.004632 0.007371
13.67413 3.94981 6.16757 0.001081 -0.006257 -0.002203
13.66948 4.75719 4.60085 -0.001138 -0.000987 -0.002505
12.88813 3.16619 4.77100 -0.001479 -0.002452 0.003335
15.80957 6.68454 6.97998 0.004620 0.018030 0.020362
10.99076 6.33310 8.12204 -0.006661 -0.002716 0.016236
0.65465 9.22520 8.95158 0.002293 -0.000896 -0.003107
16.09004 11.86203 11.07359 0.004312 -0.008644 0.026498
10.09201 9.17538 13.38373 0.001427 -0.004964 -0.005002
9.08661 6.43875 16.39590 0.010896 -0.004567 -0.004485
15.03271 6.92080 0.60091 -0.005246 0.007627 0.010077
10.63186 7.71274 15.40704 -0.008578 0.001306 0.008768
12.00709 7.08587 14.44830 0.004262 -0.001462 -0.013837
10.85166 5.94907 15.17656 -0.004978 -0.006390 0.008257
-----------------------------------------------------------------------------------
total drift: 0.068419 -0.008688 0.071412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4835211391 eV
energy without entropy= -2279.5073016085 energy(sigma->0) = -2279.49144796
d Force = 0.9949175E-04[ 0.160E-04, 0.183E-03] d Energy = 0.9395492E-04 0.554E-05
d Force = 0.4470457E+00[ 0.447E+00, 0.447E+00] d Ewald = 0.4470456E+00 0.113E-07
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5876842E-03 (-0.1022044E-01)
number of electron 1204.0000376 magnetization
augmentation part 54.0317793 magnetization
free energy = -0.227948411778E+04 energy without entropy= -0.227950783707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1800033E-03 (-0.2377009E-03)
number of electron 1204.0000376 magnetization
augmentation part 54.0320836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9336
0.9336
free energy = -0.227948429779E+04 energy without entropy= -0.227950802767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2632813E-04 (-0.7214236E-05)
number of electron 1204.0000376 magnetization
augmentation part 54.0319389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
1.0363 1.8184
free energy = -0.227948427146E+04 energy without entropy= -0.227950800054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8508126E-05 (-0.5315566E-05)
number of electron 1204.0000376 magnetization
augmentation part 54.0319389 magnetization
free energy = -0.227948426295E+04 energy without entropy= -0.227950798681E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4922 2 -89.9774 3 -90.2981 4 -88.6810 5 -89.6460
6 -88.8963 7 -90.0149 8 -89.2629 9 -89.2502 10 -88.8351
11 -89.0605 12 -88.8631 13 -89.4110 14 -88.7261 15 -88.5906
16 -89.8678 17 -89.9103 18 -90.1339 19 -91.0085 20 -89.6052
21 -88.6644 22 -89.4862 23 -89.0069 24 -88.1881 25 -90.1270
26 -89.0558 27 -89.2928 28 -90.0653 29 -89.0954 30 -89.1727
31 -87.6716 32 -89.1419 33 -89.3362 34 -89.1571 35 -90.0078
36 -88.8474 37 -88.5450 38 -89.2792 39 -87.9792 40 -90.6579
41 -91.3736 42 -90.9567 43 -90.1176 44 -88.9812 45 -89.8628
46 -89.1786 47 -90.1129 48 -88.5448 49 -90.4912 50 -89.1378
51 -88.8788 52 -89.3156 53 -88.5561 54 -89.3748 55 -89.4692
56 -89.2661 57 -89.2452 58 -88.9797 59 -89.0407 60 -89.4012
61 -89.4613 62 -89.4743 63 -89.7227 64 -89.7930 65 -88.0722
66 -90.4198 67 -90.2052 68 -89.2898 69 -89.8225 70 -54.0364
71 -54.2532 72 -52.8444 73 -53.4327 74 -52.8688 75 -53.3179
