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 23:05:26
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 1.94 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.68 73 1.93
3 0.984 0.275 0.040- 217 1.48 229 1.62 138 1.64 71 1.88
4 0.311 0.240 0.295- 129 1.67 130 1.68 107 1.84 72 1.87
5 0.099 0.106 0.525- 132 1.65 131 1.65 134 1.66 73 1.93
6 0.281 0.105 0.785- 153 1.64 133 1.64 165 1.64 108 1.85
7 0.096 0.272 0.619- 134 1.64 142 1.65 136 1.65 194 1.68
8 0.270 0.269 0.699- 133 1.64 135 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 1.68 72 1.89 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.93 82 1.93 75 1.94
12 0.245 0.553 0.219- 219 1.47 140 1.64 139 1.67 76 1.92
13 0.086 0.376 0.463- 142 1.64 141 1.65 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.68 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.73 110 1.91 79 1.94 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.77 82 1.93 85 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.69 184 1.70 124 1.84
18 0.099 0.926 0.128- 236 1.49 146 1.67 149 1.79 70 1.96
19 0.241 0.932 0.271- 147 1.64 145 1.64 149 1.69 148 1.70
20 0.086 0.851 0.465- 152 1.64 151 1.68 150 1.70 111 1.85
21 0.258 0.759 0.862- 189 1.66 79 1.96 83 1.98 85 2.01
22 0.094 0.944 0.625- 132 1.65 152 1.67 213 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.65 154 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 1.70 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.68 112 1.83
27 0.568 0.237 0.250- 225 1.49 157 1.66 156 1.69 86 1.90
28 0.424 0.085 0.492- 162 1.62 160 1.64 158 1.67 159 1.68
29 0.576 0.119 0.852- 161 1.64 187 1.66 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.64 162 1.67 172 1.69 74 1.92
31 0.572 0.255 0.725- 163 1.57 161 1.74 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.66 166 1.70 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.65 167 1.66 86 1.90
34 0.407 0.576 0.118- 178 1.61 140 1.67 168 1.68 170 1.70
35 0.568 0.593 0.227- 170 1.66 167 1.67 169 1.69 89 2.16
36 0.446 0.400 0.461- 172 1.67 171 1.67 125 1.85 90 1.94
37 0.446 0.652 0.660- 226 1.48 176 1.66 80 1.94 92 1.96
38 0.599 0.663 0.750- 174 1.63 173 1.64 176 1.65 175 1.67
39 0.419 0.711 0.968- 227 1.52 189 1.75 113 1.91 178 1.93 93 2.07
40 0.597 0.772 0.384- 179 1.70 183 1.73 209 1.76 89 2.05
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 1.64 181 1.67 182 1.71
43 0.436 0.796 0.503- 186 1.64 184 1.73 183 1.73 92 1.94
44 0.597 0.804 0.861- 185 1.66 216 1.68 174 1.69 93 1.84
45 0.429 0.941 0.618- 154 1.64 160 1.65 188 1.65 186 1.65
46 0.559 0.962 0.759- 228 1.47 185 1.64 187 1.64 188 1.66
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 1.86 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 1.86 94 1.88 95 1.97
51 0.753 0.105 0.523- 193 1.66 96 1.91 98 1.92 97 2.00
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 1.73 118 1.86 87 1.88
54 0.927 0.292 0.715- 230 1.49 195 1.68 194 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 1.64 201 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.49 198 1.66 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.65 200 1.66 120 1.86
59 0.892 0.476 0.839- 206 1.69 102 1.91 81 1.91 99 1.96
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.89
61 0.871 0.657 0.755- 204 1.66 203 1.66 205 1.68 102 1.88
62 0.736 0.791 0.981- 216 1.66 215 1.72 103 1.92 105 1.93
63 0.935 0.762 0.397- 199 1.64 151 1.68 208 1.69 104 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.73 126 1.87 105 1.90
65 0.837 0.782 0.251- 237 1.49 235 1.49 122 1.87 104 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 1.66 215 1.71 155 1.74 106 1.96
68 0.795 0.920 0.623- 214 1.70 211 1.71 123 1.87 98 1.92
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.96 1 1.99
71 0.053 0.199 0.001- 274 1.11 239 1.11 3 1.88 1 1.94
72 0.235 0.317 0.314- 240 1.10 275 1.10 4 1.87 10 1.89
73 0.188 0.125 0.459- 241 1.11 276 1.11 5 1.93 2 1.93
74 0.339 0.293 0.617- 242 1.10 277 1.11 8 1.89 30 1.92
75 0.994 0.531 0.073- 243 1.10 278 1.10 9 1.91 11 1.94
76 0.162 0.537 0.146- 244 1.10 279 1.11 12 1.92 11 1.93
77 0.165 0.441 0.424- 280 1.10 245 1.10 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.10 373 1.10 220 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 1.94 15 1.97
81 0.989 0.496 0.891- 283 1.10 248 1.11 9 1.90 59 1.91
82 0.085 0.701 0.091- 249 1.10 284 1.11 16 1.93 11 1.93
83 0.281 0.864 0.816- 250 1.11 285 1.11 23 1.94 21 1.98
84 0.184 0.894 0.663- 251 1.10 286 1.10 22 1.87 23 1.88
85 0.178 0.757 0.947- 252 1.11 287 1.11 16 1.94 21 2.01
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.90 33 1.90
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- 291 1.11 256 1.11 40 2.05 35 2.16
90 0.340 0.424 0.432- 257 1.11 292 1.11 36 1.94 10 1.94
91 0.380 0.394 0.912- 258 1.11 293 1.11 14 1.97 32 1.99
92 0.402 0.715 0.575- 259 1.11 294 1.11 43 1.94 37 1.96
93 0.514 0.751 0.907- 260 1.10 295 1.11 44 1.84 39 2.07
94 0.924 0.084 0.327- 296 1.10 261 1.11 50 1.88 48 1.92
95 0.892 0.148 0.160- 262 1.09 297 1.10 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.87 51 1.91
97 0.680 0.117 0.433- 299 1.10 264 1.11 25 1.94 51 2.00
98 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.92 51 1.92
99 0.898 0.370 0.797- 266 1.11 301 1.11 59 1.96 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.10 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 372 1.10 234 1.10 202 1.42
102 0.857 0.548 0.762- 303 1.10 268 1.11 61 1.88 59 1.91
103 0.688 0.696 0.015- 269 1.10 304 1.11 57 1.91 62 1.92
104 0.910 0.832 0.318- 270 1.09 305 1.10 63 1.85 65 1.89
105 0.737 0.854 0.075- 271 1.10 306 1.11 64 1.90 62 1.93
106 0.957 0.839 0.807- 272 1.10 307 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 309 1.09 308 1.10 4 1.84
108 0.203 0.123 0.857- 311 1.10 313 1.10 312 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.09 316 1.10 315 1.10 14 1.86
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 1.85
112 0.414 0.398 0.225- 324 1.09 323 1.09 325 1.10 26 1.83
113 0.447 0.611 0.925- 326 1.08 327 1.10 328 1.10 39 1.91
114 0.433 0.924 0.090- 331 1.10 330 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 1.86
116 0.763 0.277 0.108- 336 1.09 337 1.10 335 1.10 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 1.10 341 1.10 342 1.10 53 1.86
119 0.033 0.384 0.247- 344 1.09 345 1.10 346 1.10 56 1.86
120 0.886 0.548 0.285- 348 1.09 347 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 1.09 353 1.10 354 1.10 65 1.87
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 1.10 360 1.10 361 1.10 17 1.84
125 0.475 0.479 0.528- 363 1.09 364 1.10 362 1.10 36 1.85
126 0.773 0.993 0.181- 367 1.09 365 1.10 366 1.10 64 1.87
127 0.802 0.220 0.299- 369 1.09 368 1.10 370 1.10 50 1.86
128 0.666 0.403 0.896- 380 1.09 378 1.10 379 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.65 4 1.67
130 0.337 0.249 0.201- 26 1.67 4 1.68
131 0.021 0.099 0.469- 5 1.65 48 1.67
132 0.106 0.030 0.585- 5 1.65 22 1.65
133 0.279 0.176 0.720- 6 1.64 8 1.64
134 0.090 0.183 0.583- 7 1.64 5 1.66
135 0.291 0.328 0.773- 8 1.65 14 1.68
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 1.64 9 1.75
139 0.252 0.482 0.286- 12 1.67 10 1.68
140 0.329 0.565 0.174- 12 1.64 34 1.67
141 0.056 0.312 0.396- 13 1.65 56 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 1.64 17 1.69
146 0.097 0.860 0.056- 18 1.67 16 1.77
147 0.239 0.008 0.329- 19 1.64 2 1.68
148 0.328 0.936 0.225- 41 1.58 19 1.70
149 0.176 0.928 0.197- 19 1.69 18 1.79
150 0.181 0.822 0.464- 17 1.69 20 1.70
151 0.014 0.786 0.449- 63 1.68 20 1.68
152 0.066 0.885 0.552- 20 1.64 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.65
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.768 0.953- 16 1.73 67 1.74
156 0.564 0.168 0.321- 25 1.68 27 1.69
157 0.490 0.250 0.195- 27 1.66 26 1.68
158 0.504 0.078 0.437- 25 1.66 28 1.67
159 0.347 0.072 0.433- 2 1.67 28 1.68
160 0.423 0.018 0.560- 28 1.64 45 1.65
161 0.594 0.167 0.772- 29 1.64 31 1.74
162 0.421 0.169 0.535- 28 1.62 30 1.67
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 1.66 35 1.67
168 0.410 0.491 0.068- 32 1.66 34 1.68
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.66 34 1.70
171 0.505 0.407 0.384- 33 1.65 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 1.63 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 1.65
178 0.401 0.653 0.063- 34 1.61 39 1.93
179 0.600 0.852 0.325- 42 1.64 40 1.70
180 0.595 0.012 0.325- 42 1.64 25 1.70
181 0.624 0.935 0.186- 42 1.67 64 1.73
182 0.485 0.929 0.255- 41 1.58 42 1.71
183 0.515 0.780 0.442- 40 1.73 43 1.73
184 0.352 0.818 0.452- 17 1.70 43 1.73
185 0.571 0.880 0.807- 46 1.64 44 1.66
186 0.457 0.870 0.559- 43 1.64 45 1.65
187 0.546 0.031 0.825- 46 1.64 29 1.66
188 0.491 0.954 0.691- 45 1.65 46 1.66
189 0.339 0.738 0.912- 21 1.66 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 1.64 50 1.66
193 0.737 0.177 0.585- 51 1.66 53 1.67
194 0.012 0.298 0.664- 7 1.68 54 1.71
195 0.847 0.276 0.661- 54 1.68 53 1.73
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 1.66
199 0.959 0.681 0.352- 63 1.64 58 1.65
200 0.025 0.616 0.217- 58 1.66 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- 67 1.66 61 1.66
204 0.949 0.674 0.701- 374 0.97 61 1.66
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 1.44 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 1.67
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 1.67
214 0.885 0.933 0.665- 69 1.68 68 1.70
215 0.829 0.788 0.942- 67 1.71 62 1.72
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 1.47
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 1.49
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 1.49
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.426- 101 1.10
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 1.11
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 1.10
243 0.947 0.570 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.10
245 0.131 0.484 0.389- 77 1.10
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 1.10
250 0.344 0.868 0.832- 83 1.11
251 0.159 0.843 0.694- 84 1.10
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 1.10
261 0.981 0.064 0.304- 94 1.11
262 0.888 0.085 0.156- 95 1.09
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 1.10
270 0.884 0.886 0.342- 104 1.09
271 0.724 0.810 0.120- 105 1.10
272 0.974 0.791 0.767- 106 1.10
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 1.10
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 1.10
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 1.10
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 1.10
297 0.951 0.162 0.139- 95 1.10
298 0.882 0.144 0.550- 96 1.11
299 0.676 0.182 0.433- 97 1.10
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 1.10
303 0.877 0.526 0.705- 102 1.10
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 1.09
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 1.09
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 1.08
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 1.10
336 0.795 0.323 0.139- 116 1.09
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 1.09
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 1.09
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 1.10
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 1.09
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 1.09
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.09
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 1.10
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 1.10
380 0.635 0.347 0.887- 128 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 17.1500000000
C/A-ratio = 0.9950000000
Lattice vectors:
A1 = ( -17.1500000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.1500000000)
A3 = ( 0.0000000000, 17.0642500000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 5018.9799
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
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)
0.058309038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058602048 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309038 0.058602048 0.058309038
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 = 1351 max aug-charges IRDMAX= 4147
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, 8.18, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.37, 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 27.83 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. = 13.21 89.13
Fermi-wavevector in a.u.,A,eV,Ry = 1.017213 1.922254 14.078248 1.034722
Thomas-Fermi vector in A = 2.150601
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 : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
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
0.23540213 0.31655832 0.31358731
0.18808080 0.12495176 0.45906671
0.33947005 0.29270056 0.61725506
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position of ions in cartesian coordinates (Angst):
0.68466316 1.47163901 17.06824201
4.51149529 1.46653509 6.59233035
16.87420433 4.69872485 0.68769150
5.33640566 4.10128925 5.05522232
1.69996545 1.80348185 9.00525303
4.82067361 1.78799604 13.45773654
1.63924519 4.64282391 10.61196261
4.62631729 4.59281576 11.99258563
0.30380642 7.84402823 17.00596024
4.34643254 7.09351931 6.15008501
1.16400154 10.18138425 2.23074595
4.20876212 9.44034019 3.76133371
1.47980181 6.41052799 7.93705739
4.95589312 6.80321529 14.42605075
5.08421251 9.92848746 13.86008292
1.38300207 13.18505845 0.05071341
4.49233308 13.70876728 7.05465421
1.69033075 15.80295262 2.19543667
4.13490050 15.90388578 4.65177680
1.47569079 14.52060938 7.97879071
4.43286340 12.95898615 14.78764204
1.60949560 16.10290988 10.72511196
4.64778171 15.78605201 12.37554084
6.90813353 2.09294955 15.69508489
9.98286168 1.58712303 6.54145573
7.06015439 5.20604330 2.94533894
9.74594249 4.03766263 4.28076571
7.27072106 1.44702297 8.43261573
9.88094094 2.02735098 14.61979362
7.52193752 4.31408761 9.99614830
9.80674353 4.34979490 12.43706424
7.22350197 6.96303633 0.32936198
9.98475761 7.31098679 5.65954665
6.98703434 9.83551562 2.01711577
9.74063148 10.11806223 3.88835176
7.64957502 6.81867584 7.90109675
7.64082870 11.11905762 11.31834573
10.27146857 11.31614322 12.86404110
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10.24601677 13.18017261 6.58882043
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10.23080695 13.71875294 14.77444528
7.35875699 16.05941242 10.60444079
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12.33986061 1.14532516 16.71879532
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14.07043573 3.23658568 1.48992374
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12.91585588 1.78823033 8.96282341
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14.35982671 13.35003442 4.31030418
13.17720473 13.19063249 8.49023235
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13.64209115 15.69360985 10.68101365
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1.37115176 0.56407841 1.55342882
0.90524303 3.39810308 0.01711193
4.03714653 5.40183031 5.37802237
3.22558572 2.13220807 7.87299408
5.82191136 4.99471553 10.58592428
17.05120965 9.06959973 1.25780072
2.78281594 9.16839696 2.49864850
2.83215460 7.52727377 7.26796677
17.14584318 8.34753213 9.18121185
3.99544562 11.49994806 13.55770338
6.45211761 10.07519411 12.44551936
16.95311268 8.46223853 15.28121389
1.45291730 11.96995450 1.55355642
4.82172096 14.73508636 14.00032035
3.14767156 15.26036561 11.37019155
3.04971693 12.91642791 16.24699625
10.48833701 5.73260049 4.72093950
11.52833136 4.93101076 11.72994127
8.57066071 2.90469455 15.59716594
10.16031359 11.40497800 5.56887648
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6.50883917 6.71553457 15.63865574
6.90080482 12.20360384 9.86550063
8.82335978 12.81916663 15.55061673
15.85253853 1.43326032 5.61640445
15.29733180 2.53195110 2.73969912
14.67599279 2.31028785 8.42551117
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12.71624497 0.12772523 9.91268405
15.40868178 6.30561954 13.67401673
13.58468084 0.36849753 15.54825088
11.76746993 6.95722390 7.69346650
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11.79495915 11.87704154 0.26418220
15.59852268 14.20147804 5.45524676
12.64771717 14.57394028 1.28265416
16.40587814 14.31307995 13.83335893
6.81429508 4.14583479 6.15353833
3.48245670 2.10606223 14.69306973
3.44269169 6.36885795 15.41916883
4.73013430 9.75386438 15.72463057
1.39245669 15.73708768 6.58198684
7.10033290 6.79275269 3.86131650
7.65822377 10.43042128 15.86969488
7.42127577 15.77081893 1.55095065
15.57715155 16.64079791 8.07397081
13.08053704 4.72623959 1.85875970
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0.56273592 6.55782250 4.24034179
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4.42661548 11.89812357 6.75071454
8.14598400 8.16657839 9.06303429
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1.53498108 3.12777071 9.99179563
4.98815107 5.58955890 13.25808344
2.99289315 4.78580799 11.55269705
16.33605363 1.38840523 16.31364612
16.82452507 6.23277004 0.10094610
4.32992824 8.22838050 4.90518263
5.63825389 9.64292867 2.97708805
0.96580122 5.32676724 6.79711541
1.87734156 5.66155741 9.33538041
4.79977685 8.24815643 13.59064304
0.09983770 7.31576717 8.19893103
4.29439379 14.58684546 5.62028498
1.66328932 14.67806565 0.95484752
4.09299207 0.13762574 5.64779993
5.63333493 15.98011980 3.85153842
3.02231998 15.83068168 3.38467701
3.10033258 14.02627017 7.95894044
0.24723337 13.40780169 7.69798193
1.13232909 15.10905025 9.47524672
4.58561022 0.32210820 12.77262182
5.93812250 15.64627123 11.31264781
17.02621250 13.09698047 16.34813854
9.67322735 2.87257929 5.50513988
8.39771222 4.27015980 3.34275658
8.64842292 1.33781450 7.49285747
5.94357311 1.22990548 7.42777030
7.25419772 0.30370628 9.61132442
10.19192344 2.85095292 13.23155394
7.22468103 2.88830622 9.17955585
9.18489122 5.35908061 13.46478536
8.75231642 4.08788835 11.06080726
6.28735018 1.78645036 14.19410575
6.87946285 5.65156134 1.34918450
9.84861834 8.64937909 4.68064214
7.03556249 8.38101373 1.17132802
10.92078112 10.28625448 2.69521631
8.28922869 10.04869913 3.09524623
8.66713443 6.94416634 6.58503971
7.88028969 5.41287327 8.76717415
10.14002565 10.00205554 13.82929403
10.87199863 12.56311636 13.72855922
11.34528529 10.90115227 11.66060691
8.82275988 11.81529182 12.25579303
8.85324469 6.89118406 0.05774525
6.87764563 11.13951732 1.08643398
10.28656811 14.54308368 5.57362069
10.20381439 0.20672946 5.57404618
10.69857748 15.94913710 3.18661440
8.31948438 15.84932608 4.36816177
8.84065967 13.30805125 7.58845534
6.02902127 13.95819064 7.74534543
9.79680099 15.01867337 13.84050379
7.83646629 14.85312813 9.58499591
9.36089635 0.52328854 14.14681754
8.42080967 16.28650346 11.84445233
5.80746728 12.59610378 15.63585377
11.64947793 0.18682555 0.75790703
13.23733572 2.27305946 0.49217121
16.61800974 4.06125822 4.87202671
12.64256909 3.02577206 10.03627124
0.21251783 5.08344383 11.38986637
14.53150113 4.70623039 11.34362843
11.18737101 1.79242677 15.72832777
14.28818276 7.41743051 0.97769046
12.46817399 9.21271947 0.54385943
16.44702459 11.62050341 6.02846613
0.42533389 10.50646333 3.71552298
15.61504516 6.10353446 6.23573245
11.22887143 7.76059924 6.64868850
15.28995405 11.82777824 14.44565663
16.28277561 11.49743638 12.01689747
13.67109575 11.98571010 12.14777735
14.13292381 8.31317668 15.60070656
12.21097767 6.80036130 16.55621349
14.59224025 12.87697707 7.66189301
11.74745382 13.27335553 7.50204695
12.97805567 11.93003952 9.54902259
13.53366131 14.53518891 9.42614438
15.89078149 17.00005549 13.95536643
0.49210622 16.15715935 11.96245462
15.16995996 15.92607579 11.39952405
14.21521963 13.45193905 16.15586372
11.56915522 14.11706768 15.70876048
16.92927470 4.77933876 2.16632111
1.64759227 0.97173566 16.06761256
3.94300332 10.68762185 4.49670702
0.22071878 7.96273091 10.18808681
1.75979717 7.59439293 17.04376827
16.11380832 8.72346029 9.16711473
6.99577226 0.80227623 16.44528283
5.94388799 2.95426483 16.45062969
10.72454361 3.41034923 3.34388745
8.36177216 10.06032551 10.58204443
7.05610665 13.29355619 0.42136024
10.80118439 16.77802110 12.26693898
15.38339839 4.10830999 0.47083713
16.12675057 3.78872475 13.11364786
0.61099104 9.50419751 6.01666076
13.34965347 10.70825253 2.37015007
12.16127063 7.62076061 8.47478620
12.59900483 6.34119475 7.31422307
13.17224478 14.22820134 4.11948865
0.56244557 15.45886345 3.10226350
13.81338124 12.10552707 4.91275607
0.91625813 1.00939561 2.45917023
1.87274964 3.62523814 0.50392925
3.26898105 4.94058756 6.01884172
2.80950734 2.98604205 7.30611952
6.00884310 6.07307716 10.70559509
16.24571995 9.73205269 0.90026490
2.42348571 8.13495458 2.62302321
2.24966874 8.25400776 6.67367022
2.92187037 11.29550845 13.72156134
5.82001354 9.56796900 11.68187376
0.60866328 8.13927866 14.59688653
0.85815839 12.52742785 2.29792318
5.89565464 14.81298670 14.26097205
2.72269953 14.39353788 11.90427068
3.10703309 11.82268183 16.39578467
10.75609241 6.07131835 3.69968169
11.32329607 5.46275071 10.78448080
8.47217700 3.88519851 15.09263112
11.21090852 11.06964860 5.67681515
5.87614034 8.33780739 7.51116749
6.82761377 5.66651116 15.49467926
6.43885191 11.40543669 9.25449055
9.40267752 11.88842083 15.66530632
16.82321138 1.08816657 5.21557019
15.22241769 1.44307806 2.67566788
14.58383161 3.33208559 8.03417921
12.34908422 1.80287419 6.57996845
11.97443973 16.64147996 9.30318797
15.92483847 5.80558344 14.51893018
13.37170099 0.90367439 14.60848696
13.59797432 9.16776917 13.06643751
11.59177109 11.30340715 16.49224588
15.16047326 15.11242436 5.87337576
12.41209332 13.82104475 2.05195737
16.70172524 13.49407888 13.15511913
2.37720112 1.03521996 1.51315496