76 -53.0785 77 -53.0794 78 -54.7519 79 -52.7267 80 -52.9707
81 -53.3607 82 -53.2344 83 -52.9031 84 -52.8301 85 -53.0966
86 -53.2011 87 -52.2526 88 -52.4799 89 -53.6613 90 -53.0839
91 -52.8008 92 -53.3775 93 -51.8739 94 -53.3715 95 -54.1965
96 -52.8648 97 -53.4099 98 -53.1022 99 -53.3672 100 -53.2719
101 -54.3865 102 -53.1384 103 -53.0891 104 -53.1426 105 -53.3666
106 -53.3438 107 -52.5702 108 -52.8807 109 -52.7241 110 -52.5285
111 -53.1332 112 -52.4174 113 -51.6026 114 -54.5338 115 -52.8287
116 -53.7455 117 -53.1745 118 -52.6514 119 -53.3513 120 -52.8703
121 -52.7892 122 -53.1608 123 -52.6514 124 -53.1167 125 -52.6264
126 -53.6034 127 -53.3836 128 -54.0547 129 -75.3052 130 -75.0450
131 -75.2985 132 -75.4292 133 -75.0667 134 -75.3787 135 -74.9181
136 -75.2271 137 -75.7017 138 -76.5093 139 -75.1829 140 -74.9372
141 -75.5627 142 -75.5556 143 -74.6237 144 -75.6820 145 -75.9754
146 -75.6555 147 -75.9786 148 -77.2856 149 -76.0979 150 -75.5430
151 -75.5231 152 -75.3296 153 -75.1238 154 -75.2134 155 -75.5475
156 -75.5422 157 -75.2849 158 -75.6387 159 -75.5728 160 -75.4332
161 -74.3877 162 -75.1645 163 -71.5235 164 -74.4317 165 -74.9844
166 -74.9901 167 -75.3271 168 -74.8446 169 -75.3940 170 -75.0140
171 -75.2491 172 -74.8965 173 -75.2561 174 -74.9187 175 -75.1521
176 -75.1235 177 -74.6748 178 -73.5113 179 -76.0583 180 -76.0051
181 -76.1029 182 -77.2540 183 -75.6403 184 -75.5335 185 -75.1816
186 -75.4040 187 -75.0817 188 -75.3757 189 -74.1916 190 -75.8358
191 -76.5032 192 -75.7144 193 -74.8919 194 -75.5014 195 -75.0291
196 -75.3980 197 -75.4709 198 -75.4162 199 -75.4974 200 -75.3634
201 -75.2652 202 -75.1171 203 -75.4784 204 -75.4106 205 -75.4308
206 -75.3616 207 -75.1671 208 -75.6304 209 -75.5953 210 -75.3837
211 -75.4297 212 -75.5162 213 -75.3725 214 -75.3328 215 -75.5224
216 -75.1568 217 -36.7724 218 -35.8205 219 -35.1549 220 -36.9822
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226 -34.9193 227 -34.0029 228 -35.2873 229 -37.6225 230 -35.2364
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236 -36.0064 237 -35.4138 238 -37.6604 239 -37.9877 240 -36.9233
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261 -37.3359 262 -38.0768 263 -36.8581 264 -37.2443 265 -36.9831
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276 -37.1848 277 -36.8310 278 -37.2248 279 -36.9565 280 -37.0534
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286 -36.8100 287 -36.8222 288 -37.1089 289 -36.1675 290 -36.6178
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321 -36.9612 322 -37.1359 323 -36.3417 324 -36.4447 325 -36.4134
326 -35.5514 327 -35.5407 328 -35.5317 329 -37.6981 330 -38.0713
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371 -39.1945 372 -36.7036 373 -37.0075 374 -39.7529 375 -39.5607
376 -38.9466 377 -39.7415 378 -36.3309 379 -36.4861 380 -36.1856
E-fermi : 0.8006 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5197.23856 -8301.06761 -4976.03697 652.75746 -1730.73230 972.33504
Hartree 13010.62128 10482.96730 12494.95773 419.36734 -1733.34969 487.39707
E(xc) -4966.87755 -4968.52623 -4965.59979 1.45904 0.60007 1.32043
Local -22766.81002-17180.07387-22393.33773 -1038.33172 3516.73602 -1385.42515
n-local -577.66195 -580.91952 -542.09026 -12.34478 -3.79843 6.26373