1.05403797 3.62720224 16.09483322
3.53168629 5.59525393 4.41661498
3.93289374 2.60025332 8.58627698
5.23659060 4.91599627 9.64908752
16.57366550 8.49085306 2.06710442
3.27638402 9.17063340 1.50667089
3.21544338 8.10984044 8.12362915
4.09050995 11.85734086 12.51941442
7.17941103 9.28241140 12.70319674
17.04726533 9.55701580 15.35953983
2.49777505 12.16345132 1.87360269
4.33000782 15.40115574 14.73666606
3.59226044 14.82889007 10.45571582
3.69687355 13.29388400 17.06651929
11.46619656 5.48899894 5.17952432
11.79759819 5.71500264 12.45635850
8.90976045 3.08271563 16.63114150
9.62401611 10.80459267 6.32655662
5.29369565 6.93788686 8.32823019
7.29802644 7.26660814 15.09221866
6.03400472 12.75604904 10.27916600
8.29131499 12.63737196 14.58985246
15.12642365 0.65013479 5.33728117
16.31456399 2.76265566 2.37762009
15.12473541 2.45422651 9.42889936
11.59932515 3.10643631 7.43427615
12.11735034 0.48145348 10.77532391
14.36116064 5.94701040 13.76572773
13.22048190 16.40927375 15.35302403
15.04003413 8.97746967 12.08608794
10.81388054 12.31774047 0.53327771
16.47855795 14.48454392 4.85905531
13.72130855 14.77160624 1.45847270
0.21554669 14.62578591 14.29067277
6.49530491 4.17461723 7.20117593
7.38541237 3.22545740 6.01687239
7.49782959 4.97913928 5.98692540
3.58019215 3.11360415 15.11065303
2.49327060 2.01499476 14.22212662
3.53726570 1.39133226 15.52110209
3.34867076 7.01419597 16.29656386
2.51676559 6.41852805 14.82787559
3.56767214 5.34176449 15.78298105
5.16962380 8.86750611 16.18697862
4.92474924 10.60854918 16.36790169
3.63547038 9.58861657 15.68208382
0.39363229 16.13415179 6.39555022
2.07462332 16.57321494 6.75000968
1.70459372 15.21703282 5.66492300
6.23560434 7.38572872 3.55508421
7.08684065 6.70316793 4.94946513
7.99047964 7.36871805 3.58084763
6.97308024 9.63774660 16.14870308
7.77736979 10.45523816 14.77955650
8.63924939 10.14590546 16.28074179
7.23976325 14.71889409 1.21099751
6.73018376 16.41644739 0.99432767
8.46149941 16.03471226 1.32252448
16.19144002 15.83725193 7.67870962
15.68654557 16.61010427 9.16814921
14.52723335 16.41484915 7.83856922
12.24522708 4.38824867 2.49432773
13.64073321 5.50579391 2.38256409
12.65362638 5.15013092 0.93774296
16.97476490 15.64755788 16.79298262
15.30403059 15.02273501 16.85322560
15.74986337 16.42579484 0.64442360
14.28162031 2.02747624 12.57789952
13.45535252 3.07741497 13.75077636
12.50405025 1.90366401 12.82483929
0.94053481 7.50116496 4.64717254
1.39507412 6.04928038 3.73565210
16.94636399 6.78908353 3.48805001
14.58049713 9.86054563 4.13155762
15.37172507 8.32717158 4.53559327
14.62129801 9.29419239 5.81424685
11.36274416 14.30635800 10.25397231
10.39736106 12.85202009 10.09600829
10.44892648 13.69011281 11.64090567
15.69926161 13.84962703 2.26714133
16.04768341 12.24904475 2.93405098
14.59717980 12.48981005 1.95213356
13.41678663 14.34428961 12.71123460
13.03194166 16.04750158 12.96638544
11.80060184 14.95698884 12.34394197
3.47421013 11.59710747 6.29886212
5.24675404 11.54428815 6.11423328
4.50620949 11.40245147 7.72979038
9.17627540 8.02054425 9.41901273
8.09422513 9.14728149 8.57970973
7.49541865 8.18419586 9.94836120
13.36007158 16.36141501 4.03733569
14.23758563 16.94045842 2.61178859
12.98405097 0.89977009 3.37981035
13.68414072 3.93166395 6.20387942
13.68398963 4.73377994 4.63491853
12.90221203 3.15023290 4.80545350
15.82428013 6.65330876 7.02263551
11.00887518 6.30162565 8.15092526
0.67729123 9.17929214 8.95082613
16.11945444 11.80335094 11.11038946
10.12499796 9.13070869 13.40915025
9.13161817 6.40446097 16.41430908
15.03196865 6.88686203 0.63690212
10.67228482 7.67456043 15.43805716
12.04862703 7.05083974 14.47787977
10.89223597 5.91989582 15.20641794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91287
maximum and minimum number of plane-waves per node : 91287 91287
maximum number of plane-waves: 91287
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 514584. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32055. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1167. kBytes
wavefun : 298773. 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 1280
Maximum index for augmentation-charges 991 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
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) : 0.6570191E+04 (-0.4764928E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -32387.71211863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.62946351
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01918074
eigenvalues EBANDS = -3414.76778579
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6570.19127891 eV
energy without entropy = 6570.17209818 energy(sigma->0) = 6570.18488534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8232422E+04 (-0.7978656E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -32387.71211863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.62946351
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01816339
eigenvalues EBANDS = -11647.18859610
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1662.23054873 eV
energy without entropy = -1662.24871213 energy(sigma->0) = -1662.23660320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8879457E+03 (-0.8825131E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -32387.71211863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.62946351
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164589
eigenvalues EBANDS = -12535.12782105
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2550.17629119 eV
energy without entropy = -2550.18793708 energy(sigma->0) = -2550.18017316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2330033E+02 (-0.2322681E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -32387.71211863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.62946351
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01167047
eigenvalues EBANDS = -12558.42817734
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2573.47662290 eV
energy without entropy = -2573.48829337 energy(sigma->0) = -2573.48051306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7135572E+00 (-0.7127022E+00)
number of electron 1204.0000514 magnetization
augmentation part 70.5938898 magnetization
Broyden mixing:
rms(total) = 0.10876E+02 rms(broyden)= 0.10870E+02
rms(prec ) = 0.11999E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -32387.71211863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.62946351
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01167070
eigenvalues EBANDS = -12559.14173476
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2574.19018008 eV
energy without entropy = -2574.20185078 energy(sigma->0) = -2574.19407032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2763274E+03 (-0.9753951E+02)
number of electron 1204.0000446 magnetization
augmentation part 55.2313051 magnetization
Broyden mixing:
rms(total) = 0.51166E+01 rms(broyden)= 0.51139E+01
rms(prec ) = 0.53281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -34850.29113085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3139.07954120
PAW double counting = 74351.92070173 -73366.57198279
entropy T*S EENTRO = 0.02493403
eigenvalues EBANDS = -9947.44483377
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2297.86275938 eV
energy without entropy = -2297.88769341 energy(sigma->0) = -2297.87107072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1326018E+02 (-0.5488983E+01)
number of electron 1204.0000442 magnetization
augmentation part 53.9195043 magnetization
Broyden mixing:
rms(total) = 0.23619E+01 rms(broyden)= 0.23615E+01
rms(prec ) = 0.24953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.2575 1.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35333.35495475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.87157841
PAW double counting = 105704.84680328 -104719.63759623
entropy T*S EENTRO = 0.02340717
eigenvalues EBANDS = -9486.77182820
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.60257925 eV
energy without entropy = -2284.62598642 energy(sigma->0) = -2284.61038164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3946395E+01 (-0.9347501E+00)
number of electron 1204.0000445 magnetization
augmentation part 54.4261730 magnetization
Broyden mixing:
rms(total) = 0.94837E+00 rms(broyden)= 0.94827E+00
rms(prec ) = 0.10272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2494 1.0774 1.0774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35590.90948540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.71947357
PAW double counting = 121124.53305333 -120139.41796049
entropy T*S EENTRO = 0.03576566
eigenvalues EBANDS = -9245.03704148
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.65618375 eV
energy without entropy = -2280.69194941 energy(sigma->0) = -2280.66810564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9109746E+00 (-0.2117410E+00)
number of electron 1204.0000442 magnetization
augmentation part 54.0549676 magnetization
Broyden mixing:
rms(total) = 0.21195E+00 rms(broyden)= 0.21182E+00
rms(prec ) = 0.25533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
2.3085 1.3534 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35862.86710808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.87645218
PAW double counting = 131232.40460429 -130248.66648926
entropy T*S EENTRO = 0.03583355
eigenvalues EBANDS = -8989.94851287
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.74520911 eV
energy without entropy = -2279.78104266 energy(sigma->0) = -2279.75715363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3152428E-01 (-0.3732187E-01)
number of electron 1204.0000443 magnetization
augmentation part 54.1046846 magnetization
Broyden mixing:
rms(total) = 0.14265E+00 rms(broyden)= 0.14262E+00
rms(prec ) = 0.17373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
2.2472 1.6465 1.0109 1.0109 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35896.01944783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.44318437
PAW double counting = 131414.58872645 -130430.56503829
entropy T*S EENTRO = 0.03537856
eigenvalues EBANDS = -8958.67954773
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.77673339 eV
energy without entropy = -2279.81211195 energy(sigma->0) = -2279.78852625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3129570E-02 (-0.1279406E-01)
number of electron 1204.0000442 magnetization
augmentation part 54.1255600 magnetization
Broyden mixing:
rms(total) = 0.70031E-01 rms(broyden)= 0.69987E-01
rms(prec ) = 0.97448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
2.2867 2.2867 0.9021 0.9021 1.0499 1.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35922.21889388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.42848874
PAW double counting = 130937.59289952 -129953.41356007
entropy T*S EENTRO = 0.03682160
eigenvalues EBANDS = -8933.62562994
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.77986296 eV
energy without entropy = -2279.81668456 energy(sigma->0) = -2279.79213683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1137579E-01 (-0.3043198E-02)
number of electron 1204.0000442 magnetization
augmentation part 54.1303148 magnetization
Broyden mixing:
rms(total) = 0.54798E-01 rms(broyden)= 0.54726E-01
rms(prec ) = 0.76326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
2.3616 2.3616 1.0824 1.0824 0.9574 0.9574 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35946.04895810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.43154689
PAW double counting = 130758.05023575 -129773.78248687
entropy T*S EENTRO = 0.03491055
eigenvalues EBANDS = -8910.87374645
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.76848717 eV
energy without entropy = -2279.80339772 energy(sigma->0) = -2279.78012402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2390031E-02 (-0.4227944E-02)
number of electron 1204.0000442 magnetization
augmentation part 54.1105905 magnetization
Broyden mixing:
rms(total) = 0.35007E-01 rms(broyden)= 0.34931E-01
rms(prec ) = 0.49356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
2.5268 2.4832 1.1439 1.1439 1.0018 1.0018 0.7923 0.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35952.63804639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.67946955
PAW double counting = 130747.78297542 -129763.49903928
entropy T*S EENTRO = 0.03496152
eigenvalues EBANDS = -8904.54642903
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.76609713 eV
energy without entropy = -2279.80105866 energy(sigma->0) = -2279.77775098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7267005E-02 (-0.6236939E-03)
number of electron 1204.0000442 magnetization
augmentation part 54.1077487 magnetization
Broyden mixing:
rms(total) = 0.23918E-01 rms(broyden)= 0.23910E-01
rms(prec ) = 0.35012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
2.8422 2.4249 1.4478 1.0094 1.0094 1.0487 1.0487 0.7775 0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35961.13141903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.95544888
PAW double counting = 130702.41752470 -129718.08634419
entropy T*S EENTRO = 0.03599840
eigenvalues EBANDS = -8896.37004997
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75883013 eV
energy without entropy = -2279.79482853 energy(sigma->0) = -2279.77082960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.5499345E-02 (-0.7494793E-03)
number of electron 1204.0000442 magnetization
augmentation part 54.1056673 magnetization
Broyden mixing:
rms(total) = 0.13913E-01 rms(broyden)= 0.13904E-01
rms(prec ) = 0.21548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
3.0014 2.4386 1.4759 1.1337 1.1337 1.1217 0.9441 0.9441 0.7915 0.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35966.18226747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.07487880
PAW double counting = 130696.22080644 -129711.86672186
entropy T*S EENTRO = 0.03682057
eigenvalues EBANDS = -8891.45685833
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75333079 eV
energy without entropy = -2279.79015135 energy(sigma->0) = -2279.76560431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.6853331E-03 (-0.5699292E-03)
number of electron 1204.0000442 magnetization
augmentation part 54.1129675 magnetization
Broyden mixing:
rms(total) = 0.29367E-01 rms(broyden)= 0.29308E-01
rms(prec ) = 0.38061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
3.3422 2.4838 2.1150 1.1025 1.0240 1.0240 1.0000 1.0000 0.7947 0.7947
0.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35967.71029137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.06216748
PAW double counting = 130703.90523219 -129719.53624987
entropy T*S EENTRO = 0.03499974
eigenvalues EBANDS = -8889.92851469
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75264545 eV
energy without entropy = -2279.78764519 energy(sigma->0) = -2279.76431203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1243333E-02 (-0.2508701E-03)
number of electron 1204.0000442 magnetization
augmentation part 54.1063781 magnetization
Broyden mixing:
rms(total) = 0.79769E-02 rms(broyden)= 0.78623E-02
rms(prec ) = 0.10686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
3.6871 2.5635 2.2941 1.1046 1.1046 1.0426 1.0426 0.9373 0.9373 0.7580
0.7580 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35969.06606078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.06349751
PAW double counting = 130725.49797348 -129741.12216072
entropy T*S EENTRO = 0.03647156
eigenvalues EBANDS = -8888.58113423
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75140212 eV
energy without entropy = -2279.78787368 energy(sigma->0) = -2279.76355931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1494065E-03 (-0.8344679E-04)
number of electron 1204.0000442 magnetization
augmentation part 54.1059673 magnetization
Broyden mixing:
rms(total) = 0.37653E-02 rms(broyden)= 0.37631E-02
rms(prec ) = 0.47806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
4.2165 2.6612 2.3531 1.1995 1.1995 1.1533 1.0240 1.0240 0.8277 0.8277
0.6797 0.6797 0.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35969.70590577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.06467287
PAW double counting = 130735.47355887 -129751.09888335
entropy T*S EENTRO = 0.03606407
eigenvalues EBANDS = -8887.94077047
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75125271 eV
energy without entropy = -2279.78731678 energy(sigma->0) = -2279.76327407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5284930E-04 (-0.1564393E-04)
number of electron 1204.0000442 magnetization
augmentation part 54.1064282 magnetization
Broyden mixing:
rms(total) = 0.29110E-02 rms(broyden)= 0.29087E-02
rms(prec ) = 0.35018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
4.5820 2.7621 2.4112 1.3104 1.3104 0.9761 0.9761 1.1794 1.0408 1.0408
0.7042 0.7042 0.7156 0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35969.85324927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.05091861
PAW double counting = 130740.28494366 -129755.91157580
entropy T*S EENTRO = 0.03594304
eigenvalues EBANDS = -8887.77819118
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75119986 eV
energy without entropy = -2279.78714290 energy(sigma->0) = -2279.76318088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2876690E-04 (-0.5343442E-05)
number of electron 1204.0000442 magnetization
augmentation part 54.1062944 magnetization
Broyden mixing:
rms(total) = 0.17308E-02 rms(broyden)= 0.17289E-02
rms(prec ) = 0.21423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
4.8418 2.7127 2.5782 1.9086 1.0467 1.0467 1.2241 1.0909 1.0909 0.9374
0.8355 0.8355 0.7153 0.7153 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35969.82285128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.03928233
PAW double counting = 130742.99774067 -129758.62678936
entropy T*S EENTRO = 0.03604675
eigenvalues EBANDS = -8887.79461128
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75117110 eV
energy without entropy = -2279.78721785 energy(sigma->0) = -2279.76318668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.9259340E-05 (-0.2621996E-05)
number of electron 1204.0000442 magnetization
augmentation part 54.1062944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18516.98378547
-Hartree energ DENC = -35969.79259446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.03258357
PAW double counting = 130742.06770033 -129757.69834440
entropy T*S EENTRO = 0.03593436
eigenvalues EBANDS = -8887.81645231
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75116184 eV
energy without entropy = -2279.78709619 energy(sigma->0) = -2279.76313996
--------------------------------------------------------------------------------------------------------
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 -89.4638 2 -89.9355 3 -90.2663 4 -88.6359 5 -89.6061
6 -88.8684 7 -89.9787 8 -89.2350 9 -89.2096 10 -88.7925
11 -89.0037 12 -88.8086 13 -89.3672 14 -88.6901 15 -88.5180
16 -89.8143 17 -89.8588 18 -90.0924 19 -90.9515 20 -89.5546
21 -88.5720 22 -89.4276 23 -88.9535 24 -88.1735 25 -90.0828
26 -89.0103 27 -89.2568 28 -90.0263 29 -89.1051 30 -89.1674
31 -87.7748 32 -89.0952 33 -89.2934 34 -89.0661 35 -89.9561
36 -88.8115 37 -88.4840 38 -89.2087 39 -87.8134 40 -90.5964
41 -91.3073 42 -90.8957 43 -90.0578 44 -88.8757 45 -89.8124
46 -89.1402 47 -90.0814 48 -88.5125 49 -90.4588 50 -89.1072
51 -88.8508 52 -89.2759 53 -88.5618 54 -89.3524 55 -89.4281
56 -89.2339 57 -89.1800 58 -88.9280 59 -89.0036 60 -89.3534
61 -89.4196 62 -89.4083 63 -89.6675 64 -89.7275 65 -88.0303
66 -90.3611 67 -90.1536 68 -89.2558 69 -89.7711 70 -54.0037
71 -54.2248 72 -52.8024 73 -53.3902 74 -52.8409 75 -53.2790
76 -53.0323 77 -53.0292 78 -54.7146 79 -52.6640 80 -52.9073
81 -53.3257 82 -53.1793 83 -52.8352 84 -52.7846 85 -53.0230
86 -53.1640 87 -52.2819 88 -52.4824 89 -53.6037 90 -53.0541
91 -52.7693 92 -53.3182 93 -51.6914 94 -53.3396 95 -54.1663
96 -52.8314 97 -53.3825 98 -53.0649 99 -53.3438 100 -53.2273
101 -54.3680 102 -53.0998 103 -53.0172 104 -53.0994 105 -53.3051
106 -53.2870 107 -52.5438 108 -52.8518 109 -52.6845 110 -52.4621
111 -53.0931 112 -52.3812 113 -51.4686 114 -54.4487 115 -52.8005
116 -53.7092 117 -53.1343 118 -52.6492 119 -53.3163 120 -52.8308
121 -52.7385 122 -53.1127 123 -52.6030 124 -53.0706 125 -52.6006
126 -53.5591 127 -53.3563 128 -54.0789 129 -75.3025 130 -75.0198
131 -75.2777 132 -75.4263 133 -75.0860 134 -75.3873 135 -74.9214
136 -75.2119 137 -75.6828 138 -76.5245 139 -75.1657 140 -74.8775
141 -75.5427 142 -75.5423 143 -74.6213 144 -75.6628 145 -75.9436
146 -75.6355 147 -75.9618 148 -77.2220 149 -76.0498 150 -75.4998
151 -75.4927 152 -75.2989 153 -75.1327 154 -75.1723 155 -75.5018
156 -75.5386 157 -75.2615 158 -75.6061 159 -75.5479 160 -75.4237
161 -74.4565 162 -75.1844 163 -71.7679 164 -74.4799 165 -74.9796
166 -74.9713 167 -75.3317 168 -74.8210 169 -75.3542 170 -74.9592
171 -75.2263 172 -74.9074 173 -75.2269 174 -74.8543 175 -75.1077
176 -75.0704 177 -74.6513 178 -73.4183 179 -76.0457 180 -75.9978
181 -76.0577 182 -77.1999 183 -75.5999 184 -75.4901 185 -75.1465
186 -75.3823 187 -75.0940 188 -75.3436 189 -74.0782 190 -75.8166
191 -76.4906 192 -75.7133 193 -74.9051 194 -75.4872 195 -75.0332
196 -75.3926 197 -75.4600 198 -75.4037 199 -75.4897 200 -75.3253
201 -75.2529 202 -75.1014 203 -75.4573 204 -75.3753 205 -75.3976
206 -75.3392 207 -75.1741 208 -75.5845 209 -75.5479 210 -75.3494
211 -75.4099 212 -75.4887 213 -75.3311 214 -75.3016 215 -75.4813
216 -75.0951 217 -36.7530 218 -35.7995 219 -35.1272 220 -36.9572
221 -35.7300 222 -37.0486 223 -35.1583 224 -35.0510 225 -35.4300
226 -34.8859 227 -33.8167 228 -35.2557 229 -37.6175 230 -35.2421
231 -35.3982 232 -35.3716 233 -36.6556 234 -36.6413 235 -35.5854