augment 254.66063 256.65647 245.90031 0.64102 -2.24884 -4.81326
Kinetic 19037.21552 19120.74912 18898.94974 -20.14541 -37.17738 -98.66465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4537832 -160.5774632 -227.6201041 3.4029401 10.0294530 -21.5867854
in kB -62.3995302 -51.0041502 -72.2988753 1.0808744 3.1856508 -6.8566013
external PRESSURE = -61.9008519 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 -0.042875000 0.058309402 0.000000000 0.000145774
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
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length of vectors
17.150053594 17.150000000 17.150053594 0.058309585 0.058309038 0.058309585
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.171E+02 0.165E+02 0.270E+02 0.163E-11 0.320E-12 -.457E-12 0.172E+02 -.165E+02 -.269E+02 0.111E-02 0.696E-02 0.955E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.64277 1.48111 17.06617 -0.001609 0.000693 0.003548
4.49232 1.47525 6.57950 -0.004523 0.002133 -0.003454
16.87282 4.72152 0.64551 -0.001093 0.002680 0.006003
5.32093 4.12255 5.04009 0.000910 0.001789 0.002100
1.67948 1.81342 9.00169 0.001269 0.000877 0.001474
4.78516 1.79687 13.44445 0.003297 -0.002392 0.000980
1.61107 4.66733 10.60889 0.000593 0.006546 -0.003008
4.59885 4.61670 11.98078 -0.003694 0.003597 -0.000046
0.26209 7.88242 17.00812 -0.000866 -0.003353 0.004184
4.32848 7.12877 6.13944 0.003509 0.002200 -0.003907
1.15699 10.23298 2.23029 -0.000349 0.004185 -0.003180
4.20290 9.48782 3.75087 -0.009187 0.002548 0.001409
1.46128 6.44450 7.93414 0.000800 -0.006181 -0.008113
4.91841 6.83831 14.41329 0.005342 0.004965 -0.003514
5.04987 9.97917 13.84656 0.000837 0.003259 -0.004212
1.38439 13.25049 0.04766 0.005798 0.001334 -0.000312
4.47303 13.77817 7.04379 0.005982 -0.001687 -0.005114
1.68363 15.88240 2.18926 0.000160 -0.001028 -0.007335
4.12507 15.98348 4.64059 -0.005361 -0.001832 -0.005018
1.45735 14.59355 7.97561 -0.007029 -0.000205 0.003472
4.39336 13.02535 14.77601 0.012428 -0.002410 0.007353
1.58105 16.18454 10.72216 -0.001541 0.001158 0.008028
4.61896 15.86519 12.36269 -0.002863 -0.001362 0.002338
6.87250 2.10415 15.67961 0.004964 -0.000859 -0.005413
9.96443 1.59513 6.51737 0.004788 0.001813 -0.007626
7.04874 5.23117 2.92759 0.000851 -0.001384 0.002892
9.73427 4.05742 4.25722 -0.004972 0.002024 0.001926
7.25256 1.45377 8.41296 -0.011677 -0.002456 -0.005655
9.84339 2.03862 14.59485 -0.002184 -0.011403 0.017868
7.49595 4.33543 9.97690 -0.018261 0.005764 -0.018055
9.77828 4.37162 12.41359 -0.004039 0.019812 0.013036
7.22422 6.99770 0.31253 -0.013115 0.003236 0.005430
9.96786 7.34750 5.63510 0.006299 0.008226 0.005681
6.97807 9.88469 1.99844 -0.001110 0.010934 -0.003284
9.73315 10.16994 3.86303 -0.003657 -0.002042 -0.003303
7.63185 6.85335 7.88075 0.004244 0.003275 0.003810
7.60978 11.17431 11.29925 0.005763 0.006245 0.004305
10.24158 11.37300 12.83824 -0.007924 -0.006101 -0.000069
7.14807 12.18995 16.58968 0.005431 0.000340 -0.002644
10.22774 13.24670 6.56320 -0.003213 -0.000895 -0.000850
7.10724 15.96760 3.31511 0.002192 0.001284 0.001083
9.98294 15.98398 4.67303 -0.001813 -0.001612 -0.004902
7.45293 13.64367 8.59930 -0.000731 -0.002741 -0.012217