236 -35.9717 237 -35.3964 238 -37.6484 239 -37.9830 240 -36.9143
241 -37.1866 242 -36.7535 243 -37.0755 244 -37.0206 245 -37.0232
246 -36.5377 247 -36.7685 248 -37.2015 249 -37.0706 250 -36.5213
251 -36.8771 252 -36.8966 253 -37.0825 254 -36.2388 255 -36.2060
256 -36.8378 257 -37.0197 258 -36.4779 259 -37.1141 260 -35.9711
261 -37.3217 262 -38.0925 263 -36.8742 264 -37.2221 265 -36.9769
266 -37.1208 267 -37.1412 268 -37.0004 269 -36.8010 270 -37.2116
271 -37.2804 272 -36.9348 273 -37.7253 274 -37.9394 275 -36.9560
276 -37.1795 277 -36.8261 278 -37.2151 279 -36.9174 280 -37.0347
281 -36.4595 282 -36.5927 283 -37.2513 284 -37.0525 285 -36.7158
286 -36.7800 287 -36.7711 288 -37.1037 289 -36.2377 290 -36.6297
291 -36.8617 292 -36.9829 293 -36.3520 294 -37.0310 295 -35.9688
296 -37.4003 297 -38.2065 298 -36.8929 299 -37.1353 300 -36.9111
301 -37.1329 302 -37.2742 303 -37.0043 304 -36.9530 305 -37.1444
306 -37.3752 307 -37.1338 308 -36.5611 309 -36.5624 310 -36.6690
311 -36.7940 312 -36.7048 313 -36.7991 314 -36.5828 315 -36.5897
316 -36.6697 317 -36.2980 318 -36.1526 319 -36.4568 320 -37.0370
321 -36.9595 322 -37.1218 323 -36.3306 324 -36.4274 325 -36.4034
326 -35.4752 327 -35.4394 328 -35.4325 329 -37.6339 330 -38.0173
331 -37.9675 332 -36.8598 333 -36.6967 334 -36.8174 335 -37.5585
336 -37.4423 337 -37.1780 338 -37.1100 339 -37.1264 340 -37.2787
341 -36.5107 342 -36.5987 343 -36.4810 344 -37.1668 345 -37.2008
346 -37.2283 347 -36.6334 348 -36.6819 349 -36.6032 350 -36.6789
351 -36.5670 352 -36.5101 353 -36.9960 354 -36.9295 355 -36.8899
356 -36.5240 357 -36.6244 358 -36.4565 359 -36.8192 360 -36.8377
361 -36.9833 362 -36.4248 363 -36.5397 364 -36.4947 365 -37.3788
366 -37.5728 367 -37.5360 368 -37.1159 369 -37.2148 370 -37.3109
371 -39.2040 372 -36.7060 373 -36.9994 374 -39.7241 375 -39.5876
376 -38.9543 377 -39.7532 378 -36.3700 379 -36.5152 380 -36.2724
E-fermi : 0.5907 XC(G=0): -7.2149 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.5984 2.00000
2 -21.1705 2.00000
3 -20.6688 2.00000
4 -20.5306 2.00000
5 -20.5215 2.00000
6 -20.4078 2.00000
7 -20.3230 2.00000
8 -20.3078 2.00000
9 -20.2451 2.00000
10 -20.2121 2.00000
11 -20.2021 2.00000
12 -20.1573 2.00000
13 -20.1302 2.00000
14 -20.1147 2.00000
15 -20.1009 2.00000
16 -20.0680 2.00000
17 -20.0181 2.00000
18 -19.9175 2.00000
19 -19.8672 2.00000
20 -19.8283 2.00000
21 -19.8037 2.00000
22 -19.7802 2.00000
23 -19.7540 2.00000
24 -19.7221 2.00000
25 -19.6938 2.00000
26 -19.6735 2.00000
27 -19.6658 2.00000
28 -19.6251 2.00000
29 -19.6108 2.00000
30 -19.5962 2.00000
31 -19.5699 2.00000
32 -19.5521 2.00000
33 -19.5225 2.00000
34 -19.4677 2.00000
35 -19.4534 2.00000
36 -19.4356 2.00000
37 -19.4174 2.00000
38 -19.3951 2.00000
39 -19.3564 2.00000
40 -19.3432 2.00000
41 -19.3098 2.00000
42 -19.2923 2.00000
43 -19.2802 2.00000
44 -19.2720 2.00000
45 -19.2347 2.00000
46 -19.2140 2.00000
47 -19.1880 2.00000
48 -19.1838 2.00000
49 -19.1626 2.00000
50 -19.1350 2.00000
51 -19.1253 2.00000
52 -19.1061 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
19.120 26.680 0.002 0.011 -0.014 0.004 0.021 -0.027
26.680 37.234 0.003 0.016 -0.020 0.005 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 7.968 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.005 7.968 0.001 0.003 14.869 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.523 -3.348 0.172 -0.992 -1.028 -0.069 0.390 0.443
-3.348 1.634 -0.135 0.563 0.840 0.048 -0.210 -0.326
0.172 -0.135 3.338 0.101 -0.263 -0.854 -0.020 0.058
-0.992 0.563 0.101 3.640 0.605 -0.020 -0.942 -0.297
-1.028 0.840 -0.263 0.605 4.406 0.057 -0.293 -1.329
-0.069 0.048 -0.854 -0.020 0.057 0.228 0.003 -0.011
0.390 -0.210 -0.020 -0.942 -0.293 0.003 0.260 0.123
0.443 -0.326 0.058 -0.297 -1.329 -0.011 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 1014.70409 1014.70409 1014.70409
Ewald -5265.86461 -8296.71843 -4955.04111 657.65904 -1728.45443 958.25168
Hartree 12972.93523 10494.22369 12502.60656 422.52358 -1733.69155 463.20911
E(xc) -4970.12225 -4972.28172 -4968.95714 1.46021 0.60531 1.38308
Local -22667.70229-17200.67091-22425.77818 -1046.17654 3515.26613 -1345.74328
n-local -578.70809 -579.68596 -540.06874 -12.28001 -3.89794 6.92152
augment 254.65377 256.83451 245.60628 0.62953 -2.26300 -5.11194
Kinetic 19048.52414 19153.02616 18907.99654 -20.21610 -37.35117 -105.84360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -191.5800154 -130.5685725 -218.9316739 3.5997088 10.2133608 -26.9334339
in kB -61.1568816 -41.6805830 -69.8881792 1.1491124 3.2603468 -8.5977905
external PRESSURE = -57.5752146 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.399E+02 0.332E+02 0.438E+02 -.433E+02 -.358E+02 -.471E+02 0.332E+01 0.260E+01 0.334E+01 0.170E-03 -.109E-03 0.595E-03
0.340E+02 -.170E+02 -.137E+02 -.373E+02 0.185E+02 0.181E+02 0.321E+01 -.148E+01 -.441E+01 0.144E-03 -.465E-03 0.910E-03
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-----------------------------------------------------------------------------------------------
-.211E+02 0.115E+02 0.272E+02 0.657E-12 0.291E-12 -.329E-12 0.212E+02 -.116E+02 -.272E+02 0.701E-04 0.217E-02 0.190E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68466 1.47164 17.06824 -0.003908 -0.063246 0.008738
4.51150 1.46654 6.59233 0.001242 -0.026470 0.105567
16.87420 4.69872 0.68769 -0.015851 -0.118942 0.075371
5.33641 4.10129 5.05522 0.064518 0.073216 -0.037335
1.69997 1.80348 9.00525 0.000824 -0.015319 -0.128543
4.82067 1.78800 13.45774 0.017422 0.026157 0.136730
1.63925 4.64282 10.61196 0.012956 0.115373 0.107612
4.62632 4.59282 11.99259 -0.037756 0.127809 -0.092805
0.30381 7.84403 17.00596 0.036872 0.045563 -0.027777
4.34643 7.09352 6.15009 -0.000411 0.019568 0.065963
1.16400 10.18138 2.23075 0.005561 -0.012423 0.011280
4.20876 9.44034 3.76133 0.013305 0.028431 -0.096678
1.47980 6.41053 7.93706 0.035625 0.005396 -0.004970
4.95589 6.80322 14.42605 -0.000309 -0.028026 0.111233
5.08421 9.92849 13.86008 0.046607 0.095821 0.028770
1.38300 13.18506 0.05071 0.005861 -0.026828 -0.047069
4.49233 13.70877 7.05465 0.014906 0.107890 0.050173
1.69033 15.80295 2.19544 0.013494 -0.001193 0.063582
4.13490 15.90389 4.65178 0.016697 -0.021092 -0.157888
1.47569 14.52061 7.97879 0.042413 -0.025126 0.027039
4.43286 12.95899 14.78764 0.050442 -0.005436 0.048909
1.60950 16.10291 10.72511 -0.007669 -0.102855 0.102554
4.64778 15.78605 12.37554 -0.006503 -0.168680 -0.044199
6.90813 2.09295 15.69508 -0.012542 0.007502 -0.038479
9.98286 1.58712 6.54146 0.014543 -0.012524 0.086447
7.06015 5.20604 2.94534 0.007213 -0.061288 -0.056433
9.74594 4.03766 4.28077 -0.020131 -0.013191 -0.045339
7.27072 1.44702 8.43262 0.004839 -0.108133 -0.151408
9.88094 2.02735 14.61979 0.034574 -0.005110 0.141531
7.52194 4.31409 9.99615 -0.052088 0.049570 0.032063
9.80674 4.34979 12.43706 0.140271 -0.226177 -0.299993
7.22350 6.96304 0.32936 0.009495 -0.026116 -0.087566
9.98476 7.31099 5.65955 -0.003527 -0.034550 0.067890
6.98703 9.83552 2.01712 -0.003982 0.044344 0.088836
9.74063 10.11806 3.88835 -0.025062 0.132590 -0.062731
7.64958 6.81868 7.90110 -0.029632 0.044906 -0.107324
7.64083 11.11906 11.31835 -0.016736 0.027694 0.022775
10.27147 11.31614 12.86404 -0.027454 0.071726 -0.079211
7.18770 12.12957 16.60662 0.117855 0.131058 -0.021855
10.24602 13.18017 6.58882 -0.000260 -0.057500 0.043161
7.11938 15.88747 3.33389 0.003797 0.012025 -0.028086
9.99259 15.90341 4.69956 -0.053950 -0.017153 -0.159901
7.47233 13.57576 8.61843 -0.013113 -0.071713 -0.079779
10.23081 13.71875 14.77445 -0.070732 -0.089045 0.125860
7.35876 16.05941 10.60444 -0.006608 -0.026919 0.131356
9.58727 16.42003 13.01496 -0.008530 -0.026732 -0.128558
12.33986 1.14533 16.71880 0.017485 -0.013961 -0.031050
15.96938 1.30748 7.52923 0.026623 0.077457 -0.041227
14.07044 3.23659 1.48992 0.084047 -0.021201 0.039460
15.38486 2.97717 4.65622 -0.061342 -0.021806 -0.050063
12.91586 1.78823 8.96282 0.019282 -0.051026 -0.097516
15.45919 0.14901 15.57599 -0.059379 -0.000426 -0.057336
13.02828 3.84538 11.43440 0.034225 0.009486 -0.010283
15.90136 4.99125 12.26798 0.018747 0.040971 -0.040152
13.26609 7.98292 16.96547 0.088671 0.013788 -0.025918
16.99828 5.49064 5.58003 0.052883 0.077344 0.059343
12.13509 10.50238 1.53900 -0.022973 0.070698 0.073931
16.79842 10.25604 5.16333 0.030960 -0.075170 -0.068088
15.29562 8.12939 14.39380 0.011196 0.040962 0.031326
12.36219 12.08061 11.09761 0.053742 0.003664 -0.009107
14.92915 11.21280 12.94190 0.014921 0.069777 -0.026388
12.62952 13.50516 16.83004 -0.011386 0.029097 -0.025126
16.03663 13.01092 6.80062 -0.040091 0.068990 0.086458
11.95366 16.17912 2.01723 -0.020639 -0.017115 0.054098
14.35983 13.35003 4.31030 0.033933 0.023151 -0.029464
13.17720 13.19063 8.49023 -0.005158 -0.022674 -0.107677
15.66394 13.21651 15.27647 0.022139 0.079354 0.070270
13.64209 15.69361 10.68101 0.015293 -0.001542 0.048098
16.18697 15.87036 12.73762 0.015735 -0.002304 -0.048948
1.37115 0.56408 1.55343 -0.013684 0.015701 -0.020351
0.90524 3.39810 0.01711 0.025738 0.037586 -0.006349
4.03715 5.40183 5.37802 -0.029406 -0.020435 -0.031183
3.22559 2.13221 7.87299 0.017520 -0.082148 0.028808
5.82191 4.99472 10.58592 -0.016324 -0.113125 -0.007038
17.05121 9.06960 1.25780 0.030892 -0.008070 0.003260
2.78282 9.16840 2.49865 0.048146 0.097146 -0.013029
2.83215 7.52727 7.26797 0.041909 -0.038401 0.009908
17.14584 8.34753 9.18121 -0.051530 0.017760 0.042636
3.99545 11.49995 13.55770 -0.040588 -0.008572 -0.028642
6.45212 10.07519 12.44552 -0.031867 0.077900 -0.005333
16.95311 8.46224 15.28121 -0.022083 -0.123939 -0.001319
1.45292 11.96995 1.55356 0.019694 -0.010369 -0.020981
4.82172 14.73509 14.00032 0.017099 -0.003286 -0.041752
3.14767 15.26037 11.37019 0.033077 0.061763 -0.023640
3.04972 12.91643 16.24700 -0.030853 0.130472 -0.025450
10.48834 5.73260 4.72094 0.021736 0.003065 -0.005399
11.52833 4.93101 11.72994 -0.079136 -0.014608 0.001659
8.57066 2.90469 15.59717 0.026611 -0.039121 0.039484
10.16031 11.40498 5.56888 0.003802 0.040384 -0.030847
5.82364 7.23862 7.40026 -0.002336 -0.136611 -0.015511
6.50884 6.71553 15.63866 -0.044370 0.086635 0.030639
6.90080 12.20360 9.86550 0.032409 0.007658 0.022324
8.82336 12.81917 15.55062 -0.082019 0.141480 0.050977
15.85254 1.43326 5.61640 0.044357 -0.007981 0.053077
15.29733 2.53195 2.73970 0.014174 0.134477 0.008979
14.67599 2.31029 8.42551 -0.010983 -0.071970 0.044913
11.65966 2.00424 7.42473 0.008416 -0.140454 0.004849
12.71624 0.12773 9.91268 -0.004106 0.008601 0.021150
15.40868 6.30562 13.67402 -0.004791 -0.002381 -0.015539
13.58468 0.36850 15.54825 0.054125 0.086914 0.030531
11.76747 6.95722 7.69347 -0.009850 -0.007705 -0.022657
14.68923 9.35356 13.06355 -0.031030 -0.065198 -0.003951
11.79496 11.87704 0.26418 -0.005887 -0.011591 0.016418
15.59852 14.20148 5.45525 0.032668 -0.017828 -0.056808
12.64772 14.57394 1.28265 0.042263 0.018409 -0.040750
16.40588 14.31308 13.83336 -0.005885 0.021420 0.045686
6.81430 4.14583 6.15354 -0.103270 0.028446 0.018044
3.48246 2.10606 14.69307 -0.002155 -0.059859 -0.090214
3.44269 6.36886 15.41917 -0.000977 0.084837 -0.078598
4.73013 9.75386 15.72463 -0.048913 0.005002 -0.083332
1.39246 15.73709 6.58199 -0.042424 -0.010142 -0.013071
7.10033 6.79275 3.86132 0.006866 0.045658 0.061610
7.65822 10.43042 15.86969 0.011012 -0.010704 -0.025745
7.42128 15.77082 1.55095 0.043096 0.099250 0.085678
15.57715 16.64080 8.07397 -0.051671 -0.045736 0.055078
13.08054 4.72624 1.85876 -0.057708 0.013345 0.002183
15.91434 15.92041 16.82853 0.054304 0.010474 0.008234
13.35733 2.58880 12.77028 0.006291 0.009868 0.011199
0.56274 6.55782 4.24034 -0.035411 -0.043359 -0.035137
15.20136 9.35055 4.88091 -0.014853 0.080901 0.050637
11.05868 13.40664 10.78121 -0.027508 -0.007128 0.037099
15.24093 12.95538 2.70546 -0.070320 -0.024905 0.042621
12.85688 15.19209 12.30072 -0.043447 0.000274 -0.075364
4.42662 11.89812 6.75071 -0.005073 -0.109810 -0.029245
8.14598 8.16658 9.06303 0.014237 -0.043706 0.075813
13.25987 16.93940 3.11092 0.030510 -0.073378 -0.053936
13.75987 3.75779 5.12465 0.028957 -0.069661 0.058159
11.41418 6.86932 15.36148 0.106599 0.037855 0.023892
4.67429 2.61219 5.41759 -0.027280 -0.049176 -0.028322
5.78616 4.25255 3.44865 -0.041549 -0.053198 0.018645
0.36421 1.69490 8.04634 0.013124 0.014930 0.001007
1.82066 0.51776 10.02818 0.027421 0.061739 0.002393
4.78097 3.00041 12.35656 0.016308 -0.095333 -0.024010
1.53498 3.12777 9.99180 -0.021698 -0.061166 0.006862
4.98815 5.58956 13.25808 0.025801 -0.032304 -0.007424
2.99289 4.78581 11.55270 0.005980 0.014836 0.005941
16.33605 1.38841 16.31365 0.046359 0.107809 0.022666
16.82453 6.23277 0.10095 -0.035666 0.067991 -0.048156
4.32993 8.22838 4.90518 0.011118 -0.020540 0.019726
5.63825 9.64293 2.97709 -0.029882 -0.011045 0.025554
0.96580 5.32677 6.79712 -0.022368 -0.075240 -0.054689
1.87734 5.66156 9.33538 0.019700 0.040715 -0.015972
4.79978 8.24816 13.59064 -0.034634 -0.010071 -0.073432
0.09984 7.31577 8.19893 -0.028685 -0.059450 -0.048249
4.29439 14.58685 5.62028 0.000982 -0.099145 0.041480
1.66329 14.67807 0.95485 0.004229 0.023025 -0.026531
4.09299 0.13763 5.64780 -0.034046 0.029589 0.029079
5.63333 15.98012 3.85154 -0.013351 0.001058 0.005958
3.02232 15.83068 3.38468 -0.006819 0.000322 -0.005065
3.10033 14.02627 7.95894 0.009017 0.007016 0.007315
0.24723 13.40780 7.69798 -0.051873 -0.052512 -0.007225
1.13233 15.10905 9.47525 -0.022382 -0.038044 -0.020156
4.58561 0.32211 12.77262 -0.021270 0.045168 -0.022094
5.93812 15.64627 11.31265 -0.007355 -0.016726 0.004218
17.02621 13.09698 16.34814 0.002070 -0.014276 -0.000971
9.67323 2.87258 5.50514 -0.023716 0.044068 -0.009331
8.39771 4.27016 3.34276 0.038627 -0.041041 0.010983
8.64842 1.33781 7.49286 -0.010284 -0.006426 0.014558
5.94357 1.22991 7.42777 0.000725 -0.008825 0.001209
7.25420 0.30371 9.61132 -0.017040 0.044206 -0.009456
10.19192 2.85095 13.23155 0.011100 0.053019 -0.038927
7.22468 2.88831 9.17956 -0.009142 0.070797 0.039785
9.18489 5.35908 13.46479 -0.106090 0.193779 0.145939
8.75232 4.08789 11.06081 0.049649 0.022562 0.089515
6.28735 1.78645 14.19411 0.008903 0.011101 -0.002004
6.87946 5.65156 1.34918 -0.021381 -0.080733 0.035586
9.84862 8.64938 4.68064 0.000771 -0.035671 0.005736
7.03556 8.38101 1.17133 -0.002590 -0.025947 0.005012
10.92078 10.28625 2.69522 0.000483 -0.001853 0.008842
8.28923 10.04870 3.09525 0.018793 0.006629 0.019554
8.66713 6.94417 6.58504 -0.005826 0.002735 0.008176
7.88029 5.41287 8.76717 0.036116 -0.085154 0.040006
10.14003 10.00206 13.82929 -0.000553 -0.004700 0.132677
10.87200 12.56312 13.72856 0.104378 0.027627 -0.025519
11.34529 10.90115 11.66061 -0.035163 -0.126806 0.017190
8.82276 11.81529 12.25579 0.007847 0.033263 -0.012705
8.85324 6.89118 0.05775 0.013953 0.013325 0.030582
6.87765 11.13952 1.08643 -0.014877 0.061961 -0.034131
10.28657 14.54308 5.57362 0.027742 -0.045291 0.022476
10.20381 0.20673 5.57405 0.030446 0.054446 0.035383
10.69858 15.94914 3.18661 0.003931 0.002873 0.002155
8.31948 15.84933 4.36816 0.009981 -0.003068 0.006933
8.84066 13.30805 7.58846 -0.003183 -0.001414 -0.002519
6.02902 13.95819 7.74535 -0.002658 0.021678 -0.010266
9.79680 15.01867 13.84050 -0.002349 0.019235 -0.039137
7.83647 14.85313 9.58500 0.057136 0.018323 0.009253
9.36090 0.52329 14.14682 -0.046983 -0.012126 0.036348
8.42081 16.28650 11.84445 -0.000573 0.016394 0.002861
5.80747 12.59610 15.63585 -0.066770 0.011177 -0.039453
11.64948 0.18683 0.75791 -0.035890 0.027605 -0.016267
13.23734 2.27306 0.49217 -0.003036 -0.011193 -0.028119
16.61801 4.06126 4.87203 0.011262 -0.083633 -0.056860
12.64257 3.02577 10.03627 -0.018809 0.094105 0.054923
0.21252 5.08344 11.38987 -0.024940 0.017469 0.018364
14.53150 4.70623 11.34363 -0.005694 0.024021 -0.018261
11.18737 1.79243 15.72833 -0.045309 0.040902 -0.046465
14.28818 7.41743 0.97769 -0.026253 0.010721 0.030767
12.46817 9.21272 0.54386 -0.023653 -0.023527 -0.010136
16.44702 11.62050 6.02847 0.014559 -0.024880 -0.002960
0.42533 10.50646 3.71552 -0.008438 0.000857 0.017562
15.61505 6.10353 6.23573 -0.024979 -0.017461 -0.038177
11.22887 7.76060 6.64869 -0.014651 0.070091 -0.022061
15.28995 11.82778 14.44566 -0.026939 -0.117875 -0.047681
16.28278 11.49744 12.01690 0.014224 0.002147 0.025674
13.67110 11.98571 12.14778 -0.010939 0.031432 -0.020065
14.13292 8.31318 15.60071 0.006983 0.003109 -0.005175
12.21098 6.80036 16.55621 -0.096051 -0.123536 -0.054133
14.59224 12.87698 7.66189 0.017841 -0.006252 -0.015603
11.74745 13.27336 7.50205 0.007040 0.004941 0.003109
12.97806 11.93004 9.54902 -0.010320 -0.120862 0.068050
13.53366 14.53519 9.42614 0.023979 0.051518 0.021251
15.89078 17.00006 13.95537 -0.022493 0.091274 0.048459
0.49211 16.15716 11.96245 0.005040 0.010948 -0.008890
15.16996 15.92608 11.39952 -0.000971 0.007730 -0.009161
14.21522 13.45194 16.15586 -0.007969 -0.000017 0.005583
11.56916 14.11707 15.70876 0.040766 0.045461 0.004545
16.92927 4.77934 2.16632 -0.001622 -0.001396 0.006787
1.64759 0.97174 16.06761 0.006414 -0.023764 -0.007605
3.94300 10.68762 4.49671 -0.019898 0.089390 0.033685
0.22072 7.96273 10.18809 0.007553 -0.020650 0.023482
1.75980 7.59439 17.04377 0.006810 -0.003849 0.002821
16.11381 8.72346 9.16711 -0.014898 0.028165 0.012372
6.99577 0.80228 16.44528 0.009086 -0.078288 0.030156
5.94389 2.95426 16.45063 -0.016470 0.037638 0.013054
10.72454 3.41035 3.34389 0.013104 -0.028389 -0.017115
8.36177 10.06033 10.58204 0.031867 -0.050266 -0.023909
7.05611 13.29356 0.42136 -0.027871 0.059982 0.025844
10.80118 16.77802 12.26694 0.000104 0.023128 -0.011282
15.38340 4.10831 0.47084 -0.007793 -0.008885 -0.000749
16.12675 3.78872 13.11365 0.012217 -0.083961 0.030509
0.61099 9.50420 6.01666 0.018184 -0.029864 0.009176
13.34965 10.70825 2.37015 -0.000913 0.004815 0.006531
12.16127 7.62076 8.47479 0.019793 0.062297 0.040372
12.59900 6.34119 7.31422 0.031909 -0.054963 -0.006629
13.17224 14.22820 4.11949 -0.025908 0.032373 -0.001612
0.56245 15.45886 3.10226 -0.009902 -0.017217 0.009757
13.81338 12.10553 4.91276 -0.022482 -0.075880 0.028557
0.91626 1.00940 2.45917 -0.010073 0.032983 0.016167
1.87275 3.62524 0.50393 0.008482 0.008703 0.004967
3.26898 4.94059 6.01884 -0.011742 -0.035434 0.008401
2.80951 2.98604 7.30612 -0.030775 0.092839 -0.042547
6.00884 6.07308 10.70560 0.020792 0.173626 0.010107
16.24572 9.73205 0.90026 -0.041284 0.060429 -0.012004
2.42349 8.13495 2.62302 -0.035468 -0.152415 0.018604
2.24967 8.25401 6.67367 -0.030545 0.066935 -0.032132
2.92187 11.29551 13.72156 -0.006451 -0.011689 -0.000695
5.82001 9.56797 11.68187 -0.014889 -0.025330 -0.019007
0.60866 8.13928 14.59689 0.010774 -0.013941 -0.007136
0.85816 12.52743 2.29792 -0.018970 0.045017 0.017348
5.89565 14.81299 14.26097 0.000683 0.008496 0.006507
2.72270 14.39354 11.90427 -0.030295 -0.102949 0.038327
3.10703 11.82268 16.39578 0.002317 -0.166669 0.005955
10.75609 6.07132 3.69968 0.006079 0.026710 -0.012724
11.32330 5.46275 10.78448 -0.003541 0.037685 -0.027025
8.47218 3.88520 15.09263 -0.017239 0.115966 -0.019372
11.21091 11.06965 5.67682 0.011939 -0.024112 -0.003630
5.87614 8.33781 7.51117 0.005654 0.171349 0.010340
6.82761 5.66651 15.49468 0.026370 -0.156643 -0.012126
6.43885 11.40544 9.25449 -0.032315 -0.085772 -0.034543
9.40268 11.88842 15.66531 0.060148 -0.110202 -0.002119
16.82321 1.08817 5.21557 0.010239 -0.014061 -0.006027
15.22242 1.44308 2.67567 -0.012013 -0.174205 -0.003336
14.58383 3.33209 8.03418 -0.011766 0.149408 -0.040315
12.34908 1.80287 6.57997 0.001250 -0.010074 -0.004578
11.97444 16.64148 9.30319 -0.021280 -0.039221 -0.014355
15.92484 5.80558 14.51893 0.011216 -0.038921 0.016790
13.37170 0.90367 14.60849 -0.005430 0.032994 -0.024233
13.59797 9.16777 13.06644 -0.006728 -0.007547 0.000597
11.59177 11.30341 16.49225 -0.014838 -0.044070 -0.028282
15.16047 15.11242 5.87338 -0.037045 0.114318 0.029544
12.41209 13.82104 2.05196 -0.011573 -0.077549 0.041181
16.70173 13.49408 13.15512 0.019686 -0.088608 -0.036976
2.37720 1.03522 1.51315 0.019924 0.028674 -0.002238
1.05404 3.62720 16.09483 -0.002263 0.017881 -0.008710
3.53169 5.59525 4.41661 -0.000797 0.003068 -0.002127
3.93289 2.60025 8.58628 0.013257 0.029393 0.017238
5.23659 4.91600 9.64909 0.002013 -0.002071 -0.004128
16.57367 8.49085 2.06710 -0.017119 -0.044780 0.025802
3.27638 9.17063 1.50667 0.004317 -0.000014 -0.003903
3.21544 8.10984 8.12363 0.011343 0.045165 0.028617
4.09051 11.85734 12.51941 0.003587 0.018424 -0.013063
7.17941 9.28241 12.70320 0.044999 -0.070541 0.022466
17.04727 9.55702 15.35954 0.011779 0.176777 0.010224
2.49778 12.16345 1.87360 0.004538 0.013558 0.001309
4.33001 15.40116 14.73667 -0.027810 0.061065 0.027144
3.59226 14.82889 10.45572 0.004572 -0.025761 -0.021088
3.69687 13.29388 17.06652 0.007851 0.013623 0.008233
11.46620 5.48900 5.17952 0.009954 -0.016808 0.000288
11.79760 5.71500 12.45636 0.026348 0.087294 0.045652
8.90976 3.08272 16.63114 0.002494 0.012490 -0.000601
9.62402 10.80459 6.32656 -0.015730 -0.052896 0.023233
5.29370 6.93789 8.32823 -0.005352 -0.014275 0.011483
7.29803 7.26661 15.09222 0.020093 0.040586 -0.019203
6.03400 12.75605 10.27917 -0.025739 0.042553 0.006929
8.29131 12.63737 14.58985 0.018793 -0.001865 -0.015944
15.12642 0.65013 5.33728 -0.045785 -0.079834 -0.016187
16.31456 2.76266 2.37762 0.000495 0.004472 0.002451
15.12474 2.45423 9.42890 0.005222 0.006908 0.005269
11.59933 3.10644 7.43428 -0.004839 0.176334 -0.001579
12.11735 0.48145 10.77532 -0.012355 0.021064 0.008168
14.36116 5.94701 13.76573 -0.015220 -0.018725 0.001867
13.22048 16.40927 15.35302 -0.036761 -0.151120 -0.026780
15.04003 8.97747 12.08609 0.002656 -0.024262 -0.014617
10.81388 12.31774 0.53328 -0.021809 0.031208 0.000808
16.47856 14.48454 4.85906 0.002720 0.017348 -0.002223
13.72131 14.77161 1.45847 0.008105 0.010120 0.005947
0.21555 14.62579 14.29067 0.011143 0.018104 0.001695
6.49530 4.17462 7.20118 -0.000660 0.000152 -0.004695
7.38541 3.22546 6.01687 0.050828 -0.119170 -0.010350
7.49783 4.97914 5.98693 0.049022 0.086425 -0.009888
3.58019 3.11360 15.11065 0.005439 0.142656 0.048533
2.49327 2.01499 14.22213 0.001746 -0.001274 0.007093
3.53727 1.39133 15.52110 0.003776 -0.063296 0.044633
3.34867 7.01420 16.29656 -0.006077 0.054924 0.037405
2.51677 6.41853 14.82788 -0.000443 0.004435 -0.002765
3.56767 5.34176 15.78298 0.006113 -0.151802 0.042912
5.16962 8.86751 16.18698 0.038514 -0.100122 0.038284
4.92475 10.60855 16.36790 0.017108 0.093501 0.051346
3.63547 9.58862 15.68208 -0.001212 -0.005756 0.004103
0.39363 16.13415 6.39555 -0.011753 0.024872 -0.006575
2.07462 16.57321 6.75001 0.049356 0.098011 0.007261
1.70459 15.21703 5.66492 0.008069 -0.034106 -0.020086
6.23560 7.38573 3.55508 -0.027134 0.045232 -0.008843
7.08684 6.70317 4.94947 0.000576 -0.003061 -0.005910
7.99048 7.36872 3.58085 0.024865 0.042350 -0.007267
6.97308 9.63775 16.14870 -0.039939 -0.102233 0.009312
7.77737 10.45524 14.77956 -0.000183 -0.015211 0.003954
8.63925 10.14591 16.28074 0.005150 -0.019829 0.001109
7.23976 14.71889 1.21100 -0.022634 -0.168545 -0.046795
6.73018 16.41645 0.99433 -0.031403 0.047895 -0.021753
8.46150 16.03471 1.32252 0.008394 0.010030 -0.004732
16.19144 15.83725 7.67871 0.043986 -0.087086 -0.025993
15.68655 16.61010 9.16815 0.001321 -0.004228 -0.000646
14.52723 16.41485 7.83857 -0.001109 -0.013836 -0.001613
12.24523 4.38825 2.49433 -0.013668 -0.014001 0.009124
13.64073 5.50579 2.38256 0.030594 0.081066 0.035048
12.65363 5.15013 0.93774 -0.010407 0.024331 -0.011260
16.97476 15.64756 16.79298 0.003798 -0.013312 0.001012
15.30403 15.02274 16.85323 -0.046907 -0.112238 0.013233
15.74986 16.42579 0.64442 -0.005815 0.029547 0.024598
14.28162 2.02748 12.57790 0.025735 -0.042685 -0.005777
13.45535 3.07741 13.75078 0.002948 0.026063 0.019184
12.50405 1.90366 12.82484 -0.035310 -0.068139 0.006387
0.94053 7.50116 4.64717 0.038846 0.128807 0.031343
1.39507 6.04928 3.73565 0.021952 -0.030190 -0.012283
16.94636 6.78908 3.48805 -0.001427 0.011428 -0.002683
14.58050 9.86055 4.13156 -0.015239 0.034169 -0.021572
15.37173 8.32717 4.53559 0.010800 -0.155711 -0.039915
14.62130 9.29419 5.81425 0.000183 -0.001910 0.000170
11.36274 14.30636 10.25397 0.017090 0.120863 -0.045947
10.39736 12.85202 10.09601 -0.019927 -0.031784 -0.021406
10.44893 13.69011 11.64091 -0.002271 0.018525 -0.002818
15.69926 13.84963 2.26714 0.040047 0.108096 -0.038396
16.04768 12.24904 2.93405 0.041133 -0.061375 0.008990
14.59718 12.48981 1.95213 -0.010708 -0.025797 -0.014790
13.41679 14.34429 12.71123 0.039007 -0.091522 0.036833
13.03194 16.04750 12.96639 0.017703 0.098387 0.051139
11.80060 14.95699 12.34394 0.002521 -0.007763 0.003151
3.47421 11.59711 6.29886 -0.006534 -0.015396 -0.004679
5.24675 11.54429 6.11423 0.011160 -0.016089 -0.008211
4.50621 11.40245 7.72979 0.001937 -0.041813 0.022942
9.17628 8.02054 9.41901 0.002634 -0.001467 0.002395
8.09423 9.14728 8.57971 -0.004401 0.144532 -0.039401
7.49542 8.18420 9.94836 -0.001188 0.003643 -0.000856
13.36007 16.36142 4.03734 0.003567 -0.038286 0.028127
14.23759 16.94046 2.61179 -0.008209 -0.002422 -0.001404
12.98405 0.89977 3.37981 -0.023270 0.157752 0.035846
13.68414 3.93166 6.20388 -0.000652 0.008408 -0.001368
13.68399 4.73378 4.63492 -0.016174 0.135657 -0.045359
12.90221 3.15023 4.80545 -0.034865 -0.041307 -0.010243
15.82428 6.65331 7.02264 0.007810 0.045699 0.061757
11.00888 6.30163 8.15093 -0.027139 -0.057308 0.025873
0.67729 9.17929 8.95083 0.044393 0.094956 -0.004776
16.11945 11.80335 11.11039 -0.000217 0.011112 -0.026641
10.12500 9.13071 13.40915 -0.008441 -0.185733 -0.061329
9.13162 6.40446 16.41431 0.011237 -0.025006 -0.033506
15.03197 6.88686 0.63690 0.052399 -0.035020 -0.015136
10.67228 7.67456 15.43806 -0.049127 0.087687 0.004377
12.04863 7.05084 14.47788 -0.000214 0.009960 -0.004252
10.89224 5.91990 15.20642 -0.040936 -0.131637 0.003486
-----------------------------------------------------------------------------------
total drift: 0.099180 -0.038602 0.049531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7511618377 eV
energy without entropy= -2279.7870961937 energy(sigma->0) = -2279.76313996
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5171774E-01 (-0.1098384E+01)
number of electron 1204.0000455 magnetization
augmentation part 54.0412937 magnetization
free energy = -0.227969945335E+04 energy without entropy= -0.227972604935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1794464E-01 (-0.4176527E-01)
number of electron 1204.0000455 magnetization
augmentation part 54.0491343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
0.9601
free energy = -0.227971739799E+04 energy without entropy= -0.227974104947E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1115579E-01 (-0.2505025E-02)
number of electron 1204.0000455 magnetization
augmentation part 54.0456314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
1.0265 1.6884
free energy = -0.227970624220E+04 energy without entropy= -0.227972976054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4942064E-02 (-0.1568454E-02)
number of electron 1204.0000455 magnetization
augmentation part 54.0454167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.9851 0.9042 0.9042
free energy = -0.227970130013E+04 energy without entropy= -0.227972478748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7677443E-03 (-0.5889840E-03)
number of electron 1204.0000455 magnetization
augmentation part 54.0455296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
2.1326 1.0260 1.0260 0.6403
free energy = -0.227970053239E+04 energy without entropy= -0.227972403396E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4187230E-03 (-0.2124800E-03)
number of electron 1204.0000455 magnetization
augmentation part 54.0455197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
2.3454 1.0615 1.0615 0.8127 0.8127
free energy = -0.227970011367E+04 energy without entropy= -0.227972361313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.3072346E-03 (-0.1533342E-04)
number of electron 1204.0000455 magnetization
augmentation part 54.0454346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
2.4847 1.7768 0.9905 0.9905 1.0384 0.7207
free energy = -0.227969980643E+04 energy without entropy= -0.227972331220E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2532075E-03 (-0.2749995E-04)
number of electron 1204.0000455 magnetization
augmentation part 54.0455929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
2.9308 2.1824 0.9311 0.9311 1.1097 0.9879 0.7380
free energy = -0.227969955322E+04 energy without entropy= -0.227972305810E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5366042E-04 (-0.2893964E-04)
number of electron 1204.0000455 magnetization
augmentation part 54.0453946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
3.1969 2.2083 0.9637 0.9637 1.1744 1.1744 0.7209 0.7209
free energy = -0.227969949956E+04 energy without entropy= -0.227972300499E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2824134E-05 (-0.1825977E-04)
number of electron 1204.0000455 magnetization
augmentation part 54.0453756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
3.1816 2.3408 1.1604 1.1604 0.9391 0.9391 0.7664 0.5904 0.5904
free energy = -0.227969950239E+04 energy without entropy= -0.227972300748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.2702058E-05 (-0.8761377E-06)
number of electron 1204.0000455 magnetization
augmentation part 54.0453756 magnetization
free energy = -0.227969949969E+04 energy without entropy= -0.227972300496E+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 -89.4515 2 -89.9071 3 -90.2654 4 -88.6050 5 -89.5560
6 -88.7915 7 -89.9862 8 -89.2032 9 -89.1985 10 -88.7859
11 -89.0269 12 -88.8333 13 -89.3828 14 -88.6812 15 -88.5349
16 -89.8489 17 -89.8632 18 -90.1189 19 -90.9990 20 -89.5738
21 -88.6129 22 -89.4544 23 -88.9685 24 -88.1394 25 -90.0844
26 -89.0123 27 -89.2268 28 -90.0006 29 -89.0370 30 -89.0922
31 -87.6019 32 -89.0998 33 -89.2727 34 -89.1505 35 -89.9945
36 -88.8119 37 -88.5133 38 -89.2294 39 -87.9900 40 -90.6246
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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 1014.70409 1014.70409 1014.70409
Ewald -5211.22979 -8415.54013 -4947.09481 654.48405 -1735.18742 962.26463
Hartree 12964.63592 10470.87508 12486.62381 418.69859 -1729.30533 466.77957
E(xc) -4968.29410 -4969.93552 -4967.01172 1.46075 0.63063 1.37719
Local -22706.11046-17075.01143-22414.52333 -1039.18811 3516.07182 -1353.77610
n-local -571.34433 -583.36492 -535.77902 -12.26951 -4.43006 7.04140
augment 254.16721 257.44072 245.38186 0.63634 -2.21770 -5.09406
Kinetic 19033.14955 19146.83894 18895.75429 -20.08845 -37.12190 -105.21325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -190.3219104 -153.9931662 -221.9448253 3.7336627 8.4400328 -26.6206265
in kB -60.7552646 -49.1582684 -70.8500486 1.1918736 2.6942585 -8.4979349
external PRESSURE = -60.2545272 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.169E+02 0.106E+02 0.204E+02 -.111E-11 -.540E-12 0.150E-11 0.170E+02 -.107E+02 -.203E+02 -.744E-02 -.135E-01 -.372E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68447 1.46859 17.06866 0.040821 0.027937 -0.008723
4.51156 1.46526 6.59742 -0.024964 0.063127 -0.091546
16.87344 4.69299 0.69133 -0.004602 0.167419 -0.092297
5.33952 4.10482 5.05342 -0.147658 -0.120084 0.056528
1.70001 1.80274 8.99905 0.056451 0.018211 0.110664
4.82151 1.78926 13.46433 0.001519 -0.022506 -0.185543
1.63987 4.64839 10.61715 -0.042503 -0.178426 -0.134497
4.62450 4.59898 11.98811 0.078865 -0.250332 0.105555
0.30559 7.84623 17.00462 -0.008495 -0.040214 0.005229
4.34641 7.09446 6.15327 -0.003198 -0.050242 -0.051965
1.16427 10.18078 2.23129 -0.011577 0.007592 0.004675
4.20940 9.44171 3.75667 -0.094025 0.023487 0.181968
1.48152 6.41079 7.93682 -0.024816 -0.056045 -0.066482
4.95588 6.80186 14.43142 0.047323 0.029577 -0.132219
5.08646 9.93311 13.86147 -0.040847 -0.078188 -0.086689
1.38328 13.18376 0.04844 0.011534 0.022392 0.031559
4.49305 13.71397 7.05707 -0.005003 -0.195967 -0.023984
1.69098 15.80290 2.19850 -0.027361 -0.001544 -0.056096
4.13571 15.90287 4.64416 -0.014548 0.013502 0.249540
1.47774 14.51940 7.98010 -0.057656 -0.022097 -0.049477
4.43530 12.95872 14.79000 -0.165650 0.045768 -0.111869
1.60913 16.09795 10.73006 0.035878 0.192889 -0.186321
4.64747 15.77791 12.37341 0.011415 0.245669 0.086140
6.90753 2.09331 15.69323 0.056434 -0.009582 0.067502
9.98356 1.58652 6.54563 -0.000950 0.058571 -0.054688
7.06050 5.20309 2.94262 0.003313 0.016599 0.090335
9.74497 4.03703 4.27858 0.079590 -0.005882 0.030769
7.27095 1.44181 8.42531 -0.023096 0.235031 0.231342
9.88261 2.02710 14.62662 -0.034070 0.111100 -0.240084
7.51942 4.31648 9.99770 0.142382 -0.082127 0.120188
9.81351 4.33888 12.42259 -0.517012 0.846292 0.880008
7.22396 6.96178 0.32514 0.005923 -0.051030 0.041076
9.98459 7.30932 5.66282 0.014943 0.025739 -0.083764
6.98684 9.83765 2.02140 -0.008285 -0.043525 -0.073369
9.73942 10.12446 3.88533 0.068738 -0.112720 0.146079
7.64815 6.82084 7.89592 0.016984 -0.135839 0.164410
7.64002 11.12039 11.31944 0.023333 -0.057946 -0.063000
10.27014 11.31960 12.86022 0.076238 -0.228402 0.088176
7.19338 12.13589 16.60556 -0.130408 -0.098543 -0.038193
10.24600 13.17740 6.59090 -0.009725 0.015314 -0.031919
7.11956 15.88805 3.33254 -0.027642 0.023834 0.102061
9.98999 15.90258 4.69184 0.056445 0.040728 0.248456
7.47169 13.57230 8.61458 0.028204 0.113741 0.093063
10.22739 13.71446 14.78052 0.170359 0.212553 -0.178285
7.35844 16.05811 10.61078 0.006599 0.068746 -0.202810
9.58686 16.41874 13.00876 0.018199 0.148780 0.153159
12.34070 1.14465 16.71730 -0.063696 0.070774 -0.020672
15.97066 1.31121 7.52725 0.000961 -0.084726 0.042752
14.07449 3.23556 1.49183 -0.111772 0.041000 -0.078341
15.38190 2.97611 4.65380 0.077293 0.009069 0.041956
12.91679 1.78577 8.95812 -0.042030 0.119653 0.147167
15.45633 0.14899 15.57322 0.098674 0.101837 0.102170
13.02993 3.84584 11.43390 -0.064335 0.088143 0.055906
15.90226 4.99323 12.26604 -0.070751 -0.070230 0.073101
13.27037 7.98359 16.96422 -0.208644 -0.159917 -0.023733
17.00083 5.49437 5.58290 -0.121681 -0.190296 -0.146411
12.13398 10.50579 1.54257 0.045142 -0.106696 -0.077426
16.79991 10.25241 5.16004 -0.011376 0.060394 0.118191
15.29616 8.13137 14.39531 -0.018387 -0.047733 -0.047107
12.36479 12.08079 11.09717 -0.111988 -0.099312 0.060456
14.92987 11.21617 12.94063 -0.060191 -0.126538 -0.017960
12.62897 13.50656 16.82882 0.036980 -0.018787 0.047844
16.03470 13.01425 6.80479 0.063824 -0.118504 -0.133043
11.95266 16.17830 2.01984 0.010836 0.034793 -0.099597
14.36146 13.35115 4.30888 -0.076105 -0.047977 0.070691
13.17696 13.18954 8.48504 -0.009162 -0.041513 0.169051
15.66501 13.22033 15.27986 -0.045329 -0.154273 -0.086403
13.64283 15.69354 10.68333 -0.024586 0.040370 -0.058783
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14.62131 9.29410 5.81426 -0.029903 0.006455 0.054902
11.36357 14.31219 10.25176 -0.055179 -0.089202 0.071571
10.39640 12.85049 10.09498 0.015297 0.006183 0.023910
10.44882 13.69101 11.64077 -0.037470 0.032252 0.041794
15.70119 13.85484 2.26529 -0.075274 -0.115339 0.068395
16.04967 12.24608 2.93448 -0.069782 0.034168 -0.012227
14.59666 12.48857 1.95142 -0.010492 -0.017965 -0.005654
13.41867 14.33987 12.71301 -0.077829 0.085885 -0.051120
13.03280 16.05225 12.96885 -0.025546 -0.085120 -0.092706
11.80072 14.95661 12.34409 -0.058152 -0.015291 -0.000761
3.47389 11.59636 6.29864 -0.042535 -0.037963 -0.024646
5.24729 11.54351 6.11384 0.035593 -0.040682 -0.031706
4.50630 11.40043 7.73090 -0.000666 -0.046828 -0.007381
9.17640 8.02047 9.41913 0.048230 -0.016106 0.027784
8.09401 9.15425 8.57781 0.012631 -0.140380 0.103658
7.49536 8.18437 9.94832 -0.036213 -0.003873 0.061341
13.36024 16.35957 4.03869 0.006041 -0.000031 -0.034746
14.23719 16.94034 2.61172 0.062853 -0.012981 -0.044004
12.98293 0.90738 3.38154 0.062977 -0.193058 -0.057740
13.68411 3.93207 6.20381 -0.001094 0.004609 0.063387
13.68321 4.74032 4.63273 0.014166 -0.174291 0.102861
12.90053 3.14824 4.80496 0.019701 0.005447 0.022195
15.82466 6.65551 7.02561 -0.043566 -0.092169 -0.132156
11.00757 6.29886 8.15217 0.027632 0.008896 -0.019502
0.67943 9.18387 8.95060 -0.074351 -0.054448 0.032251
16.11944 11.80389 11.10910 0.027486 -0.030923 0.086993
10.12459 9.12175 13.40619 0.001061 0.313083 0.174772
9.13216 6.40325 16.41269 -0.009078 0.044267 0.068329
15.03450 6.88517 0.63617 -0.093899 0.075547 0.059785
10.66991 7.67879 15.43827 0.089051 -0.051762 -0.016036
12.04862 7.05132 14.47767 0.049842 0.021297 -0.053244
10.89026 5.91355 15.20659 0.081729 0.159949 -0.014966
-----------------------------------------------------------------------------------
total drift: 0.082948 -0.045094 0.059862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.6994996858 eV
energy without entropy= -2279.7230049565 energy(sigma->0) = -2279.70733478
d Force =-0.4338172E-01[-0.222E+00, 0.136E+00] d Energy =-0.5166215E-01 0.828E-02
d Force = 0.5624329E+02[ 0.556E+02, 0.568E+02] d Ewald = 0.5624055E+02 0.274E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.051662 1 .order 0.043382 -0.135606 0.222369
(g-gl).g = 0.136E+00 g.g = 0.136E+00 gl.gl = 0.000E+00
g(Force) = 0.136E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.34735 (harmonic = 0.37881) maximal distance =0.00324717
next E = -2279.774366 (d E = -0.02320)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6805210E-01 (-0.4678286E+00)
number of electron 1204.0000446 magnetization
augmentation part 54.0921609 magnetization
free energy = -0.227976755448E+04 energy without entropy= -0.227979095335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1021161E-01 (-0.1761642E-01)
number of electron 1204.0000446 magnetization
augmentation part 54.0854029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9652
0.9652
free energy = -0.227977776610E+04 energy without entropy= -0.227980122935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3411274E-02 (-0.7970131E-03)
number of electron 1204.0000446 magnetization
augmentation part 54.0862042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
1.0053 1.8297
free energy = -0.227977435483E+04 energy without entropy= -0.227979779916E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9451414E-03 (-0.6910044E-03)
number of electron 1204.0000446 magnetization
augmentation part 54.0865797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
1.9415 0.8877 0.8877
free energy = -0.227977340968E+04 energy without entropy= -0.227979686336E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1341382E-03 (-0.1378902E-03)
number of electron 1204.0000446 magnetization
augmentation part 54.0860583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.2658 1.0569 1.0569 0.7457
free energy = -0.227977327555E+04 energy without entropy= -0.227979672908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3734612E-04 (-0.6711123E-04)
number of electron 1204.0000446 magnetization
augmentation part 54.0856808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
2.3359 1.0615 1.0615 0.8524 0.8524
free energy = -0.227977323820E+04 energy without entropy= -0.227979669233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2330603E-04 (-0.8606216E-05)
number of electron 1204.0000446 magnetization
augmentation part 54.0860774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
2.3668 1.0293 1.0293 1.3139 1.1966 0.6687
free energy = -0.227977321489E+04 energy without entropy= -0.227979666853E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.2058531E-04 (-0.5842376E-05)
number of electron 1204.0000446 magnetization
augmentation part 54.0859221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
2.5099 1.8023 0.9483 0.9483 1.2357 0.9879 0.7412
free energy = -0.227977319431E+04 energy without entropy= -0.227979664944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1069202E-04 (-0.1038662E-05)
number of electron 1204.0000446 magnetization
augmentation part 54.0860551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.7837 2.0492 0.9886 0.9886 1.1876 1.0359 1.0359 0.7077
free energy = -0.227977318362E+04 energy without entropy= -0.227979663986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3596040E-05 (-0.1410199E-05)
number of electron 1204.0000446 magnetization
augmentation part 54.0860551 magnetization
free energy = -0.227977318002E+04 energy without entropy= -0.227979663710E+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 -89.4595 2 -89.9241 3 -90.2637 4 -88.6227 5 -89.5851
6 -88.8333 7 -89.9735 8 -89.2099 9 -89.2055 10 -88.7889
11 -89.0167 12 -88.8251 13 -89.3703 14 -88.6817 15 -88.5358
16 -89.8375 17 -89.8659 18 -90.1073 19 -90.9761 20 -89.5641
21 -88.6101 22 -89.4383 23 -88.9643 24 -88.1457 25 -90.0799
26 -89.0092 27 -89.2433 28 -90.0088 29 -89.0499 30 -89.1101
31 -87.6141 32 -89.0944 33 -89.2839 34 -89.1216 35 -89.9786
36 -88.8023 37 -88.5039 38 -89.2348 39 -87.9504 40 -90.6127
41 -91.3590 42 -90.9202 43 -90.0720 44 -88.9629 45 -89.8141
46 -89.1382 47 -90.0783 48 -88.5077 49 -90.4557 50 -89.0988
51 -88.8414 52 -89.2804 53 -88.5010 54 -89.3298 55 -89.4155
56 -89.2276 57 -89.1993 58 -88.9266 59 -88.9921 60 -89.3636
61 -89.4192 62 -89.4395 63 -89.6701 64 -89.7482 65 -88.0410
66 -90.3836 67 -90.1790 68 -89.2553 69 -89.7899 70 -54.0101
71 -54.2184 72 -52.7925 73 -53.3840 74 -52.8137 75 -53.2872
76 -53.0519 77 -53.0351 78 -54.7216 79 -52.6876 80 -52.9292
81 -53.3287 82 -53.1981 83 -52.8634 84 -52.8050 85 -53.0601
86 -53.1525 87 -52.1915 88 -52.4233 89 -53.6241 90 -53.0577
91 -52.7641 92 -53.3371 93 -51.8774 94 -53.3388 95 -54.1723
96 -52.8276 97 -53.3843 98 -53.0570 99 -53.3218 100 -53.2356
101 -54.3587 102 -53.0894 103 -53.0529 104 -53.1082 105 -53.3300
106 -53.3094 107 -52.5388 108 -52.8429 109 -52.6881 110 -52.4959
111 -53.0995 112 -52.3800 113 -51.5705 114 -54.5075 115 -52.7950
116 -53.6977 117 -53.1485 118 -52.6128 119 -53.3186 120 -52.8368
121 -52.7565 122 -53.1317 123 -52.6161 124 -53.0724 125 -52.5902
126 -53.5773 127 -53.3550 128 -54.0099 129 -75.2738 130 -75.0175
131 -75.2745 132 -75.3994 133 -75.0317 134 -75.3514 135 -74.8921
136 -75.2108 137 -75.6747 138 -76.5028 139 -75.1610 140 -74.9171
141 -75.5430 142 -75.5385 143 -74.6073 144 -75.6622 145 -75.9523
146 -75.6447 147 -75.9538 148 -77.2645 149 -76.0809 150 -75.5145
151 -75.4974 152 -75.3064 153 -75.0972 154 -75.1876 155 -75.5284
156 -75.5229 157 -75.2583 158 -75.6089 159 -75.5498 160 -75.4007
161 -74.3490 162 -75.1269 163 -71.4320 164 -74.3855 165 -74.9578
166 -74.9661 167 -75.3174 168 -74.8322 169 -75.3824 170 -75.0028
171 -75.2279 172 -74.8642 173 -75.2197 174 -74.9120 175 -75.1141
176 -75.1071 177 -74.6342 178 -73.4984 179 -76.0514 180 -75.9935
181 -76.0962 182 -77.2416 183 -75.6196 184 -75.5075 185 -75.1669
186 -75.3736 187 -75.0532 188 -75.3594 189 -74.1631 190 -75.8186
191 -76.4780 192 -75.6881 193 -74.8606 194 -75.4818 195 -74.9969
196 -75.3736 197 -75.4502 198 -75.3944 199 -75.4709 200 -75.3379
201 -75.2463 202 -75.0952 203 -75.4594 204 -75.3864 205 -75.4100
206 -75.3345 207 -75.1309 208 -75.6067 209 -75.5710 210 -75.3569
211 -75.4096 212 -75.4936 213 -75.3528 214 -75.3135 215 -75.5089
216 -75.1451 217 -36.7577 218 -35.7958 219 -35.1267 220 -36.9633
221 -35.7319 222 -37.0605 223 -35.1302 224 -35.0236 225 -35.4179
226 -34.8863 227 -34.0078 228 -35.2572 229 -37.6197 230 -35.2054
231 -35.3986 232 -35.3924 233 -36.6281 234 -36.6233 235 -35.5927
236 -35.9878 237 -35.3932 238 -37.6492 239 -37.9778 240 -36.9019
241 -37.1558 242 -36.6886 243 -37.0696 244 -37.0017 245 -37.0111