10.19303 13.78661 14.74798 0.007890 -0.003448 0.004955
7.32901 16.13976 10.58549 0.004152 -0.002594 -0.002620
9.55624 16.50357 12.99229 -0.007835 -0.015190 0.003008
12.30025 1.14847 16.68687 -0.000802 -0.006246 0.006132
15.94729 1.31375 7.49050 0.005875 0.001534 0.000296
14.06673 3.25438 1.45542 0.006910 0.006556 0.002464
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16.93340 15.72462 16.75492 0.002613 -0.003727 -0.004117
15.26211 15.09848 16.81343 -0.000508 0.002039 0.002511
15.75204 16.50822 0.60438 -0.003441 0.000791 0.002047
14.25013 2.03665 12.54539 0.005366 -0.003810 -0.003796
13.42487 3.09158 13.71824 -0.002410 -0.000089 0.002624
12.47305 1.91351 12.79078 -0.001157 -0.000264 0.003235
0.92919 7.53870 4.64635 -0.009034 0.000875 0.000244
1.38223 6.07946 3.73686 -0.004801 0.001318 -0.001132
16.93505 6.82414 3.44256 -0.003542 0.003748 0.000143
14.56692 9.90995 4.09206 0.001358 0.003548 -0.005375
15.35820 8.36866 4.49652 0.000570 -0.000900 -0.006915
14.61263 9.34281 5.77500 0.002131 0.004901 -0.002533
11.33525 14.37839 10.22449 -0.000678 -0.002190 -0.007173
10.36771 12.91825 10.06578 -0.003102 0.000550 -0.004980
10.42359 13.75838 11.61138 -0.000508 -0.002257 -0.005109
15.69082 13.91895 2.23068 -0.004452 -0.004062 0.000869
16.03960 12.31149 2.89796 -0.007546 0.000049 -0.000396
14.58989 12.55231 1.91319 0.002627 -0.003049 0.001544
13.38727 14.41660 12.67961 -0.001337 0.002133 -0.002804
13.00435 16.12899 12.93313 0.002028 -0.002718 -0.006928
11.77172 15.03397 12.31097 0.006314 0.004016 0.002555
3.45639 11.65413 6.28641 -0.002190 -0.000625 0.004036
5.22892 11.60523 6.10404 -0.001876 0.004843 -0.003455
4.48923 11.45832 7.71814 -0.010388 -0.000860 -0.000993
9.15609 8.06321 9.40227 0.008671 0.005957 0.000005
8.07214 9.19376 8.56015 0.009992 0.003450 0.000663
7.47389 8.22420 9.92658 0.001233 -0.001652 0.000156
13.35522 16.44391 4.00574 -0.000927 -0.000660 0.006105
14.22855 17.02536 2.57815 0.004214 0.000974 -0.004690
12.97770 0.90469 3.34788 -0.001500 0.002394 0.005949
13.67460 3.94947 6.16742 -0.001538 -0.004378 0.000040
13.66923 4.75720 4.60074 -0.001772 0.000748 -0.002409
12.88794 3.16613 4.77096 -0.003344 -0.003054 0.003329
15.80986 6.68473 6.98007 -0.002665 -0.000611 -0.006977
10.99069 6.33301 8.12250 -0.004504 -0.001246 0.013345
0.65482 9.22526 8.95161 0.001804 -0.000568 -0.003436
16.08998 11.86185 11.07432 -0.000284 0.000362 -0.000771
10.09211 9.17513 13.38356 0.001260 0.002081 -0.002453
9.08662 6.43890 16.39631 0.005942 0.003929 0.009909
15.03284 6.92092 0.60133 0.011090 -0.004418 0.001309
10.63153 7.71263 15.40706 -0.007394 0.001974 0.007209
12.00688 7.08579 14.44782 0.000746 -0.001926 -0.007393
10.85141 5.94903 15.17672 -0.003805 -0.003470 0.005994
-----------------------------------------------------------------------------------
total drift: 0.068678 -0.011705 0.081236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.4842629511 eV
energy without entropy= -2279.5079868106 energy(sigma->0) = -2279.49217090
d Force = 0.7204639E-03[ 0.373E-03, 0.107E-02] d Energy = 0.7418120E-03-0.213E-04
d Force = 0.1127179E+01[ 0.113E+01, 0.113E+01] d Ewald = 0.1127178E+01 0.993E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000742 1 .order -0.000720 -0.001068 -0.000373
(g-gl).g = 0.213E-02 g.g = 0.228E-02 gl.gl = 0.347E-02
g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho = 0.894E-04
gamma = 0.61292
trial = 0.45781
opt step = 0.70372 (harmonic = 0.70372) maximal distance =0.00213185
next E = -2279.484342 (d E = -0.00082)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.8626566E-04 (-0.2990862E-02)
number of electron 1204.0000375 magnetization
augmentation part 54.0315990 magnetization
free energy = -0.227948435772E+04 energy without entropy= -0.227950804281E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5368961E-04 (-0.7227606E-04)
number of electron 1204.0000375 magnetization
augmentation part 54.0317683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
0.9607
free energy = -0.227948441141E+04 energy without entropy= -0.227950809967E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.8933464E-05 (-0.1911410E-05)
number of electron 1204.0000375 magnetization
augmentation part 54.0317683 magnetization
free energy = -0.227948440248E+04 energy without entropy= -0.227950808917E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4918 2 -89.9774 3 -90.2976 4 -88.6807 5 -89.6460
6 -88.8967 7 -90.0143 8 -89.2626 9 -89.2497 10 -88.8349
11 -89.0598 12 -88.8621 13 -89.4111 14 -88.7259 15 -88.5905
16 -89.8676 17 -89.9104 18 -90.1338 19 -91.0087 20 -89.6060
21 -88.6650 22 -89.4868 23 -89.0079 24 -88.1882 25 -90.1269
26 -89.0556 27 -89.2926 28 -90.0658 29 -89.0958 30 -89.1730
31 -87.6733 32 -89.1413 33 -89.3358 34 -89.1572 35 -90.0078
36 -88.8469 37 -88.5451 38 -89.2794 39 -87.9802 40 -90.6579
41 -91.3748 42 -90.9554 43 -90.1177 44 -88.9841 45 -89.8629
46 -89.1789 47 -90.1131 48 -88.5451 49 -90.4909 50 -89.1376
51 -88.8793 52 -89.3159 53 -88.5567 54 -89.3741 55 -89.4696
56 -89.2654 57 -89.2456 58 -88.9797 59 -89.0405 60 -89.4005
61 -89.4615 62 -89.4746 63 -89.7223 64 -89.7923 65 -88.0723
66 -90.4192 67 -90.2052 68 -89.2905 69 -89.8219 70 -54.0361
71 -54.2527 72 -52.8441 73 -53.4329 74 -52.8680 75 -53.3174
76 -53.0775 77 -53.0789 78 -54.7515 79 -52.7276 80 -52.9705
81 -53.3601 82 -53.2342 83 -52.9036 84 -52.8305 85 -53.0970
86 -53.2005 87 -52.2533 88 -52.4792 89 -53.6613 90 -53.0834
91 -52.8002 92 -53.3780 93 -51.8769 94 -53.3717 95 -54.1963
96 -52.8649 97 -53.4101 98 -53.1030 99 -53.3668 100 -53.2725
101 -54.3871 102 -53.1386 103 -53.0896 104 -53.1427 105 -53.3663
106 -53.3436 107 -52.5697 108 -52.8802 109 -52.7233 110 -52.5282
111 -53.1338 112 -52.4171 113 -51.6031 114 -54.5349 115 -52.8292
116 -53.7453 117 -53.1745 118 -52.6518 119 -53.3511 120 -52.8704
121 -52.7889 122 -53.1604 123 -52.6513 124 -53.1164 125 -52.6265
126 -53.6034 127 -53.3836 128 -54.0542 129 -75.3053 130 -75.0455
131 -75.2977 132 -75.4289 133 -75.0670 134 -75.3777 135 -74.9195
136 -75.2272 137 -75.7009 138 -76.5084 139 -75.1811 140 -74.9389
141 -75.5627 142 -75.5566 143 -74.6236 144 -75.6818 145 -75.9753
146 -75.6558 147 -75.9784 148 -77.2866 149 -76.0987 150 -75.5450
151 -75.5220 152 -75.3300 153 -75.1253 154 -75.2151 155 -75.5474
156 -75.5418 157 -75.2853 158 -75.6412 159 -75.5726 160 -75.4341
161 -74.3907 162 -75.1637 163 -71.5221 164 -74.4351 165 -74.9845