246 -36.5643 247 -36.7792 248 -37.2030 249 -37.0770 250 -36.5530
251 -36.8755 252 -36.8922 253 -37.0683 254 -36.1509 255 -36.0976
256 -36.8515 257 -36.9834 258 -36.4286 259 -37.1124 260 -36.0832
261 -37.3196 262 -38.0606 263 -36.8360 264 -37.2227 265 -36.9619
266 -37.0916 267 -37.1385 268 -36.9912 269 -36.8273 270 -37.1950
271 -37.2873 272 -36.9361 273 -37.7265 274 -37.9319 275 -36.9497
276 -37.1645 277 -36.8013 278 -37.2127 279 -36.9386 280 -37.0331
281 -36.4830 282 -36.5851 283 -37.2160 284 -37.0706 285 -36.7270
286 -36.7965 287 -36.8064 288 -37.0922 289 -36.1264 290 -36.5828
291 -36.8658 292 -36.9825 293 -36.3324 294 -37.0397 295 -36.1131
296 -37.3820 297 -38.2161 298 -36.8853 299 -37.0919 300 -36.8986
301 -37.1028 302 -37.2527 303 -36.9924 304 -36.9923 305 -37.1571
306 -37.3995 307 -37.1532 308 -36.5552 309 -36.5276 310 -36.6429
311 -36.7505 312 -36.6999 313 -36.7757 314 -36.5749 315 -36.5948
316 -36.6340 317 -36.3028 318 -36.1680 319 -36.4907 320 -37.0413
321 -36.9417 322 -37.1221 323 -36.3228 324 -36.4318 325 -36.3955
326 -35.5398 327 -35.5273 328 -35.5118 329 -37.6788 330 -38.0558
331 -38.0241 332 -36.8381 333 -36.6953 334 -36.8157 335 -37.5461
336 -37.4139 337 -37.1583 338 -37.1266 339 -37.1213 340 -37.2848
341 -36.4705 342 -36.5592 343 -36.4320 344 -37.1414 345 -37.1963
346 -37.2322 347 -36.6345 348 -36.6499 349 -36.6117 350 -36.6692
351 -36.5751 352 -36.5341 353 -36.9874 354 -36.9313 355 -36.9060
356 -36.5158 357 -36.6120 358 -36.4745 359 -36.8236 360 -36.8433
361 -36.9800 362 -36.4120 363 -36.4997 364 -36.4864 365 -37.3859
366 -37.5957 367 -37.5147 368 -37.1173 369 -37.1793 370 -37.3001
371 -39.1755 372 -36.6819 373 -36.9890 374 -39.7248 375 -39.5186
376 -38.9058 377 -39.7208 378 -36.2851 379 -36.4537 380 -36.1412
E-fermi : 0.9028 XC(G=0): -7.2161 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6380 2.00000
2 -21.2054 2.00000
3 -20.6591 2.00000
4 -20.5174 2.00000
5 -20.4983 2.00000
6 -20.4030 2.00000
7 -20.3284 2.00000
8 -20.2782 2.00000
9 -20.2424 2.00000
10 -20.2185 2.00000
11 -20.1878 2.00000
12 -20.1545 2.00000
13 -20.1334 2.00000
14 -20.1000 2.00000
15 -20.0928 2.00000
16 -20.0693 2.00000
17 -20.0156 2.00000
18 -19.9173 2.00000
19 -19.8703 2.00000
20 -19.8302 2.00000
21 -19.7976 2.00000
22 -19.7719 2.00000
23 -19.7337 2.00000
24 -19.7147 2.00000
25 -19.6908 2.00000
26 -19.6709 2.00000
27 -19.6467 2.00000
28 -19.6342 2.00000
29 -19.6104 2.00000
30 -19.6095 2.00000
31 -19.5764 2.00000
32 -19.5552 2.00000
33 -19.5021 2.00000
34 -19.4661 2.00000
35 -19.4584 2.00000
36 -19.4387 2.00000
37 -19.4114 2.00000
38 -19.3886 2.00000
39 -19.3478 2.00000
40 -19.3256 2.00000
41 -19.3024 2.00000
42 -19.2871 2.00000
43 -19.2793 2.00000
44 -19.2697 2.00000
45 -19.2284 2.00000
46 -19.2153 2.00000
47 -19.1804 2.00000
48 -19.1745 2.00000
49 -19.1682 2.00000
50 -19.1333 2.00000
51 -19.1197 2.00000
52 -19.1139 2.00000
53 -19.0959 2.00000
54 -19.0752 2.00000
55 -19.0517 2.00000
56 -19.0357 2.00000
57 -19.0206 2.00000
58 -19.0097 2.00000
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63 -18.9351 2.00000
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84 -18.2735 2.00000
85 -18.0464 2.00000
86 -17.9358 2.00000
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88 -15.0147 2.00000
89 -13.6158 2.00000
90 -13.5440 2.00000
91 -13.2398 2.00000
92 -13.0486 2.00000
93 -12.9443 2.00000
94 -12.8440 2.00000
95 -12.7657 2.00000
96 -12.7293 2.00000
97 -12.7231 2.00000
98 -12.6692 2.00000
99 -12.6168 2.00000
100 -12.5594 2.00000
101 -12.5172 2.00000
102 -12.4771 2.00000
103 -12.4545 2.00000
104 -12.4168 2.00000
105 -12.3921 2.00000
106 -12.3659 2.00000
107 -12.3337 2.00000
108 -12.3038 2.00000
109 -12.2796 2.00000
110 -12.2649 2.00000
111 -12.2184 2.00000
112 -12.2121 2.00000
113 -12.1857 2.00000
114 -12.1343 2.00000
115 -12.1285 2.00000
116 -12.0991 2.00000
117 -12.0897 2.00000
118 -12.0517 2.00000
119 -12.0366 2.00000
120 -11.9798 2.00000
121 -11.9695 2.00000
122 -11.9326 2.00000
123 -11.9083 2.00000
124 -11.8990 2.00000
125 -11.8763 2.00000
126 -11.8585 2.00000
127 -11.8305 2.00000
128 -11.8180 2.00000
129 -11.8084 2.00000
130 -11.7790 2.00000
131 -11.7480 2.00000
132 -11.7220 2.00000
133 -11.6986 2.00000
134 -11.6693 2.00000
135 -11.6108 2.00000
136 -11.5897 2.00000
137 -11.5778 2.00000
138 -11.5606 2.00000
139 -11.5174 2.00000
140 -11.4965 2.00000
141 -11.4109 2.00000
142 -11.3996 2.00000
143 -11.3794 2.00000
144 -11.3022 2.00000
145 -11.1544 2.00000
146 -11.0376 2.00000
147 -11.0191 2.00000
148 -10.6257 2.00000
149 -10.4769 2.00000
150 -10.3723 2.00000
151 -10.1308 2.00000
152 -10.0813 2.00000
153 -10.0484 2.00000
154 -9.8741 2.00000
155 -9.8194 2.00000
156 -9.8052 2.00000
157 -9.7636 2.00000
158 -9.6328 2.00000
159 -9.5807 2.00000
160 -9.4696 2.00000
161 -9.4607 2.00000
162 -9.3861 2.00000
163 -9.3642 2.00000
164 -9.3217 2.00000
165 -9.2864 2.00000
166 -9.1817 2.00000
167 -9.1648 2.00000
168 -9.1462 2.00000
169 -9.0591 2.00000
170 -8.9673 2.00000
171 -8.9518 2.00000
172 -8.9039 2.00000
173 -8.8672 2.00000
174 -8.8158 2.00000
175 -8.7857 2.00000
176 -8.7156 2.00000
177 -8.6781 2.00000
178 -8.6286 2.00000
179 -8.5684 2.00000
180 -8.4330 2.00000
181 -8.3830 2.00000
182 -8.3113 2.00000
183 -8.2598 2.00000
184 -8.1997 2.00000
185 -8.1681 2.00000
186 -8.1535 2.00000
187 -8.0776 2.00000
188 -8.0629 2.00000
189 -8.0134 2.00000
190 -7.9627 2.00000
191 -7.9408 2.00000
192 -7.8969 2.00000
193 -7.8220 2.00000
194 -7.7616 2.00000
195 -7.7216 2.00000
196 -7.6831 2.00000
197 -7.6458 2.00000
198 -7.6149 2.00000
199 -7.5698 2.00000
200 -7.5459 2.00000
201 -7.5210 2.00000
202 -7.4986 2.00000
203 -7.4633 2.00000
204 -7.4156 2.00000
205 -7.3918 2.00000
206 -7.3221 2.00000
207 -7.3184 2.00000
208 -7.2734 2.00000
209 -7.2472 2.00000
210 -7.2276 2.00000
211 -7.1883 2.00000
212 -7.1665 2.00000
213 -7.1239 2.00000
214 -7.1053 2.00000
215 -7.0671 2.00000
216 -7.0327 2.00000
217 -7.0071 2.00000
218 -6.9709 2.00000
219 -6.9453 2.00000
220 -6.9065 2.00000
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223 -6.7662 2.00000
224 -6.7304 2.00000
225 -6.6872 2.00000
226 -6.6758 2.00000
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230 -6.5876 2.00000
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232 -6.5218 2.00000
233 -6.4818 2.00000
234 -6.4632 2.00000
235 -6.3844 2.00000
236 -6.3408 2.00000
237 -6.3096 2.00000
238 -6.2857 2.00000
239 -6.2079 2.00000
240 -6.1573 2.00000
241 -6.1456 2.00000
242 -6.1126 2.00000
243 -6.0885 2.00000
244 -6.0591 2.00000
245 -6.0332 2.00000
246 -6.0186 2.00000
247 -5.9948 2.00000
248 -5.9869 2.00000
249 -5.9500 2.00000
250 -5.8935 2.00000
251 -5.8700 2.00000
252 -5.8377 2.00000
253 -5.8118 2.00000
254 -5.7692 2.00000
255 -5.7614 2.00000
256 -5.7370 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 1014.70409 1014.70409 1014.70409
Ewald -5246.91658 -8338.12785 -4952.24998 656.56291 -1730.79434 959.65713
Hartree 12969.71347 10486.59982 12496.89592 420.74866 -1731.30332 465.08667
E(xc) -4969.47205 -4971.45153 -4968.26692 1.46273 0.60963 1.38141
Local -22680.69826-17157.45934-22421.66996 -1043.26543 3514.70157 -1349.39652
n-local -576.18394 -581.01106 -538.56515 -12.32505 -3.98724 6.92490
augment 254.49935 257.06259 245.53220 0.63908 -2.25656 -5.09430
Kinetic 19043.17950 19150.82562 18903.47634 -20.10694 -37.41329 -105.31508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -191.1744311 -138.8576666 -220.1434576 3.7159558 9.5564576 -26.7557917
in kB -61.0274094 -44.3266583 -70.2750093 1.1862212 3.0506478 -8.5410829
external PRESSURE = -58.5430257 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.107E+02 -.223E+02 -.429E+02 -.111E+02 0.232E+02 0.484E+02 0.389E+00 -.951E+00 -.542E+01 0.338E-04 -.238E-04 -.828E-04
0.100E+02 -.533E+02 0.198E+02 -.105E+02 0.582E+02 -.221E+02 0.399E+00 -.490E+01 0.234E+01 -.680E-05 0.944E-04 -.179E-03
0.343E+02 0.183E+02 0.169E+02 -.386E+02 -.212E+02 -.185E+02 0.425E+01 0.291E+01 0.152E+01 0.901E-04 0.159E-03 -.276E-04
0.232E+02 -.576E+02 -.647E+02 -.217E+02 0.621E+02 0.710E+02 -.149E+01 -.445E+01 -.638E+01 -.100E-03 -.148E-03 -.306E-03
0.804E+01 0.236E+02 -.407E+02 -.118E+02 -.270E+02 0.431E+02 0.380E+01 0.333E+01 -.239E+01 -.109E-03 -.119E-04 0.380E-03
-.340E+02 -.597E+02 -.103E+02 0.374E+02 0.640E+02 0.920E+01 -.344E+01 -.428E+01 0.115E+01 -.242E-04 -.217E-04 -.178E-03
-.222E+02 -.222E+01 0.909E+02 0.210E+02 0.484E+01 -.987E+02 0.117E+01 -.263E+01 0.777E+01 -.489E-04 -.104E-03 0.680E-04
0.221E+01 0.102E+03 0.409E+02 -.236E+01 -.110E+03 -.443E+02 0.143E+00 0.757E+01 0.337E+01 0.295E-03 -.371E-03 0.366E-03
-.291E+02 0.483E+02 0.638E+02 0.317E+02 -.523E+02 -.705E+02 -.259E+01 0.407E+01 0.672E+01 0.451E-03 -.208E-03 -.372E-03
-.574E+02 0.477E+02 0.107E+02 0.637E+02 -.521E+02 -.133E+02 -.622E+01 0.439E+01 0.260E+01 -.478E-03 0.126E-03 -.809E-04
0.372E+02 -.316E+02 0.120E+02 -.411E+02 0.358E+02 -.117E+02 0.390E+01 -.413E+01 -.379E+00 0.672E-04 -.374E-03 -.286E-03
-.207E+02 -.279E+01 0.601E+02 0.238E+02 0.370E+01 -.646E+02 -.310E+01 -.890E+00 0.449E+01 -.230E-03 -.177E-03 -.131E-03
0.189E+02 0.428E+02 0.101E+02 -.217E+02 -.478E+02 -.111E+02 0.284E+01 0.497E+01 0.104E+01 -.151E-03 -.109E-03 -.259E-03
-----------------------------------------------------------------------------------------------
-.195E+02 0.116E+02 0.248E+02 0.547E-12 0.639E-12 0.112E-12 0.196E+02 -.116E+02 -.247E+02 -.667E-03 -.908E-02 0.765E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68460 1.47058 17.06839 0.011904 -0.028154 -0.000055
4.51152 1.46609 6.59410 -0.007285 0.012130 0.043851
16.87394 4.69673 0.68895 -0.013646 -0.018790 0.016978
5.33749 4.10252 5.05460 -0.006724 0.007155 -0.003414
1.69998 1.80323 9.00310 0.021102 0.000133 -0.044493
4.82097 1.78843 13.46003 0.021578 0.024325 0.026708
1.63946 4.64476 10.61377 -0.007122 0.012233 0.029856
4.62568 4.59496 11.99103 0.011151 -0.004536 -0.026468
0.30442 7.84479 17.00549 0.019726 0.011415 -0.018744
4.34643 7.09385 6.15119 0.003125 -0.006769 0.032733
1.16409 10.18118 2.23093 -0.004502 -0.009484 0.010143
4.20899 9.44082 3.75971 -0.033955 0.019734 0.008047
1.48040 6.41062 7.93697 0.017491 -0.017158 -0.024726
4.95589 6.80275 14.42791 0.026748 -0.027338 0.019999
5.08499 9.93009 13.86057 0.007593 0.018760 -0.021821
1.38310 13.18461 0.04992 -0.000119 -0.007394 -0.015185
4.49258 13.71058 7.05549 0.006271 0.000762 0.027604
1.69056 15.80293 2.19650 -0.004128 0.003962 0.023389
4.13518 15.90353 4.64913 -0.008020 -0.004496 -0.003504
1.47640 14.52019 7.97924 0.003375 -0.021739 0.001005
4.43371 12.95890 14.78846 -0.058422 0.021360 -0.026706
1.60937 16.10119 10.72683 0.006454 0.008335 0.000445
4.64767 15.78323 12.37480 -0.000187 -0.008533 -0.008487
6.90792 2.09308 15.69444 0.028159 0.015597 -0.006140
9.98311 1.58691 6.54290 0.008752 0.021287 0.045619
7.06028 5.20502 2.94439 0.007655 -0.037672 -0.008538
9.74561 4.03744 4.28001 0.015203 -0.010308 -0.018447
7.27080 1.44521 8.43008 -0.004040 0.033285 -0.005513
9.88152 2.02727 14.62217 0.011597 0.090161 -0.034816
7.52106 4.31492 9.99669 0.056393 0.001214 0.109430
9.80909 4.34600 12.43204 -0.170900 0.302944 0.256742
7.22366 6.96260 0.32789 0.016829 -0.058262 -0.056949
9.98470 7.31041 5.66068 0.003273 -0.022511 0.025467
6.98697 9.83626 2.01860 -0.002687 -0.027866 0.060260
9.74021 10.12028 3.88730 0.018873 0.038299 0.018641
7.64908 6.81943 7.89930 -0.010281 -0.030901 0.000347
7.64055 11.11952 11.31873 -0.008544 -0.007975 -0.018334
10.27101 11.31735 12.86271 0.012143 -0.065232 -0.046005
7.18967 12.13177 16.60625 -0.050157 0.001560 -0.012324
10.24601 13.17921 6.58954 -0.002245 -0.034416 0.020241
7.11945 15.88767 3.33342 -0.010368 0.009531 0.039472
9.99169 15.90312 4.69688 -0.004677 0.011375 -0.007186
7.47211 13.57456 8.61709 0.001503 -0.003559 -0.018035
10.22962 13.71726 14.77655 0.065263 0.073373 -0.008148
7.35865 16.05896 10.60664 -0.000108 0.020885 0.014710
9.58713 16.41958 13.01281 -0.004215 0.072269 -0.038333
12.34015 1.14509 16.71828 -0.020310 0.028484 -0.043545
15.96982 1.30877 7.52854 0.014985 0.022019 -0.007637
14.07184 3.23623 1.49058 0.011998 0.001873 -0.003471
15.38383 2.97680 4.65538 -0.012919 -0.009361 -0.017606
12.91618 1.78738 8.96119 -0.006070 0.022651 -0.000171
15.45820 0.14900 15.57502 -0.008691 0.040699 -0.004736
13.02885 3.84554 11.43423 -0.031499 0.061611 0.022040
15.90167 4.99194 12.26730 -0.023488 -0.002876 -0.005605
13.26758 7.98315 16.96503 -0.021288 -0.070614 -0.034542
16.99916 5.49193 5.58103 -0.007431 -0.018465 -0.010399
12.13470 10.50357 1.54024 0.007783 -0.005064 0.021753
16.79893 10.25478 5.16219 0.018237 -0.030024 -0.001251
15.29581 8.13008 14.39433 -0.003167 0.001686 0.004326
12.36309 12.08067 11.09745 0.000385 -0.034177 0.007896
14.92940 11.21397 12.94146 -0.009303 -0.007051 -0.023540
12.62933 13.50564 16.82962 0.023477 0.011297 0.010992
16.03596 13.01208 6.80207 -0.007957 0.000510 0.013097
11.95331 16.17884 2.01813 -0.007918 0.012593 -0.002582
14.36040 13.35042 4.30981 -0.003358 -0.000725 0.008234
13.17712 13.19025 8.48843 -0.003431 -0.027223 -0.009052
15.66431 13.21784 15.27765 0.001956 -0.003766 0.008881
13.64235 15.69358 10.68182 0.000474 0.020646 0.008236
16.18723 15.87032 12.73680 -0.006440 0.029771 -0.008533
1.37092 0.56434 1.55309 0.001218 0.013147 0.010595
0.90567 3.39873 0.01701 0.022804 0.006245 -0.002263
4.03665 5.40149 5.37750 -0.020757 -0.003985 -0.000641
3.22588 2.13083 7.87348 -0.003462 0.007098 -0.012084
5.82164 4.99282 10.58581 -0.005612 0.059507 0.003092
17.05173 9.06946 1.25786 -0.013656 0.016325 0.010117
2.78362 9.17002 2.49843 -0.006551 -0.036930 0.004108
2.83286 7.52663 7.26813 0.005591 0.029845 -0.000486
17.14498 8.34783 9.18193 0.015586 0.023298 -0.003155
3.99477 11.49980 13.55722 -0.011399 0.010174 -0.009881
6.45158 10.07650 12.44543 0.019075 0.011541 0.008741
16.95274 8.46016 15.28119 0.004531 0.054313 0.009935
1.45325 11.96978 1.55320 -0.001924 0.009661 0.000013
4.82201 14.73503 13.99962 -0.002669 -0.002728 0.015801
3.14823 15.26140 11.36980 -0.003469 -0.052275 0.012183
3.04920 12.91861 16.24657 0.000698 -0.025108 -0.012849
10.48870 5.73265 4.72085 0.013930 -0.001900 -0.008322
11.52701 4.93077 11.72997 0.043157 0.012712 -0.022374
8.57111 2.90404 15.59783 -0.016890 0.011027 0.016924
10.16038 11.40565 5.56836 -0.007488 0.006542 0.007871
5.82360 7.23633 7.40000 -0.000937 0.033082 -0.004849
6.50810 6.71699 15.63917 0.004440 -0.020504 0.014273
6.90135 12.20373 9.86587 -0.020232 -0.021048 -0.008102
8.82199 12.82154 15.55147 0.019775 -0.022412 0.001480
15.85328 1.43313 5.61729 -0.010931 -0.041730 0.002730
15.29757 2.53420 2.73985 -0.002823 -0.059437 0.006117
14.67581 2.30908 8.42626 -0.010460 0.052733 -0.021455
11.65980 2.00189 7.42481 -0.000719 0.029206 0.011262
12.71618 0.12787 9.91304 -0.016584 -0.013348 0.007089
15.40860 6.30558 13.67376 0.001993 -0.003981 0.009708
13.58559 0.36995 15.54876 -0.008659 -0.040328 -0.014929
11.76730 6.95709 7.69309 0.004265 0.001629 0.015699
14.68871 9.35247 13.06348 -0.005916 -0.010966 -0.016308
11.79486 11.87685 0.26446 -0.028770 0.002103 -0.016189
15.59907 14.20118 5.45429 -0.023301 0.055390 0.003273
12.64843 14.57425 1.28197 0.003897 -0.029429 0.009122
16.40578 14.31344 13.83412 0.011542 -0.022136 -0.002842
6.81256 4.14631 6.15384 0.042618 -0.002817 -0.019753
3.48242 2.10506 14.69156 0.005452 0.031716 0.055384
3.44268 6.37028 15.41785 0.005548 -0.031943 0.036326
4.72931 9.75395 15.72323 0.033648 0.007647 0.037592
1.39175 15.73692 6.58177 0.024211 0.027626 -0.002670
7.10045 6.79352 3.86235 -0.002960 0.029205 -0.011720
7.65841 10.43024 15.86926 0.010320 -0.042755 0.009025
7.42200 15.77248 1.55239 -0.019207 -0.029237 -0.016208
15.57629 16.64003 8.07489 0.017977 -0.045544 -0.007441
13.07957 4.72646 1.85880 0.004945 0.030694 0.020683
15.91525 15.92059 16.82867 -0.026487 -0.036798 0.011576
13.35743 2.58897 12.77047 0.006434 -0.034852 0.013343
0.56214 6.55710 4.23975 0.030311 0.049112 0.007255
15.20111 9.35190 4.88175 0.002815 -0.055399 -0.032457
11.05821 13.40652 10.78183 0.004206 0.037501 -0.036255
15.23975 12.95497 2.70617 0.021060 0.016906 -0.012798
12.85615 15.19210 12.29945 0.033767 0.000254 0.032500
4.42653 11.89628 6.75022 0.004122 -0.024511 0.017657
8.14622 8.16585 9.06430 -0.004155 0.058491 -0.026412
13.26039 16.93817 3.11001 -0.025428 0.041773 0.026845
13.76035 3.75663 5.12562 -0.020410 0.027252 -0.028121
11.41597 6.86995 15.36188 -0.069836 -0.039524 -0.023403
4.67383 2.61136 5.41711 -0.006585 -0.024014 -0.013802
5.78546 4.25166 3.44897 -0.008638 -0.037357 -0.015899
0.36443 1.69515 8.04635 -0.014473 0.010776 -0.029510
1.82112 0.51879 10.02822 0.015161 -0.029015 0.030088
4.78124 2.99881 12.35616 -0.003552 -0.003376 -0.034134
1.53462 3.12675 9.99191 -0.013804 0.019346 0.024833
4.98858 5.58902 13.25796 0.011940 0.003494 0.023519
2.99299 4.78606 11.55280 -0.010589 0.030876 0.007697
16.33683 1.39021 16.31403 -0.000473 0.055572 -0.000103
16.82393 6.23391 0.10014 -0.034553 -0.010935 -0.008985
4.33011 8.22804 4.90551 0.008642 0.019148 -0.014696
5.63775 9.64274 2.97752 0.033538 0.014764 -0.017874
0.96543 5.32551 6.79620 0.019637 -0.043353 0.001624
1.87767 5.66224 9.33511 0.018956 0.031687 0.004795
4.79920 8.24799 13.58941 -0.020528 0.023443 -0.043011
0.09936 7.31477 8.19812 -0.032700 -0.013098 -0.010956
4.29441 14.58518 5.62098 -0.002677 -0.019621 -0.034761
1.66336 14.67845 0.95440 0.005728 0.018825 -0.019717
4.09242 0.13812 5.64829 -0.030467 -0.047420 -0.021586
5.63311 15.98014 3.85164 0.041872 -0.002806 -0.027283
3.02221 15.83069 3.38459 -0.003536 -0.006487 -0.017449
3.10048 14.02639 7.95906 0.009284 0.008442 0.018616
0.24636 13.40692 7.69786 -0.010200 -0.023602 0.016984
1.13195 15.10841 9.47491 -0.014471 -0.029556 0.016317
4.58525 0.32287 12.77225 -0.018065 -0.058560 -0.029460
5.93800 15.64599 11.31272 -0.015719 -0.038054 0.013899
17.02625 13.09674 16.34812 0.006278 -0.014194 0.000579
9.67283 2.87332 5.50498 -0.016804 0.011352 0.018934
8.39836 4.26947 3.34294 -0.002532 -0.030713 -0.010954
8.64825 1.33771 7.49310 0.015644 -0.015251 -0.011723
5.94359 1.22976 7.42779 -0.005995 -0.023493 -0.014880
7.25391 0.30445 9.61117 -0.014589 -0.019164 0.026544
10.19211 2.85184 13.23090 0.037388 -0.115467 0.051206
7.22453 2.88949 9.18022 -0.021653 -0.055880 -0.039007
9.18311 5.36233 13.46723 0.112973 -0.154720 -0.194865
8.75315 4.08827 11.06231 -0.049271 -0.012684 -0.073418
6.28750 1.78664 14.19407 0.015454 0.000188 0.011538
6.87910 5.65021 1.34978 -0.017740 -0.047146 -0.007113
9.84863 8.64878 4.68074 -0.009998 0.031321 -0.028583
7.03552 8.38058 1.17141 -0.007862 0.038362 0.027569
10.92079 10.28622 2.69536 -0.009698 0.013071 0.005988
8.28954 10.04881 3.09557 -0.024937 0.025523 -0.012732
8.66704 6.94421 6.58518 -0.005079 0.004365 -0.004014
7.88089 5.41145 8.76784 0.021449 0.012862 -0.032211
10.14002 10.00198 13.83152 -0.009296 -0.092233 0.007758
10.87375 12.56358 13.72813 0.027627 0.053423 0.049380
11.34470 10.89903 11.66089 -0.004404 -0.063021 0.004018
8.82289 11.81585 12.25558 -0.007235 0.056869 0.006466
8.85348 6.89141 0.05826 0.012305 -0.008093 -0.008281
6.87740 11.14056 1.08586 -0.003703 0.091812 -0.049929
10.28703 14.54232 5.57400 0.012187 -0.007216 -0.012998
10.20432 0.20764 5.57464 0.015690 -0.026831 -0.022976
10.69864 15.94919 3.18665 0.000560 -0.002895 -0.024236
8.31965 15.84927 4.36828 -0.037752 -0.002519 -0.026196
8.84061 13.30803 7.58841 0.000462 -0.010297 -0.008272
6.02898 13.95855 7.74517 0.011779 0.022320 -0.003753
9.79676 15.01900 13.83985 0.004465 -0.092076 0.031307
7.83742 14.85344 9.58515 0.037333 -0.019310 -0.007326
9.36011 0.52309 14.14743 -0.034670 -0.073818 -0.003927
8.42080 16.28678 11.84450 -0.010546 0.003518 0.001444
5.80635 12.59629 15.63519 0.081319 -0.007894 0.052937
11.64888 0.18729 0.75763 -0.032442 -0.005842 0.012897
13.23728 2.27287 0.49170 0.023027 0.004722 0.000499
16.61820 4.05986 4.87107 0.023755 -0.015439 -0.025323
12.64225 3.02735 10.03719 -0.002143 -0.013983 -0.058200
0.21210 5.08374 11.39017 0.003540 0.029121 0.005689
14.53141 4.70663 11.34332 0.041572 0.032899 -0.011683
11.18661 1.79311 15.72755 0.031823 0.000479 0.018753
14.28774 7.41761 0.97821 0.045363 -0.030935 0.009613
12.46778 9.21233 0.54369 -0.030978 0.027517 0.020600
16.44727 11.62009 6.02842 0.006655 -0.003970 0.005502
0.42519 10.50648 3.71582 0.012510 0.000692 -0.020349
15.61463 6.10324 6.23509 -0.004980 0.038204 0.036278
11.22863 7.76177 6.64832 0.002536 0.048979 0.005551
15.28950 11.82580 14.44486 -0.001179 -0.015885 0.032200
16.28301 11.49747 12.01733 0.018468 0.027163 -0.034176
13.67091 11.98624 12.14744 -0.004369 0.035244 -0.011535
14.13304 8.31323 15.60062 0.017542 0.013889 -0.006768
12.20937 6.79829 16.55531 0.048870 -0.023444 0.048773
14.59254 12.87687 7.66163 -0.013692 -0.006257 0.001195
11.74757 13.27344 7.50210 0.006477 -0.002804 0.002597
12.97788 11.92801 9.55016 0.007561 -0.061063 -0.008060
13.53406 14.53605 9.42650 0.013910 -0.006207 -0.012429
15.89040 17.00158 13.95618 -0.005657 0.046899 -0.010760
0.49219 16.15734 11.96231 -0.008127 0.000673 0.012290
15.16994 15.92621 11.39937 0.013987 0.003514 0.005731
14.21509 13.45194 16.15596 -0.015800 -0.001412 0.005405
11.56984 14.11783 15.70884 -0.034756 0.028465 -0.023019
16.92925 4.77932 2.16643 -0.001384 -0.001653 0.023177
1.64770 0.97134 16.06749 0.006828 -0.026079 -0.005138
3.94267 10.68912 4.49727 -0.011877 0.059665 0.011233
0.22085 7.96238 10.18848 0.002864 -0.018074 0.015725
1.75991 7.59433 17.04382 0.014614 0.000056 0.002085
16.11356 8.72393 9.16732 -0.026885 0.027407 0.011753
6.99592 0.80096 16.44579 -0.002026 -0.062900 0.020681
5.94361 2.95490 16.45085 -0.014131 0.026583 0.008386
10.72476 3.40987 3.34360 0.011729 -0.027476 -0.016564
8.36231 10.05948 10.58164 0.017238 -0.024793 -0.004986
7.05564 13.29456 0.42179 0.005233 0.067416 0.008617