166 -74.9910 167 -75.3258 168 -74.8448 169 -75.3945 170 -75.0131
171 -75.2492 172 -74.8945 173 -75.2551 174 -74.9216 175 -75.1502
176 -75.1221 177 -74.6745 178 -73.5120 179 -76.0580 180 -76.0037
181 -76.1011 182 -77.2515 183 -75.6414 184 -75.5323 185 -75.1825
186 -75.4031 187 -75.0820 188 -75.3734 189 -74.1907 190 -75.8349
191 -76.5034 192 -75.7134 193 -74.8927 194 -75.5022 195 -75.0293
196 -75.3984 197 -75.4714 198 -75.4157 199 -75.4965 200 -75.3647
201 -75.2652 202 -75.1177 203 -75.4796 204 -75.4100 205 -75.4293
206 -75.3616 207 -75.1658 208 -75.6303 209 -75.5951 210 -75.3841
211 -75.4300 212 -75.5157 213 -75.3727 214 -75.3326 215 -75.5236
216 -75.1564 217 -36.7720 218 -35.8201 219 -35.1538 220 -36.9818
221 -35.7621 222 -37.0756 223 -35.1583 224 -35.0527 225 -35.4529
226 -34.9188 227 -34.0051 228 -35.2872 229 -37.6226 230 -35.2352
231 -35.4282 232 -35.4129 233 -36.6565 234 -36.6432 235 -35.6105
236 -36.0070 237 -35.4137 238 -37.6592 239 -37.9887 240 -36.9220
241 -37.1742 242 -36.7153 243 -37.0842 244 -37.0186 245 -37.0322
246 -36.5799 247 -36.7993 248 -37.2216 249 -37.0857 250 -36.5694
251 -36.8888 252 -36.9061 253 -37.0826 254 -36.1898 255 -36.1391
256 -36.8723 257 -37.0041 258 -36.4612 259 -37.1364 260 -36.0705
261 -37.3348 262 -38.0765 263 -36.8584 264 -37.2430 265 -36.9853
266 -37.1097 267 -37.1595 268 -37.0148 269 -36.8378 270 -37.2140
271 -37.2974 272 -36.9451 273 -37.7383 274 -37.9418 275 -36.9782
276 -37.1858 277 -36.8316 278 -37.2236 279 -36.9544 280 -37.0540
281 -36.5015 282 -36.6066 283 -37.2399 284 -37.0833 285 -36.7425
286 -36.8095 287 -36.8235 288 -37.1097 289 -36.1676 290 -36.6171
291 -36.8825 292 -37.0025 293 -36.3666 294 -37.0616 295 -36.0995
296 -37.4021 297 -38.2254 298 -36.9042 299 -37.1150 300 -36.9198
301 -37.1174 302 -37.2678 303 -37.0142 304 -36.9975 305 -37.1721
306 -37.4132 307 -37.1631 308 -36.5676 309 -36.5477 310 -36.6629
311 -36.7740 312 -36.7202 313 -36.7973 314 -36.5934 315 -36.6123
316 -36.6535 317 -36.3199 318 -36.1830 319 -36.5018 320 -37.0553
321 -36.9618 322 -37.1357 323 -36.3414 324 -36.4445 325 -36.4130
326 -35.5525 327 -35.5405 328 -35.5328 329 -37.6994 330 -38.0723
331 -38.0349 332 -36.8502 333 -36.7067 334 -36.8280 335 -37.5690
336 -37.4415 337 -37.1855 338 -37.1281 339 -37.1296 340 -37.2939
341 -36.4935 342 -36.5820 343 -36.4569 344 -37.1618 345 -37.2105
346 -37.2470 347 -36.6539 348 -36.6709 349 -36.6274 350 -36.6870
351 -36.6004 352 -36.5415 353 -37.0027 354 -36.9461 355 -36.9222
356 -36.5347 357 -36.6317 358 -36.4881 359 -36.8460 360 -36.8613
361 -37.0028 362 -36.4335 363 -36.5238 364 -36.5014 365 -37.4013
366 -37.6019 367 -37.5313 368 -37.1337 369 -37.1981 370 -37.3174
371 -39.1888 372 -36.7037 373 -37.0076 374 -39.7564 375 -39.5594
376 -38.9429 377 -39.7448 378 -36.3303 379 -36.4845 380 -36.1841
E-fermi : 0.8033 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6503 2.00000
2 -21.2132 2.00000
3 -20.6613 2.00000
4 -20.5287 2.00000
5 -20.5017 2.00000
6 -20.4053 2.00000
7 -20.3385 2.00000
8 -20.2625 2.00000
9 -20.2483 2.00000
10 -20.2119 2.00000
11 -20.1909 2.00000
12 -20.1598 2.00000
13 -20.1469 2.00000
14 -20.1041 2.00000
15 -20.0990 2.00000
16 -20.0769 2.00000
17 -20.0214 2.00000
18 -19.9231 2.00000
19 -19.8747 2.00000
20 -19.8311 2.00000
21 -19.8033 2.00000
22 -19.7775 2.00000
23 -19.7409 2.00000
24 -19.7239 2.00000
25 -19.6996 2.00000
26 -19.6799 2.00000
27 -19.6613 2.00000
28 -19.6428 2.00000
29 -19.6252 2.00000
30 -19.6132 2.00000
31 -19.5838 2.00000
32 -19.5649 2.00000
33 -19.5137 2.00000
34 -19.4825 2.00000
35 -19.4686 2.00000
36 -19.4459 2.00000
37 -19.4228 2.00000
38 -19.4013 2.00000
39 -19.3544 2.00000
40 -19.3316 2.00000
41 -19.3085 2.00000
42 -19.3015 2.00000
43 -19.2882 2.00000
44 -19.2808 2.00000
45 -19.2329 2.00000
46 -19.2287 2.00000
47 -19.1953 2.00000
48 -19.1881 2.00000
49 -19.1827 2.00000
50 -19.1463 2.00000
51 -19.1342 2.00000
52 -19.1276 2.00000
53 -19.1129 2.00000
54 -19.0876 2.00000
55 -19.0677 2.00000
56 -19.0503 2.00000
57 -19.0331 2.00000
58 -19.0246 2.00000
59 -19.0090 2.00000
60 -18.9847 2.00000
61 -18.9666 2.00000
62 -18.9508 2.00000
63 -18.9481 2.00000
64 -18.9397 2.00000
65 -18.9073 2.00000
66 -18.8619 2.00000
67 -18.8598 2.00000
68 -18.8517 2.00000
69 -18.8512 2.00000
70 -18.7965 2.00000
71 -18.7941 2.00000
72 -18.7808 2.00000
73 -18.7717 2.00000
74 -18.7312 2.00000
75 -18.7003 2.00000
76 -18.6654 2.00000
77 -18.6458 2.00000
78 -18.6249 2.00000
79 -18.6166 2.00000
80 -18.5790 2.00000
81 -18.4869 2.00000
82 -18.3656 2.00000
83 -18.3373 2.00000
84 -18.3094 2.00000
85 -18.0690 2.00000
86 -17.9813 2.00000
87 -17.1653 2.00000
88 -15.1315 2.00000
89 -13.6228 2.00000
90 -13.5575 2.00000
91 -13.2360 2.00000
92 -13.0530 2.00000
93 -12.9526 2.00000
94 -12.8519 2.00000
95 -12.7741 2.00000
96 -12.7414 2.00000
97 -12.7351 2.00000
98 -12.6747 2.00000
99 -12.6266 2.00000
100 -12.5653 2.00000
101 -12.5258 2.00000
102 -12.4882 2.00000
103 -12.4641 2.00000
104 -12.4224 2.00000
105 -12.4021 2.00000
106 -12.3723 2.00000
107 -12.3423 2.00000
108 -12.3121 2.00000
109 -12.2887 2.00000
110 -12.2710 2.00000
111 -12.2299 2.00000
112 -12.2229 2.00000
113 -12.1976 2.00000
114 -12.1464 2.00000
115 -12.1396 2.00000
116 -12.1067 2.00000
117 -12.1051 2.00000
118 -12.0651 2.00000
119 -12.0478 2.00000
120 -11.9974 2.00000
121 -11.9819 2.00000
122 -11.9466 2.00000
123 -11.9174 2.00000
124 -11.9131 2.00000
125 -11.8874 2.00000
126 -11.8682 2.00000
127 -11.8456 2.00000
128 -11.8312 2.00000
129 -11.8259 2.00000
130 -11.7840 2.00000
131 -11.7594 2.00000
132 -11.7296 2.00000
133 -11.7206 2.00000
134 -11.6794 2.00000
135 -11.6178 2.00000
136 -11.6030 2.00000
137 -11.5935 2.00000
138 -11.5776 2.00000
139 -11.5198 2.00000
140 -11.5119 2.00000
141 -11.4430 2.00000
142 -11.4110 2.00000
143 -11.3932 2.00000
144 -11.3275 2.00000
145 -11.1687 2.00000
146 -11.0531 2.00000
147 -11.0500 2.00000
148 -10.6331 2.00000
149 -10.4854 2.00000
150 -10.3853 2.00000
151 -10.1448 2.00000
152 -10.0968 2.00000
153 -10.0627 2.00000
154 -9.8797 2.00000
155 -9.8298 2.00000
156 -9.8132 2.00000
157 -9.7744 2.00000
158 -9.6485 2.00000
159 -9.5936 2.00000
160 -9.4866 2.00000
161 -9.4736 2.00000
162 -9.3981 2.00000
163 -9.3773 2.00000
164 -9.3359 2.00000
165 -9.3026 2.00000
166 -9.1961 2.00000
167 -9.1801 2.00000
168 -9.1605 2.00000
169 -9.0751 2.00000
170 -8.9837 2.00000
171 -8.9671 2.00000
172 -8.9206 2.00000
173 -8.8785 2.00000
174 -8.8330 2.00000