10.80119 16.77841 12.26675 0.006584 0.017080 -0.019904
15.38327 4.10816 0.47082 -0.007839 -0.010269 -0.000056
16.12696 3.78732 13.11416 0.009665 -0.052119 0.009678
0.61130 9.50370 6.01681 0.016776 -0.031899 0.003471
13.34964 10.70833 2.37026 0.001233 0.011167 0.011005
12.16160 7.62180 8.47546 0.001476 0.026508 0.004803
12.59954 6.34027 7.31411 0.010455 -0.034801 -0.002697
13.17181 14.22874 4.11946 -0.015303 0.024312 -0.001372
0.56228 15.45857 3.10243 -0.008639 -0.018738 0.013302
13.81300 12.10426 4.91323 -0.011146 -0.044713 0.014299
0.91609 1.00995 2.45944 -0.003441 0.027103 0.001678
1.87289 3.62538 0.50401 0.015218 0.012563 0.006726
3.26878 4.93999 6.01898 -0.004362 -0.034286 -0.000139
2.80899 2.98760 7.30541 0.005046 0.018417 -0.001468
6.00919 6.07599 10.70576 -0.000888 0.032850 -0.003266
16.24503 9.73307 0.90006 -0.004727 0.030257 0.005005
2.42289 8.13240 2.62333 0.009018 -0.026323 0.005450
2.24916 8.25513 6.67313 0.003403 0.022874 -0.000349
2.92176 11.29531 13.72155 -0.017009 -0.013265 0.000970
5.81976 9.56754 11.68156 -0.004738 -0.009773 0.000800
0.60884 8.13905 14.59677 0.010079 -0.017875 -0.009135
0.85784 12.52818 2.29821 0.000118 0.026655 -0.009124
5.89567 14.81313 14.26108 0.003717 0.015370 0.002056
2.72219 14.39181 11.90491 0.003863 -0.036246 -0.004824
3.10707 11.81989 16.39588 -0.006648 -0.023244 -0.012965
10.75619 6.07177 3.69947 0.005898 0.027254 -0.005875
11.32324 5.46338 10.78403 0.002024 0.027517 -0.015279
8.47189 3.88714 15.09231 0.007071 0.062583 -0.018961
11.21111 11.06924 5.67675 -0.001173 -0.019023 -0.009100
5.87624 8.34068 7.51134 -0.002471 0.024381 -0.004907
6.82806 5.66389 15.49448 -0.002594 -0.033171 -0.002711
6.43831 11.40400 9.25391 -0.007355 -0.043352 0.002941
9.40369 11.88657 15.66527 -0.023638 0.003590 0.010042
16.82338 1.08793 5.21547 0.013634 -0.014041 -0.005552
15.22222 1.44016 2.67561 -0.000380 -0.012134 0.004443
14.58363 3.33459 8.03350 -0.004375 0.037535 0.004710
12.34911 1.80271 6.57989 0.004905 -0.015149 -0.015483
11.97408 16.64082 9.30295 -0.003786 -0.026845 0.002544
15.92503 5.80493 14.51921 0.001418 -0.027468 -0.001509
13.37161 0.90423 14.60808 -0.001574 0.028614 -0.011802
13.59786 9.16764 13.06645 -0.020502 -0.015078 0.000093
11.59152 11.30267 16.49177 -0.006998 -0.034616 -0.002939
15.15985 15.11434 5.87387 -0.001909 0.041731 -0.008178
12.41190 13.81975 2.05265 0.006083 -0.032552 -0.005444
16.70206 13.49259 13.15450 0.000651 -0.038014 0.006866
2.37753 1.03570 1.51312 0.003762 0.022113 -0.002921
1.05400 3.62750 16.09469 -0.003124 0.018716 -0.008319
3.53167 5.59531 4.41658 -0.010111 0.005591 -0.015158
3.93312 2.60075 8.58657 0.000300 0.016715 0.011620
5.23662 4.91596 9.64902 -0.004289 -0.005174 -0.015454
16.57338 8.49010 2.06754 -0.004456 -0.030363 0.002866
3.27646 9.17063 1.50661 0.008461 0.001053 -0.018491
3.21563 8.11060 8.12411 0.002937 0.029614 0.012569
4.09057 11.85765 12.51920 0.001742 0.018375 -0.011803
7.18017 9.28123 12.70357 -0.005086 -0.012541 0.002984
17.04746 9.55998 15.35971 -0.000391 0.028181 -0.000824
2.49785 12.16368 1.87362 0.006232 0.013635 0.001245
4.32954 15.40218 14.73712 -0.005727 0.031173 -0.012058
3.59234 14.82846 10.45536 -0.001499 -0.018973 -0.015818
3.69701 13.29411 17.06666 0.000773 0.015579 0.009329
11.46636 5.48872 5.17953 0.011470 -0.017452 -0.000629
11.79804 5.71647 12.45712 -0.012357 0.030001 0.009318
8.90980 3.08292 16.63113 0.005336 0.012901 0.021509
9.62375 10.80371 6.32695 0.005091 -0.028223 -0.012636
5.29361 6.93765 8.32842 -0.002570 -0.019372 0.015781
7.29836 7.26729 15.09190 0.005729 0.018847 -0.013645
6.03357 12.75676 10.27928 -0.003805 0.028921 -0.005174
8.29163 12.63734 14.58959 0.002402 0.009222 0.010638
15.12566 0.64880 5.33701 -0.003575 -0.038139 0.005297
16.31457 2.76273 2.37766 0.017502 0.009620 0.000587
15.12482 2.45434 9.42899 0.005014 0.005213 0.013661
11.59924 3.10939 7.43425 0.002943 0.019873 0.001586
12.11714 0.48181 10.77546 -0.011955 0.024786 0.006019
14.36091 5.94670 13.76576 -0.007368 -0.014317 -0.001841
13.21987 16.40674 15.35258 0.005598 -0.030855 -0.005267
15.04008 8.97706 12.08584 -0.001132 -0.027559 -0.009739
10.81352 12.31826 0.53329 -0.009315 0.025297 0.001436
16.47860 14.48483 4.85902 0.021724 0.021183 -0.012056
13.72144 14.77178 1.45857 0.018982 0.011763 0.006580
0.21573 14.62609 14.29070 0.012915 0.018503 0.003347
6.49529 4.17462 7.20110 -0.009860 0.001644 0.021795
7.38626 3.22346 6.01670 -0.008628 -0.024567 0.001259
7.49865 4.98059 5.98676 0.001739 0.026241 0.003475
3.58028 3.11599 15.11147 -0.004640 0.027248 0.001014
2.49330 2.01497 14.22225 -0.016808 -0.005888 -0.007980
3.53733 1.39027 15.52185 -0.000678 -0.027874 0.005099
3.34857 7.01512 16.29719 -0.004773 0.031448 0.005049
2.51676 6.41860 14.82783 -0.016511 0.008605 -0.016415
3.56777 5.33922 15.78370 -0.007908 -0.024600 -0.001764
5.17027 8.86583 16.18762 0.000960 -0.027376 -0.002570
4.92504 10.61012 16.36876 -0.003966 0.022326 0.003215
3.63545 9.58852 15.68215 -0.019020 -0.007753 -0.001528
0.39344 16.13457 6.39544 -0.019838 0.024572 -0.007580
2.07545 16.57486 6.75013 0.002637 0.037483 -0.004956
1.70473 15.21646 5.66459 0.002104 -0.024289 -0.007357
6.23515 7.38649 3.55494 -0.007598 0.027799 0.002308
7.08685 6.70312 4.94937 0.000280 -0.001335 0.025457
7.99090 7.36943 3.58073 0.013485 0.031486 0.001023
6.97241 9.63603 16.14886 -0.008348 -0.038409 0.003273
7.77737 10.45498 14.77962 0.002562 -0.003715 -0.011729
8.63934 10.14557 16.28076 0.001666 -0.018157 -0.001775
7.23938 14.71607 1.21021 0.003207 -0.017526 0.008651
6.72966 16.41725 0.99396 -0.005407 0.031569 -0.004599
8.46164 16.03488 1.32245 0.024674 0.018353 -0.006699
16.19218 15.83579 7.67827 0.006764 -0.041755 -0.000452
15.68657 16.61003 9.16814 0.000750 -0.006996 0.022533
14.52721 16.41462 7.83854 -0.021003 -0.019024 -0.002444
12.24500 4.38801 2.49448 -0.021147 -0.014559 0.013622
13.64125 5.50715 2.38315 -0.001307 0.039582 0.009213
12.65345 5.15054 0.93755 -0.013405 0.023193 -0.014050
16.97483 15.64733 16.79300 0.024800 -0.015574 0.001863
15.30324 15.02085 16.85345 0.001641 -0.037496 0.014385
15.74977 16.42629 0.64484 -0.000939 0.020102 0.009780
14.28205 2.02676 12.57780 0.009778 -0.029335 0.001154
13.45540 3.07785 13.75110 0.001333 0.021279 0.011826
12.50346 1.90252 12.82495 -0.007432 -0.034604 0.004459
0.94119 7.50332 4.64770 0.004892 0.039486 -0.007960
1.39544 6.04877 3.73545 0.009651 -0.023475 -0.006161
16.94634 6.78928 3.48801 -0.013430 0.011266 -0.014067
14.58024 9.86112 4.13120 -0.007329 0.027846 -0.009227
15.37191 8.32456 4.53492 -0.012295 -0.031466 0.001401
14.62130 9.29416 5.81425 -0.010172 0.000964 0.019233
11.36303 14.30838 10.25320 -0.008284 0.046752 -0.003653
10.39703 12.85149 10.09565 -0.007606 -0.018654 -0.005510
10.44889 13.69042 11.64086 -0.014963 0.024434 0.011431
15.69993 13.85144 2.26650 -0.000503 0.029338 -0.000748
16.04837 12.24802 2.93420 0.002302 -0.028109 0.001542
14.59700 12.48938 1.95189 -0.010473 -0.023407 -0.011907
13.41744 14.34276 12.71185 -0.001539 -0.029011 0.006007
13.03224 16.04915 12.96724 0.002333 0.033833 -0.000140
11.80064 14.95686 12.34399 -0.018199 -0.009403 0.000934
3.47410 11.59685 6.29878 -0.018974 -0.023282 -0.011469
5.24694 11.54402 6.11410 0.019685 -0.024965 -0.016046
4.50624 11.40175 7.73017 0.001149 -0.043556 0.012115
9.17632 8.02052 9.41905 0.017665 -0.007888 0.011749
8.09415 9.14970 8.57905 0.001446 0.044441 0.010274
7.49540 8.18426 9.94835 -0.012664 -0.000575 0.020750
13.36013 16.36077 4.03781 0.004791 -0.024649 0.006577
14.23745 16.94042 2.61177 0.016201 -0.005987 -0.016233
12.98366 0.90241 3.38041 0.007383 0.032630 0.002250
13.68413 3.93180 6.20386 -0.000774 0.006886 0.021176
13.68372 4.73605 4.63416 -0.005527 0.025557 0.007070
12.90163 3.14954 4.80528 -0.015868 -0.024796 0.001017
15.82441 6.65407 7.02367 -0.010691 -0.003298 -0.006318
11.00842 6.30067 8.15136 -0.006901 -0.033290 0.010277
0.67804 9.18088 8.95075 0.002885 0.042640 0.008093
16.11945 11.80354 11.10994 0.009668 -0.003606 0.012996
10.12486 9.12760 13.40812 -0.004878 -0.015348 0.022678
9.13181 6.40404 16.41375 0.006224 -0.004555 -0.005746
15.03285 6.88628 0.63665 -0.000270 0.004058 0.010829
10.67146 7.67603 15.43813 -0.000079 0.037487 -0.002974
12.04862 7.05101 14.47781 0.015880 0.012880 -0.020733
10.89155 5.91769 15.20648 -0.001552 -0.026722 -0.010562
-----------------------------------------------------------------------------------
total drift: 0.073803 -0.051504 0.068514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7731800199 eV
energy without entropy= -2279.7966370978 energy(sigma->0) = -2279.78099905
d Force = 0.7307739E-01[ 0.103E-02, 0.145E+00] d Energy = 0.7368033E-01-0.603E-03
d Force =-0.3657120E+02[-0.368E+02,-0.363E+02] d Ewald =-0.3657044E+02-0.754E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3613756E-02 (-0.3721207E+00)
number of electron 1204.0000457 magnetization
augmentation part 54.0528440 magnetization
free energy = -0.227976956986E+04 energy without entropy= -0.227979348641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7965309E-02 (-0.1218801E-01)
number of electron 1204.0000457 magnetization
augmentation part 54.0580448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
1.0018
free energy = -0.227977753517E+04 energy without entropy= -0.227980142542E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2099430E-02 (-0.4510399E-03)
number of electron 1204.0000457 magnetization
augmentation part 54.0574763 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
1.0098 1.8585
free energy = -0.227977543574E+04 energy without entropy= -0.227979954826E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6423343E-03 (-0.4229832E-03)
number of electron 1204.0000457 magnetization
augmentation part 54.0560550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
1.9127 0.8870 0.8870
free energy = -0.227977479340E+04 energy without entropy= -0.227979950485E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1050287E-03 (-0.9669460E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0567027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.1818 1.0164 1.0164 0.7513
free energy = -0.227977468838E+04 energy without entropy= -0.227979963488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9448752E-04 (-0.4133523E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0571325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
2.3688 1.0745 1.0745 0.8298 0.8298
free energy = -0.227977459389E+04 energy without entropy= -0.227979987974E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6818834E-04 (-0.9175923E-05)
number of electron 1204.0000457 magnetization
augmentation part 54.0569444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.5069 1.0124 1.0124 1.2116 1.2116 0.7006
free energy = -0.227977452570E+04 energy without entropy= -0.227980026616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.8587175E-04 (-0.7581702E-05)
number of electron 1204.0000457 magnetization
augmentation part 54.0568497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
2.6199 1.3216 1.3216 1.0114 1.0114 0.7228 0.7228
free energy = -0.227977443983E+04 energy without entropy= -0.227980085549E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5480360E-04 (-0.9540855E-05)
number of electron 1204.0000457 magnetization
augmentation part 54.0566225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
2.6152 1.3441 1.3441 1.0442 1.0442 0.7505 0.7505 0.5949
free energy = -0.227977438502E+04 energy without entropy= -0.227980139108E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.7292179E-04 (-0.9212978E-05)
number of electron 1204.0000457 magnetization
augmentation part 54.0566615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
1.6126 2.5351 1.3591 1.3591 1.0414 1.0414 0.7871 0.7871 0.3455
free energy = -0.227977445795E+04 energy without entropy= -0.227980076787E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1212189E-03 (-0.2142653E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0564743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
2.5454 1.0694 1.0694 1.3676 1.3676 1.0541 1.0541 0.8244 0.8244 0.4659
free energy = -0.227977457917E+04 energy without entropy= -0.227979985655E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2288475E-04 (-0.6168982E-05)
number of electron 1204.0000457 magnetization
augmentation part 54.0564023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
2.5867 1.8094 1.8094 1.3422 1.3422 1.0185 1.0185 0.8292 0.8292 0.6438
0.2744
free energy = -0.227977455628E+04 energy without entropy= -0.227980005038E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.8648990E-04 (-0.7190324E-05)
number of electron 1204.0000457 magnetization
augmentation part 54.0564413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.5905 1.3276 1.3276 1.3527 1.3527 1.0244 1.0244 0.8357 0.8357 0.6565
0.6737 0.2983
free energy = -0.227977446979E+04 energy without entropy= -0.227980067253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3563068E-03 (-0.8011178E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0560853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
3.8523 3.8523 2.6828 1.7634 0.9345 0.9345 1.1515 1.0111 1.0111 0.8730
0.7242 0.7242 0.3441
free energy = -0.227977482610E+04 energy without entropy= -0.227979908672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.1573665E-02 (-0.4629054E-03)
number of electron 1204.0000457 magnetization
augmentation part 54.0540323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
3.7740 3.7740 2.6922 1.7643 0.9490 0.9490 1.1494 0.9959 0.9959 0.8757
0.7044 0.7044 0.3461 0.0237
free energy = -0.227977325243E+04 energy without entropy= -0.227980648291E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8476515E-03 (-0.8615188E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0558605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
3.5318 3.5318 2.7182 1.9904 1.1293 1.1293 0.9424 0.9424 1.0503 0.8567
0.7865 0.7865 0.4123 0.3171 0.3171
free energy = -0.227977410008E+04 energy without entropy= -0.227980345262E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1854880E-04 (-0.2131096E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0556846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
3.2169 3.2169 3.3458 1.8999 0.5824 1.2645 1.2645 0.9256 0.9256 1.1354
0.8018 0.8018 0.8211 0.3483 0.3712 0.3712
free energy = -0.227977408154E+04 energy without entropy= -0.227980366696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.7147763E-03 (-0.3382558E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0541866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
3.4723 3.4723 3.2417 2.0524 0.7854 0.7854 0.9694 0.9694 1.1539 1.1539
1.1592 0.8237 0.8237 0.7655 0.5259 0.3781 0.3781
free energy = -0.227977336676E+04 energy without entropy= -0.227980659166E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1140875E-03 (-0.1727345E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0543951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
3.9344 1.4714 2.0475 2.0475 2.0321 0.9219 0.9219 1.3332 1.1879 1.1879
0.8916 0.8916 0.8269 0.8269 0.7830 0.5267 0.3711 0.3711
free energy = -0.227977348085E+04 energy without entropy= -0.227980629446E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.6761897E-03 (-0.8205046E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0562776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
4.4899 2.2613 2.4509 1.3824 1.3824 1.3912 1.3912 1.0954 1.0954 0.9988
0.9988 0.8640 0.8640 0.7211 0.7211 0.5797 0.4211 0.3771 0.3771
free energy = -0.227977415704E+04 energy without entropy= -0.227980246768E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2164809E-03 (-0.8757215E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0567361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
4.5439 2.2514 2.4527 1.3658 1.3658 1.3973 1.3973 1.0909 1.0909 0.9891
0.9891 0.8737 0.8737 0.7285 0.7285 0.4643 0.4643 0.3686 0.3686 0.0792
free energy = -0.227977437352E+04 energy without entropy= -0.227980117695E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.8277479E-05 (-0.1499712E-04)
number of electron 1204.0000457 magnetization
augmentation part 54.0566069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
4.7244 2.2390 2.4952 1.3408 1.3408 1.3827 1.3827 1.0975 1.0975 0.9742
0.9742 0.8368 0.8368 0.7922 0.7922 0.4725 0.4725 0.3690 0.3690 0.1647
0.1647
free energy = -0.227977438179E+04 energy without entropy= -0.227980128402E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 23) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.2655148E-04 (-0.5017056E-06)
number of electron 1204.0000457 magnetization
augmentation part 54.0565579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
4.7297 2.3997 2.4920 1.2524 1.2524 1.3721 1.3721 1.1127 1.1127 0.9055
0.9055 0.8350 0.8350 0.8331 0.8331 0.4651 0.4651 0.4837 0.4837 0.4275
0.3755 0.3755
free energy = -0.227977435524E+04 energy without entropy= -0.227980149715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 24) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9476062E-05 (-0.8332550E-06)
number of electron 1204.0000457 magnetization
augmentation part 54.0565579 magnetization
free energy = -0.227977436472E+04 energy without entropy= -0.227980138374E+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 -89.4557 2 -89.9299 3 -90.2645 4 -88.6232 5 -89.5990
6 -88.8475 7 -89.9829 8 -89.2336 9 -89.2046 10 -88.7943
11 -89.0129 12 -88.8285 13 -89.3786 14 -88.7043 15 -88.5313
16 -89.8329 17 -89.8648 18 -90.1031 19 -90.9706 20 -89.5678
21 -88.6102 22 -89.4380 23 -88.9510 24 -88.1708 25 -90.0840
26 -89.0174 27 -89.2438 28 -90.0111 29 -89.0656 30 -89.1285
31 -87.6616 32 -89.1238 33 -89.2860 34 -89.1044 35 -89.9724
36 -88.8108 37 -88.5044 38 -89.2379 39 -87.8958 40 -90.6090
41 -91.3216 42 -90.9096 43 -90.0695 44 -88.9002 45 -89.8121
46 -89.1328 47 -90.0820 48 -88.5093 49 -90.4584 50 -89.1010
51 -88.8441 52 -89.2843 53 -88.5314 54 -89.3373 55 -89.4331
56 -89.2366 57 -89.1837 58 -88.9270 59 -88.9969 60 -89.3666
61 -89.4244 62 -89.4247 63 -89.6664 64 -89.7373 65 -88.0387
66 -90.3886 67 -90.1810 68 -89.2505 69 -89.7942 70 -54.0088
71 -54.2135 72 -52.7967 73 -53.4070 74 -52.8443 75 -53.2871
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96 -52.8358 97 -53.3974 98 -53.0587 99 -53.3278 100 -53.2442
101 -54.3745 102 -53.0940 103 -53.0327 104 -53.1065 105 -53.3213
106 -53.3140 107 -52.5495 108 -52.8618 109 -52.7088 110 -52.4958
111 -53.1025 112 -52.3796 113 -51.5315 114 -54.4751 115 -52.7905
116 -53.7027 117 -53.1530 118 -52.6320 119 -53.3281 120 -52.8413
121 -52.7566 122 -53.1331 123 -52.6163 124 -53.0677 125 -52.6010
126 -53.5784 127 -53.3655 128 -54.0616 129 -75.2546 130 -75.0196
131 -75.2895 132 -75.3863 133 -75.0308 134 -75.3336 135 -74.9068
136 -75.2336 137 -75.6703 138 -76.4806 139 -75.1476 140 -74.9150
141 -75.5487 142 -75.5374 143 -74.5913 144 -75.6545 145 -75.9358
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156 -75.5127 157 -75.2669 158 -75.6227 159 -75.5653 160 -75.3857
161 -74.3687 162 -75.1143 163 -71.5898 164 -74.4319 165 -74.9864
166 -74.9755 167 -75.2874 168 -74.8050 169 -75.3787 170 -74.9952
171 -75.2396 172 -74.8609 173 -75.2031 174 -74.8613 175 -75.1236
176 -75.0980 177 -74.6679 178 -73.4463 179 -76.0213 180 -75.9714
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206 -75.3508 207 -75.1610 208 -75.6156 209 -75.5770 210 -75.3478
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371 -39.1810 372 -36.6801 373 -36.9802 374 -39.7435 375 -39.5072
376 -38.9362 377 -39.7226 378 -36.3106 379 -36.4834 380 -36.1959
E-fermi : 0.7139 XC(G=0): -7.2180 alpha+bet : -6.6907
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 1014.70409 1014.70409 1014.70409
Ewald -5238.63895 -8379.79846 -4958.51029 652.51176 -1722.20368 960.57123
Hartree 12958.45366 10471.92819 12487.68154 420.04117 -1728.54968 466.09878
E(xc) -4968.56566 -4970.32349 -4967.31052 1.47601 0.59686 1.38804
Local -22675.77460-17104.73738-22406.17810 -1038.79987 3503.85451 -1351.43851
n-local -573.25630 -582.39472 -537.10837 -12.56614 -3.62799 6.82201
augment 254.28783 257.22018 245.46871 0.64001 -2.26199 -5.10018
Kinetic 19036.67749 19145.75310 18898.81443 -20.15049 -37.55355 -105.36985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -192.1124474 -147.6484998 -222.4384901 3.1524462 10.2544775 -27.0284924
in kB -61.3268465 -47.1329006 -71.0076381 1.0063355 3.2734723 -8.6281354
external PRESSURE = -59.8224617 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.195E+02 0.146E+02 0.248E+02 0.140E-11 0.234E-12 0.121E-12 0.195E+02 -.148E+02 -.246E+02 0.773E-01 0.771E-01 -.438E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68505 1.46858 17.06850 0.020552 0.024337 0.001623
4.51123 1.46626 6.59731 -0.016222 -0.023457 -0.110327
16.87316 4.69440 0.69065 0.006277 0.080667 -0.042301
5.33804 4.10377 5.05397 -0.050562 -0.072244 0.022002
1.70088 1.80303 8.99956 -0.007234 -0.000544 0.107838
4.82210 1.78979 13.46293 -0.041976 -0.093809 -0.117666
1.63933 4.64677 10.61642 -0.027736 -0.046425 -0.087826
4.62566 4.59643 11.98871 0.008644 -0.071644 0.059958
0.30573 7.84586 17.00435 -0.021213 -0.015457 0.021758
4.34655 7.09382 6.15342 -0.008438 0.008133 -0.053560
1.16398 10.18062 2.23151 0.005336 0.006232 -0.017623
4.20773 9.44201 3.75879 0.014536 0.036429 0.053289
1.48160 6.40997 7.93587 -0.035783 -0.001937 -0.015464
4.95701 6.80123 14.43020 -0.023003 0.075104 -0.067739
5.08592 9.93213 13.86002 -0.007466 -0.022208 -0.003629
1.38317 13.18395 0.04868 0.008840 0.014834 0.019188
4.49304 13.71201 7.05731 0.000642 -0.085421 -0.042425
1.69056 15.80308 2.19831 -0.007689 -0.012763 -0.035024
4.13506 15.90307 4.64693 0.030141 -0.025499 0.053318
1.47709 14.51895 7.97964 -0.039283 0.008055 -0.009313
4.43191 12.95972 14.78798 0.056450 -0.004472 0.039793
1.60954 16.10020 10.72818 0.007780 0.018321 -0.050109
4.64758 15.78067 12.37387 -0.012171 0.039327 0.038407
6.90894 2.09383 15.69368 -0.013552 -0.053645 0.087467
9.98366 1.58764 6.54594 0.019745 -0.002233 -0.067846
7.06069 5.20264 2.94330 -0.012345 0.029223 0.057904
9.74598 4.03684 4.27864 0.033193 -0.016973 0.019935
7.27070 1.44520 8.42788 -0.002222 -0.010133 0.087018
9.88246 2.03098 14.62255 -0.037854 -0.159955 -0.009842
7.52275 4.31561 10.00169 -0.077540 -0.040197 -0.143632
9.80375 4.35577 12.43890 0.281107 -0.445834 -0.392825
7.22449 6.95982 0.32437 -0.036448 0.065177 0.123381
9.98479 7.30901 5.66264 0.005953 0.071071 -0.078020
6.98680 9.83567 2.02229 0.010644 0.177436 -0.182620
9.74068 10.12362 3.88727 -0.016105 -0.031828 0.035189
7.64826 6.81872 7.89792 0.012074 -0.003100 0.062233
7.63997 11.11955 11.31825 0.043986 -0.008152 -0.007008
10.27116 11.31554 12.85975 0.019016 0.030874 0.196138
7.18910 12.13354 16.60545 0.029068 -0.033495 0.030611
10.24591 13.17702 6.59095 0.000149 0.031622 -0.037143
7.11906 15.88823 3.33471 0.028579 0.006423 -0.105609
9.99079 15.90337 4.69449 0.003003 -0.028953 0.075598
7.47200 13.57348 8.61529 0.021093 0.046691 0.049652
10.23144 13.71918 14.77785 -0.026166 -0.025048 -0.011667
7.35856 16.05949 10.60897 -0.017827 -0.040476 -0.102960
9.58684 16.42227 13.00952 0.029478 -0.116397 0.127896
12.33953 1.14610 16.71604 0.012930 -0.033043 0.069322
15.97080 1.31070 7.52769 -0.047807 -0.071049 0.013029
14.07344 3.23603 1.49095 -0.042483 0.027935 -0.017332
15.38249 2.97612 4.65399 0.031210 -0.017180 0.020402
12.91618 1.78766 8.95991 -0.006425 0.011970 0.029604
15.45706 0.15070 15.57408 0.052132 0.022174 0.062896
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14.52632 16.41364 7.83842 0.003406 -0.018201 0.003603
12.24393 4.38722 2.49517 0.004272 0.000835 -0.001762
13.64159 5.50987 2.38399 -0.028495 0.007752 -0.008224
12.65275 5.15183 0.93682 0.003902 0.004560 0.025134
16.97592 15.64651 16.79309 -0.015553 -0.004556 0.005725
15.30270 15.01782 16.85422 0.024201 0.010321 0.017510
15.74965 16.42752 0.64557 0.002842 -0.006922 -0.020100
14.28280 2.02498 12.57778 -0.008538 -0.009958 0.007232
13.45550 3.07908 13.75184 0.000954 -0.006509 -0.013914
12.50269 1.90018 12.82522 0.028285 0.001443 0.003408
0.94190 7.50666 4.64777 -0.007875 -0.010335 -0.030068
1.39613 6.04740 3.73503 -0.019174 0.006311 0.013497
16.94576 6.78990 3.48738 0.012934 0.005716 0.008920
14.57974 9.86273 4.13053 0.021291 -0.004159 0.020037
15.37153 8.32122 4.53446 -0.029311 0.025687 0.015159
14.62088 9.29418 5.81506 0.014059 0.000450 -0.018113
11.36291 14.31192 10.25245 -0.021143 -0.007082 0.013863
10.39645 12.85029 10.09514 0.012715 0.012725 0.012290
10.44823 13.69169 11.64130 0.007870 0.010545 -0.021016
15.70043 13.85408 2.26597 -0.026925 -0.034850 0.024651
16.04900 12.24604 2.93438 -0.038614 0.020916 -0.011156
14.59642 12.48806 1.95119 0.016675 0.004780 0.019389
13.41788 14.34035 12.71258 -0.026841 0.024895 -0.009967
13.03257 16.05185 12.96790 -0.005684 -0.026621 -0.032563
11.79991 14.95636 12.34407 0.034651 0.004721 0.002488
3.47322 11.59567 6.29824 0.007387 -0.016561 0.002766
5.24791 11.54276 6.11332 -0.003847 -0.017140 0.003355
4.50632 11.39938 7.73098 0.000114 -0.042864 -0.000967
9.17709 8.02017 9.41958 -0.016452 0.004495 -0.004238
8.09415 9.15345 8.57897 0.005551 -0.006117 0.035954
7.49485 8.18428 9.94921 0.005397 0.005839 -0.007894
13.36038 16.35924 4.03845 -0.002223 0.009077 -0.028075
14.23802 16.94014 2.61107 -0.028323 -0.004236 0.005524
12.98367 0.90583 3.38097 0.024207 -0.040804 -0.010261
13.68409 3.93220 6.20473 0.002380 -0.002015 -0.019018
13.68328 4.73889 4.63386 -0.005360 -0.042572 0.034156
12.90051 3.14796 4.80519 0.014351 0.008295 0.011505
15.82406 6.65453 7.02421 0.001347 0.019280 0.026923
11.00778 6.29852 8.15213 0.025390 0.011650 -0.015612
0.67873 9.18391 8.95102 -0.029224 -0.011550 0.014035
16.11985 11.80353 11.11014 -0.000075 0.021400 -0.059878
10.12454 9.12454 13.40828 -0.003502 -0.009105 0.016613
9.13221 6.40353 16.41307 0.005333 0.014973 0.026519
15.03352 6.88599 0.63691 0.045818 -0.024237 -0.005930
10.67082 7.67874 15.43806 0.042587 -0.026896 -0.000143
12.04929 7.05168 14.47688 -0.017742 -0.003873 0.023396
10.89095 5.91486 15.20608 0.012850 0.011826 -0.000933
-----------------------------------------------------------------------------------
total drift: 0.097334 -0.049006 0.071595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7743647193 eV
energy without entropy= -2279.8013837421 energy(sigma->0) = -2279.78337106
d Force = 0.5567801E-03[-0.337E-01, 0.348E-01] d Energy = 0.1184699E-02-0.628E-03
d Force = 0.3965296E+02[ 0.395E+02, 0.398E+02] d Ewald = 0.3965320E+02-0.239E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001185 1 .order -0.000557 -0.034774 0.033660
(g-gl).g = 0.421E-01 g.g = 0.405E-01 gl.gl = 0.136E+00
g(Force) = 0.405E-01 g(Stress)= 0.000E+00 ortho =-0.157E-02
gamma = 0.31011
trial = 0.86947
opt step = 0.45375 (harmonic = 0.44181) maximal distance =0.00509612
next E = -2279.782343 (d E = -0.00916)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6646053E-02 (-0.8508586E-01)
number of electron 1204.0000452 magnetization
augmentation part 54.0734294 magnetization
free energy = -0.227978100130E+04 energy without entropy= -0.227980494229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1900796E-02 (-0.2775923E-02)
number of electron 1204.0000452 magnetization
augmentation part 54.0707676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
1.0109
free energy = -0.227978290209E+04 energy without entropy= -0.227980688006E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4624910E-03 (-0.1052279E-03)
number of electron 1204.0000452 magnetization
augmentation part 54.0708276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
1.0026 1.8356
free energy = -0.227978243960E+04 energy without entropy= -0.227980637007E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1127760E-03 (-0.8266137E-04)
number of electron 1204.0000452 magnetization
augmentation part 54.0713044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
1.9016 0.9290 0.9290
free energy = -0.227978232683E+04 energy without entropy= -0.227980614593E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2034503E-04 (-0.1721595E-04)
number of electron 1204.0000452 magnetization
augmentation part 54.0710087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2952
2.2771 1.0716 1.0716 0.7606
free energy = -0.227978230648E+04 energy without entropy= -0.227980609911E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7923285E-05 (-0.7083344E-05)
number of electron 1204.0000452 magnetization
augmentation part 54.0710087 magnetization
free energy = -0.227978229856E+04 energy without entropy= -0.227980606277E+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 -89.4574 2 -89.9271 3 -90.2637 4 -88.6228 5 -89.5921
6 -88.8413 7 -89.9784 8 -89.2230 9 -89.2051 10 -88.7918
11 -89.0151 12 -88.8270 13 -89.3743 14 -88.6943 15 -88.5340
16 -89.8356 17 -89.8654 18 -90.1054 19 -90.9730 20 -89.5660
21 -88.6109 22 -89.4381 23 -88.9576 24 -88.1595 25 -90.0813
26 -89.0138 27 -89.2432 28 -90.0098 29 -89.0582 30 -89.1197
31 -87.6357 32 -89.1110 33 -89.2845 34 -89.1133 35 -89.9751
36 -88.8067 37 -88.5042 38 -89.2359 39 -87.9249 40 -90.6105
41 -91.3388 42 -90.9137 43 -90.0706 44 -88.9311 45 -89.8127
46 -89.1348 47 -90.0801 48 -88.5082 49 -90.4568 50 -89.0996
51 -88.8422 52 -89.2823 53 -88.5164 54 -89.3335 55 -89.4250
56 -89.2319 57 -89.1909 58 -88.9267 59 -88.9948 60 -89.3647
61 -89.4218 62 -89.4313 63 -89.6682 64 -89.7419 65 -88.0397
66 -90.3858 67 -90.1801 68 -89.2524 69 -89.7920 70 -54.0094
71 -54.2155 72 -52.7946 73 -53.3956 74 -52.8302 75 -53.2872
76 -53.0553 77 -53.0410 78 -54.7251 79 -52.6881 80 -52.9316
81 -53.3329 82 -53.1962 83 -52.8608 84 -52.8050 85 -53.0627
86 -53.1534 87 -52.2128 88 -52.4461 89 -53.6240 90 -53.0664
91 -52.7886 92 -53.3388 93 -51.8533 94 -53.3391 95 -54.1751
96 -52.8312 97 -53.3904 98 -53.0573 99 -53.3250 100 -53.2398
101 -54.3666 102 -53.0919 103 -53.0418 104 -53.1071 105 -53.3249
106 -53.3118 107 -52.5440 108 -52.8530 109 -52.6994 110 -52.4963
111 -53.1010 112 -52.3799 113 -51.5511 114 -54.4901 115 -52.7923
116 -53.7001 117 -53.1509 118 -52.6226 119 -53.3232 120 -52.8387
121 -52.7560 122 -53.1324 123 -52.6157 124 -53.0700 125 -52.5959
126 -53.5773 127 -53.3598 128 -54.0382 129 -75.2640 130 -75.0186
131 -75.2820 132 -75.3926 133 -75.0323 134 -75.3427 135 -74.9010
136 -75.2229 137 -75.6722 138 -76.4916 139 -75.1545 140 -74.9158
141 -75.5457 142 -75.5378 143 -74.5999 144 -75.6580 145 -75.9436
146 -75.6360 147 -75.9432 148 -77.2576 149 -76.0835 150 -75.5185
151 -75.4961 152 -75.3020 153 -75.0844 154 -75.1873 155 -75.5302
156 -75.5174 157 -75.2626 158 -75.6154 159 -75.5573 160 -75.3928
161 -74.3586 162 -75.1207 163 -71.5067 164 -74.4088 165 -74.9734
166 -74.9718 167 -75.3019 168 -74.8192 169 -75.3795 170 -74.9981
171 -75.2337 172 -74.8631 173 -75.2115 174 -74.8844 175 -75.1183
176 -75.1018 177 -74.6538 178 -73.4708 179 -76.0354 180 -75.9813
181 -76.0932 182 -77.2344 183 -75.6209 184 -75.5104 185 -75.1397
186 -75.3601 187 -75.0427 188 -75.3663 189 -74.1495 190 -75.8085
191 -76.4749 192 -75.6836 193 -74.8591 194 -75.4874 195 -75.0060
196 -75.3848 197 -75.4479 198 -75.3824 199 -75.4591 200 -75.3397
201 -75.2457 202 -75.0976 203 -75.4526 204 -75.3881 205 -75.4133
206 -75.3431 207 -75.1476 208 -75.6107 209 -75.5736 210 -75.3518
211 -75.4002 212 -75.4930 213 -75.3553 214 -75.3148 215 -75.5080
216 -75.1300 217 -36.7614 218 -35.7960 219 -35.1196 220 -36.9593
221 -35.7362 222 -37.0563 223 -35.1238 224 -35.0281 225 -35.4193
226 -34.8825 227 -33.9766 228 -35.2639 229 -37.6255 230 -35.1968
231 -35.4001 232 -35.3907 233 -36.6269 234 -36.6200 235 -35.5840
236 -35.9882 237 -35.3827 238 -37.6460 239 -37.9748 240 -36.9024
241 -37.1579 242 -36.6940 243 -37.0624 244 -36.9925 245 -37.0091
246 -36.5639 247 -36.7725 248 -37.2002 249 -37.0694 250 -36.5480
251 -36.8703 252 -36.8776 253 -37.0663 254 -36.1667 255 -36.1114
256 -36.8483 257 -36.9761 258 -36.4412 259 -37.1051 260 -36.0487
261 -37.3165 262 -38.0545 263 -36.8293 264 -37.2232 265 -36.9575
266 -37.0895 267 -37.1357 268 -36.9922 269 -36.8087 270 -37.1865
271 -37.2747 272 -36.9281 273 -37.7225 274 -37.9273 275 -36.9504
276 -37.1712 277 -36.8135 278 -37.2055 279 -36.9373 280 -37.0339
281 -36.4824 282 -36.5783 283 -37.2075 284 -37.0655 285 -36.7181
286 -36.7941 287 -36.7998 288 -37.0919 289 -36.1388 290 -36.6035
291 -36.8608 292 -36.9858 293 -36.3496 294 -37.0345 295 -36.0860
296 -37.3751 297 -38.2152 298 -36.8821 299 -37.0826 300 -36.8961
301 -37.1042 302 -37.2438 303 -36.9927 304 -36.9768 305 -37.1502
306 -37.3905 307 -37.1500 308 -36.5506 309 -36.5207 310 -36.6398
311 -36.7509 312 -36.7005 313 -36.7774 314 -36.5767 315 -36.5968
316 -36.6328 317 -36.2929 318 -36.1561 319 -36.4798 320 -37.0328
321 -36.9339 322 -37.1148 323 -36.3157 324 -36.4262 325 -36.3869
326 -35.5147 327 -35.5056 328 -35.4937 329 -37.6440 330 -38.0298
331 -37.9975 332 -36.8292 333 -36.6872 334 -36.8065 335 -37.5413
336 -37.4071 337 -37.1536 338 -37.1188 339 -37.1160 340 -37.2779
341 -36.4730 342 -36.5616 343 -36.4318 344 -37.1371 345 -37.1924
346 -37.2289 347 -36.6270 348 -36.6416 349 -36.6047 350 -36.6598
351 -36.5659 352 -36.5211 353 -36.9766 354 -36.9205 355 -36.8970
356 -36.5053 357 -36.6016 358 -36.4626 359 -36.8152 360 -36.8344
361 -36.9730 362 -36.4102 363 -36.4954 364 -36.4851 365 -37.3764
366 -37.5864 367 -37.5031 368 -37.1144 369 -37.1721 370 -37.2969
371 -39.1781 372 -36.6808 373 -36.9839 374 -39.7346 375 -39.5138
376 -38.9245 377 -39.7219 378 -36.3007 379 -36.4715 380 -36.1723
E-fermi : 0.8109 XC(G=0): -7.2171 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6338 2.00000
2 -21.1986 2.00000
3 -20.6506 2.00000
4 -20.5113 2.00000
5 -20.4945 2.00000
6 -20.3965 2.00000
7 -20.3211 2.00000
8 -20.2649 2.00000
9 -20.2355 2.00000
10 -20.2085 2.00000
11 -20.1821 2.00000
12 -20.1471 2.00000
13 -20.1281 2.00000
14 -20.0914 2.00000
15 -20.0880 2.00000
16 -20.0648 2.00000
17 -20.0106 2.00000
18 -19.9121 2.00000
19 -19.8639 2.00000
20 -19.8214 2.00000
21 -19.7902 2.00000
22 -19.7649 2.00000
23 -19.7287 2.00000
24 -19.7133 2.00000
25 -19.6867 2.00000
26 -19.6652 2.00000
27 -19.6500 2.00000
28 -19.6299 2.00000
29 -19.6087 2.00000
30 -19.6051 2.00000
31 -19.5712 2.00000
32 -19.5499 2.00000
33 -19.4971 2.00000
34 -19.4638 2.00000
35 -19.4531 2.00000
36 -19.4349 2.00000
37 -19.4065 2.00000
38 -19.3872 2.00000
39 -19.3406 2.00000
40 -19.3236 2.00000
41 -19.2983 2.00000
42 -19.2870 2.00000
43 -19.2756 2.00000
44 -19.2705 2.00000
45 -19.2206 2.00000
46 -19.2145 2.00000
47 -19.1782 2.00000
48 -19.1715 2.00000
49 -19.1667 2.00000
50 -19.1322 2.00000
51 -19.1276 2.00000
52 -19.1120 2.00000
53 -19.1007 2.00000
54 -19.0742 2.00000
55 -19.0515 2.00000
56 -19.0363 2.00000
57 -19.0170 2.00000
58 -19.0089 2.00000
59 -18.9925 2.00000
60 -18.9686 2.00000
61 -18.9508 2.00000
62 -18.9377 2.00000
63 -18.9304 2.00000
64 -18.9252 2.00000
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74 -18.7143 2.00000
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78 -18.6003 2.00000
79 -18.5967 2.00000
80 -18.5564 2.00000
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84 -18.2834 2.00000
85 -18.0296 2.00000
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89 -13.6135 2.00000
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93 -12.9383 2.00000
94 -12.8405 2.00000
95 -12.7606 2.00000
96 -12.7266 2.00000
97 -12.7202 2.00000
98 -12.6649 2.00000
99 -12.6110 2.00000
100 -12.5559 2.00000
101 -12.5117 2.00000
102 -12.4716 2.00000
103 -12.4486 2.00000
104 -12.4113 2.00000
105 -12.3891 2.00000
106 -12.3621 2.00000
107 -12.3289 2.00000
108 -12.3004 2.00000
109 -12.2750 2.00000
110 -12.2609 2.00000
111 -12.2129 2.00000
112 -12.2079 2.00000
113 -12.1801 2.00000
114 -12.1301 2.00000
115 -12.1249 2.00000
116 -12.0971 2.00000
117 -12.0871 2.00000
118 -12.0519 2.00000
119 -12.0286 2.00000
120 -11.9832 2.00000
121 -11.9639 2.00000
122 -11.9266 2.00000
123 -11.8969 2.00000
124 -11.8953 2.00000
125 -11.8739 2.00000
126 -11.8493 2.00000
127 -11.8283 2.00000
128 -11.8175 2.00000
129 -11.8116 2.00000
130 -11.7733 2.00000
131 -11.7392 2.00000
132 -11.7181 2.00000
133 -11.7081 2.00000
134 -11.6653 2.00000
135 -11.6018 2.00000
136 -11.5850 2.00000
137 -11.5745 2.00000
138 -11.5544 2.00000
139 -11.5069 2.00000
140 -11.4885 2.00000
141 -11.4276 2.00000
142 -11.3952 2.00000
143 -11.3761 2.00000
144 -11.3173 2.00000
145 -11.1462 2.00000
146 -11.0335 2.00000
147 -11.0313 2.00000
148 -10.6175 2.00000
149 -10.4593 2.00000
150 -10.3617 2.00000
151 -10.1276 2.00000
152 -10.0782 2.00000
153 -10.0460 2.00000
154 -9.8678 2.00000
155 -9.8143 2.00000
156 -9.7995 2.00000
157 -9.7593 2.00000
158 -9.6299 2.00000
159 -9.5744 2.00000
160 -9.4660 2.00000
161 -9.4572 2.00000
162 -9.3789 2.00000
163 -9.3579 2.00000
164 -9.3167 2.00000
165 -9.2824 2.00000
166 -9.1775 2.00000
167 -9.1590 2.00000
168 -9.1429 2.00000
169 -9.0540 2.00000
170 -8.9611 2.00000
171 -8.9494 2.00000
172 -8.9000 2.00000
173 -8.8617 2.00000
174 -8.8140 2.00000
175 -8.7819 2.00000
176 -8.7113 2.00000
177 -8.6752 2.00000
178 -8.6295 2.00000
179 -8.5677 2.00000
180 -8.4282 2.00000
181 -8.3816 2.00000
182 -8.3087 2.00000
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184 -8.1974 2.00000
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194 -7.7586 2.00000
195 -7.7151 2.00000
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198 -7.6082 2.00000
199 -7.5641 2.00000
200 -7.5420 2.00000
201 -7.5161 2.00000
202 -7.4946 2.00000
203 -7.4593 2.00000
204 -7.4112 2.00000
205 -7.3868 2.00000
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208 -7.2707 2.00000
209 -7.2422 2.00000
210 -7.2233 2.00000
211 -7.1837 2.00000
212 -7.1624 2.00000
213 -7.1211 2.00000
214 -7.1004 2.00000
215 -7.0668 2.00000
216 -7.0320 2.00000
217 -7.0016 2.00000
218 -6.9680 2.00000
219 -6.9407 2.00000
220 -6.9026 2.00000
221 -6.8614 2.00000
222 -6.7919 2.00000
223 -6.7647 2.00000
224 -6.7293 2.00000
225 -6.6847 2.00000
226 -6.6708 2.00000
227 -6.6612 2.00000
228 -6.6448 2.00000
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230 -6.5888 2.00000
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234 -6.4524 2.00000
235 -6.3842 2.00000
236 -6.3342 2.00000
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239 -6.2052 2.00000
240 -6.1531 2.00000
241 -6.1402 2.00000
242 -6.1048 2.00000
243 -6.0800 2.00000
244 -6.0508 2.00000
245 -6.0271 2.00000
246 -6.0160 2.00000
247 -5.9875 2.00000
248 -5.9788 2.00000
249 -5.9469 2.00000
250 -5.8912 2.00000
251 -5.8678 2.00000
252 -5.8355 2.00000
253 -5.8084 2.00000
254 -5.7656 2.00000
255 -5.7586 2.00000
256 -5.7374 2.00000
257 -5.7193 2.00000
258 -5.7148 2.00000
259 -5.6978 2.00000
260 -5.6913 2.00000
261 -5.6720 2.00000
262 -5.6440 2.00000
263 -5.6243 2.00000
264 -5.6044 2.00000
265 -5.5869 2.00000
266 -5.5608 2.00000
267 -5.5551 2.00000
268 -5.5216 2.00000
269 -5.5082 2.00000
270 -5.4929 2.00000
271 -5.4765 2.00000
272 -5.4630 2.00000
273 -5.4395 2.00000
274 -5.4299 2.00000
275 -5.4157 2.00000
276 -5.4084 2.00000
277 -5.3882 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 1014.70409 1014.70409 1014.70409
Ewald -5242.60764 -8359.89663 -4955.52117 654.44975 -1726.31507 960.13685
Hartree 12963.63246 10479.15024 12491.97262 420.22789 -1729.47281 465.83595
E(xc) -4969.00086 -4970.86301 -4967.76913 1.46979 0.60279 1.38479
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n-local -574.67139 -581.74220 -537.80614 -12.45142 -3.80104 6.86220
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Kinetic 19039.74933 19148.13813 18900.96467 -20.11408 -37.51641 -105.29605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -191.7103448 -143.5047397 -221.4214304 3.4631157 9.8821686 -26.8951384
in kB -61.1984858 -45.8101141 -70.6829685 1.1055086 3.1546224 -8.5855656
external PRESSURE = -59.2305228 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.343E+02 0.183E+02 0.169E+02 -.385E+02 -.212E+02 -.184E+02 0.425E+01 0.291E+01 0.152E+01 0.907E-04 -.688E-05 0.218E-04
0.231E+02 -.576E+02 -.647E+02 -.217E+02 0.621E+02 0.711E+02 -.150E+01 -.446E+01 -.639E+01 0.120E-03 0.910E-04 -.140E-03
0.799E+01 0.236E+02 -.406E+02 -.118E+02 -.269E+02 0.430E+02 0.378E+01 0.332E+01 -.239E+01 0.253E-03 0.417E-03 -.129E-02
-.339E+02 -.596E+02 -.103E+02 0.373E+02 0.638E+02 0.921E+01 -.343E+01 -.428E+01 0.115E+01 -.188E-03 -.122E-03 -.231E-04
-.221E+02 -.222E+01 0.910E+02 0.209E+02 0.486E+01 -.988E+02 0.118E+01 -.263E+01 0.779E+01 -.161E-03 0.952E-05 0.714E-04
0.222E+01 0.102E+03 0.410E+02 -.237E+01 -.110E+03 -.443E+02 0.143E+00 0.757E+01 0.338E+01 -.389E-04 0.337E-02 0.211E-03
-.291E+02 0.482E+02 0.638E+02 0.316E+02 -.523E+02 -.705E+02 -.258E+01 0.407E+01 0.671E+01 -.325E-03 0.146E-02 0.204E-02
-.574E+02 0.477E+02 0.107E+02 0.637E+02 -.521E+02 -.134E+02 -.624E+01 0.440E+01 0.261E+01 0.264E-03 0.204E-03 0.335E-03
0.371E+02 -.316E+02 0.120E+02 -.409E+02 0.357E+02 -.116E+02 0.388E+01 -.413E+01 -.380E+00 0.700E-03 0.276E-02 0.132E-02
-.207E+02 -.283E+01 0.600E+02 0.238E+02 0.372E+01 -.644E+02 -.310E+01 -.894E+00 0.448E+01 0.166E-02 0.164E-02 0.719E-03
0.188E+02 0.427E+02 0.100E+02 -.216E+02 -.477E+02 -.111E+02 0.283E+01 0.496E+01 0.104E+01 0.178E-02 0.868E-03 0.174E-02
-----------------------------------------------------------------------------------------------
-.194E+02 0.132E+02 0.247E+02 -.927E-12 0.625E-12 -.755E-12 0.196E+02 -.133E+02 -.246E+02 -.272E-01 0.110E-01 0.216E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68483 1.46953 17.06845 0.016149 -0.000389 0.000834
4.51137 1.46618 6.59578 -0.011048 -0.006890 -0.036686
16.87353 4.69551 0.68984 -0.003556 0.033838 -0.014485
5.33778 4.10317 5.05427 -0.029604 -0.034609 0.009964
1.70045 1.80312 9.00125 0.005845 0.000515 0.034507
4.82156 1.78914 13.46154 -0.011961 -0.038126 -0.049473
1.63939 4.64581 10.61515 -0.019045 -0.018366 -0.032619
4.62567 4.59573 11.98982 0.009030 -0.041537 0.019580
0.30511 7.84535 17.00490 -0.001874 -0.002385 0.001544
4.34649 7.09383 6.15235 -0.003385 0.001223 -0.011160
1.16403 10.18088 2.23123 0.000412 -0.001353 -0.004188
4.20833 9.44144 3.75923 -0.008849 0.028566 0.031925
1.48102 6.41028 7.93640 -0.011011 -0.009373 -0.019918
4.95647 6.80196 14.42911 -0.000737 0.027965 -0.027482
5.08548 9.93115 13.86028 0.000846 -0.003198 -0.014164
1.38314 13.18426 0.04927 0.004410 0.004485 0.002796
4.49282 13.71132 7.05644 0.003449 -0.044120 -0.009336
1.69056 15.80301 2.19745 -0.005570 -0.004518 -0.006805
4.13512 15.90329 4.64798 0.012928 -0.015780 0.025455
1.47676 14.51954 7.97945 -0.019107 -0.006081 -0.004140
4.43277 12.95933 14.78821 0.000537 0.007191 0.007542
1.60946 16.10067 10.72754 0.006898 0.013822 -0.025987
4.64762 15.78189 12.37431 -0.006310 0.016502 0.014732
6.90845 2.09347 15.69404 0.005983 -0.022245 0.043109
9.98340 1.58729 6.54449 0.014986 0.010130 -0.013611
7.06049 5.20378 2.94382 -0.002361 -0.002920 0.026637
9.74580 4.03713 4.27929 0.024949 -0.014089 0.002276
7.27075 1.44521 8.42893 -0.003059 0.011140 0.043937
9.88201 2.02920 14.62236 -0.013546 -0.040440 -0.025371
7.52195 4.31528 9.99930 -0.008707 -0.021459 -0.020062
9.80631 4.35110 12.43562 0.048546 -0.060090 -0.052082
7.22409 6.96115 0.32605 -0.012547 0.007153 0.038150
9.98475 7.30968 5.66170 0.004765 0.026768 -0.028983
6.98688 9.83595 2.02053 0.005300 0.079995 -0.065341
9.74045 10.12202 3.88728 0.000703 0.003313 0.026970
7.64865 6.81906 7.89858 0.002251 -0.017515 0.031525
7.64025 11.11954 11.31848 0.019058 -0.007798 -0.012491