175 -8.8009 2.00000
176 -8.7303 2.00000
177 -8.6928 2.00000
178 -8.6485 2.00000
179 -8.5849 2.00000
180 -8.4481 2.00000
181 -8.3993 2.00000
182 -8.3288 2.00000
183 -8.2759 2.00000
184 -8.2161 2.00000
185 -8.1845 2.00000
186 -8.1666 2.00000
187 -8.0959 2.00000
188 -8.0791 2.00000
189 -8.0286 2.00000
190 -7.9773 2.00000
191 -7.9594 2.00000
192 -7.9126 2.00000
193 -7.8368 2.00000
194 -7.7781 2.00000
195 -7.7372 2.00000
196 -7.6982 2.00000
197 -7.6612 2.00000
198 -7.6290 2.00000
199 -7.5886 2.00000
200 -7.5649 2.00000
201 -7.5383 2.00000
202 -7.5131 2.00000
203 -7.4786 2.00000
204 -7.4326 2.00000
205 -7.4081 2.00000
206 -7.3354 2.00000
207 -7.3332 2.00000
208 -7.2884 2.00000
209 -7.2618 2.00000
210 -7.2434 2.00000
211 -7.2032 2.00000
212 -7.1831 2.00000
213 -7.1413 2.00000
214 -7.1218 2.00000
215 -7.0874 2.00000
216 -7.0485 2.00000
217 -7.0217 2.00000
218 -6.9844 2.00000
219 -6.9590 2.00000
220 -6.9214 2.00000
221 -6.8833 2.00000
222 -6.8091 2.00000
223 -6.7809 2.00000
224 -6.7452 2.00000
225 -6.7028 2.00000
226 -6.6885 2.00000
227 -6.6806 2.00000
228 -6.6617 2.00000
229 -6.6454 2.00000
230 -6.6008 2.00000
231 -6.5856 2.00000
232 -6.5283 2.00000
233 -6.4943 2.00000
234 -6.4761 2.00000
235 -6.3970 2.00000
236 -6.3602 2.00000
237 -6.3249 2.00000
238 -6.3019 2.00000
239 -6.2200 2.00000
240 -6.1795 2.00000
241 -6.1576 2.00000
242 -6.1245 2.00000
243 -6.0964 2.00000
244 -6.0698 2.00000
245 -6.0446 2.00000
246 -6.0351 2.00000
247 -6.0018 2.00000
248 -5.9968 2.00000
249 -5.9565 2.00000
250 -5.9055 2.00000
251 -5.8821 2.00000
252 -5.8510 2.00000
253 -5.8227 2.00000
254 -5.7820 2.00000
255 -5.7719 2.00000
256 -5.7526 2.00000
257 -5.7410 2.00000
258 -5.7300 2.00000
259 -5.7135 2.00000
260 -5.7060 2.00000
261 -5.6878 2.00000
262 -5.6580 2.00000
263 -5.6389 2.00000
264 -5.6216 2.00000
265 -5.6028 2.00000
266 -5.5794 2.00000
267 -5.5697 2.00000
268 -5.5405 2.00000
269 -5.5223 2.00000
270 -5.5171 2.00000
271 -5.4931 2.00000
272 -5.4776 2.00000
273 -5.4534 2.00000
274 -5.4444 2.00000
275 -5.4347 2.00000
276 -5.4261 2.00000
277 -5.4048 2.00000
278 -5.3979 2.00000
279 -5.3807 2.00000
280 -5.3541 2.00000
281 -5.3437 2.00000
282 -5.3151 2.00000
283 -5.2977 2.00000
284 -5.2852 2.00000
285 -5.2797 2.00000
286 -5.2679 2.00000
287 -5.2543 2.00000
288 -5.2387 2.00000
289 -5.2289 2.00000
290 -5.2146 2.00000
291 -5.2002 2.00000
292 -5.1858 2.00000
293 -5.1843 2.00000
294 -5.1709 2.00000
295 -5.1522 2.00000
296 -5.1474 2.00000
297 -5.1384 2.00000
298 -5.1181 2.00000
299 -5.0960 2.00000
300 -5.0874 2.00000
301 -5.0757 2.00000
302 -5.0701 2.00000
303 -5.0530 2.00000
304 -5.0474 2.00000
305 -5.0266 2.00000
306 -5.0161 2.00000
307 -4.9999 2.00000
308 -4.9924 2.00000
309 -4.9782 2.00000
310 -4.9574 2.00000
311 -4.9464 2.00000
312 -4.9276 2.00000
313 -4.9235 2.00000
314 -4.9141 2.00000
315 -4.8912 2.00000
316 -4.8842 2.00000
317 -4.8750 2.00000
318 -4.8616 2.00000
319 -4.8508 2.00000
320 -4.8348 2.00000
321 -4.8277 2.00000
322 -4.8149 2.00000
323 -4.8080 2.00000
324 -4.8035 2.00000
325 -4.7882 2.00000
326 -4.7742 2.00000
327 -4.7631 2.00000
328 -4.7475 2.00000
329 -4.7412 2.00000
330 -4.7289 2.00000
331 -4.7174 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------