10.27109 11.31640 12.86117 0.015888 -0.015596 0.079258
7.18937 12.13269 16.60583 -0.019497 -0.021778 0.014051
10.24596 13.17807 6.59028 -0.000809 0.000571 -0.010965
7.11924 15.88797 3.33410 0.009991 0.007369 -0.034911
9.99122 15.90325 4.69563 -0.001772 -0.010272 0.035067
7.47205 13.57400 8.61615 0.012123 0.023231 0.018257
10.23057 13.71826 14.77723 0.024742 0.029117 -0.012288
7.35860 16.05924 10.60786 -0.008685 -0.011213 -0.046683
9.58698 16.42098 13.01109 0.012755 -0.028330 0.049241
12.33983 1.14562 16.71711 -0.003071 -0.004005 0.015254
15.97033 1.30978 7.52810 -0.017107 -0.023956 0.003766
14.07268 3.23613 1.49078 -0.016488 0.014769 -0.010730
15.38313 2.97645 4.65465 0.008893 -0.015086 0.001975
12.91618 1.78752 8.96052 -0.006909 0.016664 0.014684
15.45760 0.14989 15.57453 0.023000 0.031259 0.030437
13.02840 3.84695 11.43464 -0.003983 -0.002127 -0.007173
15.90128 4.99215 12.26691 -0.000646 -0.022880 0.030626
13.26771 7.98170 16.96410 -0.018254 0.001112 0.038719
16.99936 5.49206 5.58120 -0.030952 -0.033862 -0.026909
12.13472 10.50394 1.54122 0.003763 -0.001764 -0.007938
16.79954 10.25361 5.16170 0.002754 0.002134 0.022673
15.29582 8.13039 14.39463 0.007636 -0.005291 -0.010784
12.36347 12.07995 11.09756 -0.033921 -0.024868 0.001468
14.92929 11.21429 12.94077 -0.001108 -0.013454 -0.006318
12.62976 13.50609 16.82969 -0.016765 0.002630 -0.005090
16.03551 13.01256 6.80294 0.002159 -0.021003 -0.032013
11.95300 16.17900 2.01845 -0.001917 0.007496 -0.022674
14.36055 13.35056 4.30979 -0.026967 -0.012728 0.018038
13.17701 13.18950 8.48750 -0.007758 -0.024901 0.047982
15.66451 13.21829 15.27832 -0.012114 -0.036148 -0.011586
13.64246 15.69403 10.68233 -0.001945 0.005337 -0.007754
16.18720 15.87096 12.73628 -0.010310 0.023395 0.023778
1.37086 0.56474 1.55318 0.008261 0.011437 0.022499
0.90635 3.39912 0.01691 0.015310 -0.011173 -0.000914
4.03600 5.40126 5.37727 -0.013129 0.004669 0.010966
3.22592 2.13043 7.87341 -0.001478 0.054349 -0.014724
5.82140 4.99335 10.58583 0.006049 0.099346 -0.005268
17.05164 9.06977 1.25810 -0.030725 0.012777 0.010059
2.78381 9.16988 2.49843 -0.021288 -0.074398 -0.006211
2.83326 7.52702 7.26819 -0.008643 0.052648 0.003207
17.14497 8.34846 9.18215 0.015454 0.012560 -0.012562
3.99424 11.49997 13.55681 -0.006444 0.015829 -0.006726
6.45178 10.07728 12.44559 0.022643 -0.029443 -0.004571
16.95269 8.46051 15.28140 0.025066 0.088967 -0.007670
1.45334 11.96992 1.55306 -0.005228 0.013985 0.012236
4.82207 14.73495 13.99968 -0.012635 0.008941 0.029846
3.14837 15.26068 11.36990 -0.015453 -0.077930 0.008608
3.04901 12.91895 16.24612 0.015079 -0.074392 0.007584
10.48915 5.73263 4.72063 0.010884 -0.005443 -0.009757
11.52741 4.93095 11.72949 -0.000821 0.064845 0.018173
8.57092 2.90401 15.59847 -0.005947 0.090509 -0.019417
10.16024 11.40607 5.56832 -0.002277 -0.013914 0.023533
5.82356 7.23613 7.39978 -0.006041 0.077899 0.019234
6.50789 6.71713 15.63969 0.050368 -0.067340 -0.016868
6.90113 12.20332 9.86585 -0.042973 -0.026636 -0.023609
8.82186 12.82201 15.55185 0.039030 -0.048051 0.000748
15.85334 1.43216 5.61771 -0.023395 -0.036015 -0.028046
15.29760 2.53382 2.74004 0.009603 -0.090362 -0.004235
14.67551 2.30975 8.42610 0.006946 0.077208 -0.024721
11.65984 2.00157 7.42509 0.007355 0.083779 0.001377
12.71579 0.12764 9.91334 -0.022569 -0.003865 -0.001757
15.40861 6.30548 13.67386 -0.002139 -0.011959 0.019192
13.58577 0.36966 15.54864 -0.040776 -0.055089 -0.041111
11.76733 6.95708 7.69328 0.009988 0.001454 0.017886
14.68837 9.35178 13.06310 -0.003912 0.005938 -0.020710
11.79419 11.87681 0.26421 -0.021627 0.001504 -0.017487
15.59878 14.20227 5.45398 -0.014381 0.057940 0.019573
12.64880 14.57373 1.28189 0.003064 -0.022829 0.034186
16.40599 14.31310 13.83437 0.021798 -0.024023 -0.021609
6.81280 4.14644 6.15353 0.061572 -0.012641 -0.001446
3.48253 2.10535 14.69216 -0.010384 0.043017 0.071400
3.44279 6.37016 15.41811 -0.010041 -0.051996 0.055978
4.72972 9.75415 15.72349 0.021665 -0.004700 0.049400
1.39199 15.73745 6.58162 0.019630 0.029346 -0.005946
7.10043 6.79447 3.86251 0.001701 0.000205 -0.024848
7.65871 10.42923 15.86929 -0.020013 -0.037958 0.005605
7.42187 15.77252 1.55261 -0.015755 -0.030975 -0.032457
15.57633 16.63872 8.07510 0.023165 -0.012522 -0.016961
13.07929 4.72723 1.85926 0.011146 0.026138 0.013893
15.91504 15.91985 16.82898 -0.021809 -0.020560 0.007486
13.35762 2.58827 12.77083 -0.006933 -0.022665 0.008342
0.56257 6.55788 4.23967 0.033311 0.052441 0.004257
15.20107 9.35124 4.88139 -0.009953 -0.067018 -0.035452
11.05812 13.40730 10.78129 -0.001312 0.027241 -0.031003
15.23974 12.95517 2.70618 0.042705 0.010151 -0.035733
12.85659 15.19211 12.29965 0.020541 -0.001037 0.061307
4.42659 11.89500 6.75041 0.005361 0.005690 0.020159
8.14623 8.16683 9.06424 -0.006256 0.051990 -0.031870
13.26004 16.93858 3.11024 -0.008212 0.059688 0.040849
13.76010 3.75675 5.12540 -0.038438 0.048578 -0.027612
11.41516 6.86934 15.36153 -0.052816 -0.019711 -0.013629
4.67350 2.61050 5.41662 0.004599 -0.007255 0.003166
5.78499 4.25048 3.44874 0.007489 -0.025610 -0.026624
0.36420 1.69549 8.04572 0.008251 0.016264 -0.025835
1.82164 0.51858 10.02890 0.011358 -0.009532 0.001517
4.78128 2.99809 12.35525 -0.003661 0.028796 -0.028905
1.53417 3.12675 9.99250 -0.005567 0.024657 0.012271
4.98902 5.58887 13.25842 0.014551 -0.007046 0.013110
2.99280 4.78683 11.55301 0.006669 0.035065 0.019081
16.33713 1.39216 16.31418 -0.024132 0.022216 -0.011825
16.82293 6.23413 0.09962 -0.026807 -0.039359 0.006649
4.33038 8.22832 4.90533 0.006020 0.014072 -0.004416
5.63828 9.64299 2.97730 -0.015895 0.012353 0.015193
0.96570 5.32405 6.79586 0.028279 -0.030072 0.015425
1.87822 5.66321 9.33511 0.018742 0.016154 0.025296
4.79851 8.24843 13.58797 -0.007365 -0.011488 -0.008264
0.09845 7.31408 8.19756 -0.013110 0.010300 0.009231
4.29436 14.58408 5.62050 -0.003363 -0.002768 -0.043218
1.66351 14.67902 0.95379 0.003640 0.020323 -0.010413
4.09152 0.13728 5.64801 -0.021698 -0.023126 -0.001513
5.63394 15.98008 3.85108 -0.031158 -0.001710 0.002897
3.02208 15.83055 3.38418 -0.003435 -0.007643 -0.020592
3.10075 14.02662 7.95952 0.009237 0.008011 0.023038
0.24579 13.40605 7.69818 0.013282 -0.006236 0.026725
1.13149 15.10751 9.47513 -0.007764 -0.021717 0.027015
4.58471 0.32189 12.77146 -0.006449 -0.000243 0.006247
5.93761 15.64504 11.31305 0.006615 -0.040179 0.001127
17.02640 13.09633 16.34813 0.002507 -0.013636 -0.000551
9.67230 2.87387 5.50533 -0.008443 0.001320 0.027599
8.39857 4.26852 3.34278 -0.011848 -0.027887 -0.019585
8.64852 1.33733 7.49294 0.004482 -0.017102 -0.003027
5.94346 1.22918 7.42747 -0.000666 -0.026217 -0.010958
7.25348 0.30433 9.61168 -0.014317 -0.006096 0.009215
10.19300 2.84967 13.23176 0.020259 -0.003497 -0.008805
7.22399 2.88875 9.17964 -0.012908 -0.000118 -0.007769
9.18487 5.36026 13.46396 -0.053039 0.102892 0.068824
8.75241 4.08814 11.06131 0.016152 -0.003004 0.019593
6.28790 1.78672 14.19431 0.026864 0.003864 0.008737
6.87857 5.64863 1.34987 -0.008409 -0.025137 -0.047787
9.84842 8.64922 4.68015 -0.007996 0.014716 -0.009638
7.03533 8.38124 1.17205 0.002295 -0.037102 -0.015272
10.92058 10.28650 2.69556 -0.009153 0.018635 0.009765
8.28913 10.04941 3.09543 0.000213 0.032804 0.008181
8.66689 6.94433 6.58514 -0.008811 -0.000835 -0.001424
7.88161 5.41115 8.76741 0.011512 0.004028 -0.008315
10.13981 9.99993 13.83259 -0.006212 -0.043022 -0.031754
10.87506 12.56494 13.72904 0.003057 -0.045577 -0.017243
11.34436 10.89679 11.66110 0.027967 -0.036491 -0.023624
8.82279 11.81732 12.25564 -0.010238 0.036079 -0.005417
8.85384 6.89132 0.05828 0.022276 -0.026162 -0.031484
6.87721 11.14299 1.08454 0.000686 -0.001642 0.029977
10.28749 14.54186 5.57387 0.003871 -0.001676 -0.019204
10.20487 0.20742 5.57438 0.009848 -0.010782 -0.013159
10.69868 15.94914 3.18613 -0.006957 -0.003628 -0.023325
8.31889 15.84920 4.36775 0.009928 -0.003305 0.009509
8.84059 13.30779 7.58821 -0.000062 -0.016025 -0.008611
6.02922 13.95919 7.74502 0.012614 0.022533 -0.002080
9.79684 15.01711 13.84027 -0.016424 0.031776 -0.048582
7.83863 14.85314 9.58505 0.019246 -0.014459 0.002700
9.35903 0.52139 14.14759 -0.012011 0.018255 0.028933
8.42057 16.28697 11.84455 -0.012487 0.006775 0.000567
5.80768 12.59619 15.63608 -0.000337 0.012156 0.001351
11.64792 0.18735 0.75781 -0.017982 0.010726 -0.007383
13.23777 2.27290 0.49152 0.022716 0.006074 -0.000559
16.61879 4.05895 4.87013 0.018480 0.010668 -0.012125
12.64208 3.02768 10.03629 0.001867 0.010971 -0.023056
0.21201 5.08449 11.39042 0.002565 0.033006 0.008864
14.53228 4.70752 11.34294 0.003136 0.022431 -0.020933
11.18700 1.79340 15.72764 0.007640 0.017227 0.000202
14.28856 7.41701 0.97863 0.002855 -0.007160 -0.008649
12.46694 9.21277 0.54407 0.002403 -0.028628 -0.008677
16.44751 11.61983 6.02852 0.003926 -0.005438 0.001633
0.42541 10.50650 3.71549 0.010486 -0.001103 -0.010249
15.61435 6.10396 6.23563 0.008395 0.012978 0.007221
11.22858 7.76332 6.64829 0.014746 0.018534 0.033460
15.28929 11.82466 14.44524 0.004354 0.009634 0.034545
16.28351 11.49808 12.01675 0.010615 0.012411 0.008691
13.67074 11.98722 12.14705 0.010121 0.024400 0.000234
14.13347 8.31355 15.60044 0.000129 0.007662 0.005323
12.20979 6.79694 16.55601 0.008964 -0.032286 -0.000969
14.59236 12.87669 7.66155 -0.017367 -0.010053 0.002317
11.74776 13.27341 7.50218 0.004812 -0.009442 0.003101
12.97798 11.92586 9.55045 0.011417 -0.028775 -0.036993
13.53453 14.53627 9.42637 0.007941 -0.025556 -0.018992
15.89013 17.00323 13.95627 0.001432 0.028213 -0.034061
0.49205 16.15743 11.96251 -0.001671 0.001891 0.012653
15.17024 15.92633 11.39943 0.010349 0.008231 0.001026
14.21469 13.45191 16.15611 0.003368 -0.001127 -0.002623
11.56935 14.11876 15.70836 0.020441 0.030852 0.024704
16.92921 4.77927 2.16699 -0.002561 -0.002394 0.027155
1.64789 0.97061 16.06732 0.005791 -0.028143 -0.004635
3.94227 10.69103 4.49775 -0.008111 0.036064 -0.005796
0.22096 7.96185 10.18898 -0.000543 -0.007116 -0.005270
1.76028 7.59430 17.04388 0.017163 0.000260 0.001140
16.11287 8.72472 9.16766 -0.005163 0.018801 0.011421
6.99594 0.79906 16.44645 -0.002458 -0.023749 -0.000317
5.94319 2.95573 16.45112 -0.000356 0.016670 -0.002615
10.72511 3.40908 3.34312 0.009706 -0.025885 -0.014904
8.36290 10.05860 10.58137 0.008951 -0.009452 0.005669
7.05556 13.29644 0.42216 0.005961 0.065040 0.003043
10.80133 16.77894 12.26624 0.012984 0.019317 -0.027003
15.38304 4.10788 0.47082 -0.008834 -0.012068 0.001223
16.12725 3.78561 13.11458 0.003749 -0.023776 -0.010233
0.61179 9.50280 6.01695 0.015852 -0.031045 -0.000133
13.34966 10.70861 2.37054 0.005956 0.011828 0.016442
12.16177 7.62281 8.47584 -0.006488 0.004930 -0.011640
12.59999 6.33914 7.31401 -0.012698 -0.010990 0.005290
13.17130 14.22950 4.11942 -0.004218 0.013401 0.000530
0.56202 15.45805 3.10278 -0.008067 -0.017713 0.013818
13.81261 12.10276 4.91374 -0.000326 -0.018428 0.002862
0.91595 1.01077 2.45959 -0.000787 0.025198 -0.004936
1.87328 3.62572 0.50419 0.018250 0.014884 0.006774
3.26861 4.93900 6.01904 -0.002324 -0.031473 -0.005832
2.80889 2.98863 7.30509 0.019084 -0.012401 0.013896
6.00931 6.07788 10.70576 -0.010699 -0.007550 -0.009619
16.24464 9.73414 0.90009 0.010854 0.014441 0.013900
2.42285 8.13079 2.62358 0.024442 0.015737 0.000171
2.24902 8.25608 6.67291 0.017037 0.005963 0.011075
2.92135 11.29494 13.72157 -0.014504 -0.012616 -0.002333
5.81956 9.56716 11.68144 0.008262 0.004526 0.017100
0.60914 8.13856 14.59652 -0.006731 -0.006895 0.003440
0.85771 12.52907 2.29813 0.007774 0.016970 -0.019908
5.89575 14.81352 14.26117 0.001197 0.012726 0.002427
2.72207 14.39032 11.90507 0.012228 -0.020214 -0.016012
3.10694 11.81825 16.39564 -0.008087 0.033657 -0.019090
10.75636 6.07254 3.69925 0.006219 0.026752 0.001255
11.32326 5.46424 10.78351 0.004667 0.020241 -0.003917
8.47193 3.88930 15.09176 0.009389 -0.004912 0.020194
11.21116 11.06866 5.67653 -0.012183 -0.013033 -0.010641
5.87622 8.34238 7.51130 -0.005480 -0.031511 -0.008820
6.82818 5.66210 15.49433 -0.017821 0.020462 0.003360
6.43793 11.40247 9.25374 -0.000279 -0.020528 0.018710
9.40358 11.88590 15.66548 -0.035613 0.027552 0.008171
16.82375 1.08753 5.21531 0.004430 -0.012070 -0.002172
15.22213 1.43871 2.67569 0.003573 0.022262 0.004754
14.58346 3.33643 8.03333 -0.001916 0.006668 0.017659
12.34922 1.80231 6.57952 -0.007007 -0.011689 -0.003724
11.97386 16.63997 9.30291 0.003115 -0.019772 0.010788
15.92513 5.80407 14.51929 -0.004010 -0.020749 -0.009091
13.37154 0.90508 14.60766 0.003118 0.010561 0.006736
13.59737 9.16726 13.06645 -0.016552 -0.014891 -0.001803
11.59127 11.30161 16.49152 -0.007280 -0.023458 0.010349
15.15956 15.11603 5.87389 0.005728 0.024695 -0.017819
12.41195 13.81851 2.05281 0.012274 -0.015854 -0.020305
16.70220 13.49116 13.15440 -0.005660 -0.012273 0.024698
2.37775 1.03638 1.51304 -0.006042 0.016364 -0.002115
1.05392 3.62803 16.09445 -0.002972 0.018454 -0.003703
3.53145 5.59545 4.41623 -0.011505 0.005980 -0.012676
3.93321 2.60131 8.58694 -0.013917 0.005456 0.001400
5.23654 4.91583 9.64865 0.005230 -0.003005 -0.007760
16.57316 8.48913 2.06777 0.003360 -0.016671 -0.014201
3.27667 9.17066 1.50617 0.002914 0.000117 -0.007596
3.21577 8.11155 8.12458 -0.003986 0.019224 0.001516
4.09063 11.85818 12.51885 -0.001979 0.016474 -0.008591
7.18036 9.28048 12.70379 -0.023443 0.014006 -0.002548
17.04753 9.56180 15.35976 -0.002180 -0.015765 -0.005595
2.49802 12.16407 1.87366 0.001928 0.012446 -0.000833
4.32923 15.40328 14.73704 0.003855 0.015957 -0.026961
3.59234 14.82787 10.45487 -0.007497 -0.015358 -0.006514
3.69708 13.29455 17.06692 -0.010805 0.006563 -0.006323
11.46668 5.48822 5.17952 0.010248 -0.016456 -0.003963
11.79795 5.71771 12.45764 -0.012662 0.007672 -0.017962
8.90994 3.08329 16.63160 0.002364 0.012708 0.020933
9.62376 10.80273 6.32683 0.012088 -0.017637 -0.024985
5.29351 6.93713 8.32885 0.006871 -0.011394 0.001783
7.29862 7.26798 15.09147 -0.016459 0.003110 0.002456
6.03332 12.75768 10.27922 0.009952 0.014580 -0.013038
8.29181 12.63753 14.58971 0.005013 0.012149 0.011794
15.12527 0.64742 5.33702 0.011796 -0.024243 0.013250
16.31496 2.76297 2.37769 0.004219 0.002926 0.007585
15.12497 2.45450 9.42932 -0.003152 0.004507 -0.001431
11.59928 3.11102 7.43427 0.007274 -0.036357 0.000855
12.11680 0.48249 10.77565 -0.010054 0.021012 0.000317
14.36064 5.94626 13.76573 0.001915 -0.009879 -0.001447
13.21974 16.40504 15.35228 0.018897 0.011033 0.000161
15.04007 8.97630 12.08553 -0.003907 -0.028018 -0.007416
10.81316 12.31903 0.53333 -0.007826 0.021269 -0.002709
16.47910 14.48542 4.85874 0.008983 0.018139 -0.003292
13.72191 14.77210 1.45876 0.010739 0.007212 0.006312
0.21609 14.62662 14.29079 0.005813 0.012537 -0.000531
6.49507 4.17466 7.20154 -0.002002 0.001350 -0.002864
7.38642 3.22211 6.01666 -0.024814 0.011568 0.003485
7.49902 4.98175 5.98677 -0.011005 0.000564 0.006662
3.58022 3.11756 15.11182 -0.009384 -0.006992 -0.005840
2.49294 2.01484 14.22212 0.006424 -0.002996 0.001044
3.53734 1.38923 15.52226 -0.001838 -0.006653 -0.008165
3.34842 7.01618 16.29756 -0.002239 0.010821 -0.012946
2.51639 6.41882 14.82745 0.005829 0.007062 -0.004645
3.56764 5.33765 15.78395 -0.014863 0.015806 -0.010001
5.17055 8.86455 16.18782 -0.011160 0.006974 -0.014189
4.92507 10.61124 16.36918 -0.004108 -0.001461 -0.007466
3.63503 9.58831 15.68215 0.004944 -0.002897 -0.001667
0.39292 16.13528 6.39523 0.002770 0.013521 -0.003516
2.07584 16.57634 6.75007 -0.012030 0.012192 -0.011202
1.70483 15.21570 5.66429 -0.002007 -0.008622 0.008904
6.23480 7.38740 3.55493 0.000753 0.020602 0.005818
7.08686 6.70307 4.94988 0.000114 0.003144 0.010001
7.99136 7.37040 3.58070 0.001675 0.023354 0.006220
6.97196 9.63450 16.14899 0.010861 -0.016234 -0.003608
7.77742 10.45480 14.77939 0.003213 -0.008747 -0.006414
8.63941 10.14504 16.28073 0.010403 -0.020885 0.001559
7.23930 14.71454 1.21009 0.006719 0.012360 0.014561
6.72933 16.41827 0.99371 0.011461 0.009720 0.010489
8.46224 16.03535 1.32227 -0.001179 0.009735 -0.000286
16.19262 15.83429 7.67809 -0.004614 -0.027819 0.008295
15.68659 16.60985 9.16863 0.000116 -0.011188 0.013563
14.52675 16.41411 7.83848 -0.008366 -0.018635 0.000747
12.24444 4.38760 2.49484 -0.007912 -0.006485 0.005694
13.64142 5.50857 2.38359 -0.015510 0.023015 0.000168
12.65309 5.15121 0.93717 -0.004314 0.013424 0.006579
16.97540 15.64690 16.79305 0.003797 -0.009830 0.003896
15.30296 15.01927 16.85385 0.013314 -0.012713 0.016054
15.74971 16.42693 0.64522 0.001010 0.006024 -0.005708
14.28244 2.02583 12.57779 0.000151 -0.019161 0.004389
13.45545 3.07849 13.75149 0.001130 0.006786 -0.001574
12.50306 1.90130 12.82509 0.011385 -0.015677 0.003923
0.94156 7.50506 4.64774 -0.001805 0.013616 -0.019491
1.39580 6.04806 3.73523 -0.005361 -0.007928 0.004069
16.94604 6.78960 3.48768 0.000300 0.008418 -0.002070
14.57998 9.86196 4.13085 0.007530 0.011286 0.005968
15.37171 8.32282 4.53468 -0.021184 -0.001760 0.008591
14.62108 9.29417 5.81467 0.002466 0.000727 -0.000177
11.36297 14.31023 10.25281 -0.015002 0.018779 0.005468
10.39673 12.85086 10.09538 0.002870 -0.002307 0.003637
10.44855 13.69108 11.64109 -0.003212 0.017323 -0.005237
15.70019 13.85281 2.26622 -0.014271 -0.004013 0.012473
16.04870 12.24698 2.93430 -0.018953 -0.002593 -0.004994
14.59670 12.48869 1.95152 0.003556 -0.008704 0.004348
13.41767 14.34150 12.71223 -0.014682 -0.000978 -0.002223
13.03241 16.05056 12.96759 -0.001833 0.002388 -0.016993
11.80026 14.95660 12.34404 0.009184 -0.002064 0.001812
3.47364 11.59624 6.29850 -0.005308 -0.019819 -0.004060
5.24745 11.54336 6.11369 0.007498 -0.020923 -0.006010
4.50628 11.40051 7.73060 0.000603 -0.043264 0.005363
9.17672 8.02034 9.41933 -0.000151 -0.001396 0.003465
8.09415 9.15166 8.57901 0.003607 0.018163 0.023755
7.49511 8.18427 9.94880 -0.003205 0.002840 0.005858
13.36026 16.35997 4.03814 0.001089 -0.007074 -0.011402
14.23775 16.94027 2.61140 -0.006915 -0.005055 -0.004940
12.98366 0.90420 3.38070 0.016151 -0.005585 -0.004239
13.68411 3.93201 6.20431 0.000869 0.002265 0.000270
13.68349 4.73753 4.63401 -0.005411 -0.009885 0.021217
12.90104 3.14872 4.80523 -0.000128 -0.007566 0.006517
15.82423 6.65431 7.02395 -0.004481 0.008385 0.010830
11.00809 6.29955 8.15176 0.010007 -0.009824 -0.003230
0.67840 9.18246 8.95089 -0.013828 0.014507 0.011198
16.11966 11.80353 11.11005 0.004603 0.009478 -0.024923
10.12469 9.12600 13.40820 -0.004323 -0.011975 0.019405
9.13202 6.40377 16.41339 0.005567 0.005818 0.011242
15.03320 6.88613 0.63678 0.023683 -0.010559 0.002330
10.67113 7.67745 15.43810 0.022414 0.003638 -0.001672
12.04897 7.05136 14.47733 -0.002080 0.004046 0.002558
10.89124 5.91621 15.20627 0.006036 -0.006078 -0.005966
-----------------------------------------------------------------------------------
total drift: 0.087978 -0.065467 0.061250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7822985568 eV
energy without entropy= -2279.8060627703 energy(sigma->0) = -2279.79021996
d Force = 0.8008077E-02[-0.777E-04, 0.161E-01] d Energy = 0.7933838E-02 0.742E-04
d Force =-0.1892216E+02[-0.190E+02,-0.189E+02] d Ewald =-0.1892218E+02 0.269E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.5594648E-02 (-0.2254946E+00)
number of electron 1204.0000462 magnetization
augmentation part 54.0589353 magnetization
free energy = -0.227978790113E+04 energy without entropy= -0.227981169931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3598560E-02 (-0.5000992E-02)
number of electron 1204.0000462 magnetization
augmentation part 54.0633528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
0.9152
free energy = -0.227979149969E+04 energy without entropy= -0.227981537916E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7176004E-03 (-0.1549263E-03)
number of electron 1204.0000462 magnetization
augmentation part 54.0625125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
1.0550 1.7347
free energy = -0.227979078209E+04 energy without entropy= -0.227981465299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2272363E-03 (-0.1264374E-03)
number of electron 1204.0000462 magnetization
augmentation part 54.0608943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
1.8962 0.9512 0.9512
free energy = -0.227979055485E+04 energy without entropy= -0.227981442546E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1135893E-04 (-0.3178746E-04)
number of electron 1204.0000462 magnetization
augmentation part 54.0613358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.1041 1.0078 1.0078 0.7512
free energy = -0.227979056621E+04 energy without entropy= -0.227981444553E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3552384E-05 (-0.7563009E-05)
number of electron 1204.0000462 magnetization
augmentation part 54.0613358 magnetization
free energy = -0.227979056266E+04 energy without entropy= -0.227981444558E+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 -89.4600 2 -89.9331 3 -90.2622 4 -88.6301 5 -89.6069
6 -88.8596 7 -89.9730 8 -89.2179 9 -89.2108 10 -88.7920
11 -89.0099 12 -88.8258 13 -89.3747 14 -88.6895 15 -88.5376
16 -89.8336 17 -89.8728 18 -90.0991 19 -90.9643 20 -89.5684
21 -88.6161 22 -89.4377 23 -88.9617 24 -88.1613 25 -90.0839
26 -89.0125 27 -89.2496 28 -90.0177 29 -89.0584 30 -89.1326
31 -87.6523 32 -89.1013 33 -89.2911 34 -89.1197 35 -89.9736
36 -88.8046 37 -88.5032 38 -89.2533 39 -87.9307 40 -90.6112
41 -91.3388 42 -90.9100 43 -90.0717 44 -88.9444 45 -89.8168
46 -89.1414 47 -90.0795 48 -88.5118 49 -90.4544 50 -89.1067
51 -88.8446 52 -89.2859 53 -88.5300 54 -89.3332 55 -89.4245
56 -89.2408 57 -89.1970 58 -88.9355 59 -88.9961 60 -89.3714
61 -89.4293 62 -89.4333 63 -89.6747 64 -89.7387 65 -88.0469
66 -90.3768 67 -90.1724 68 -89.2575 69 -89.7831 70 -54.0070
71 -54.2132 72 -52.8021 73 -53.4024 74 -52.8314 75 -53.2842
76 -53.0500 77 -53.0382 78 -54.7245 79 -52.6933 80 -52.9287
81 -53.3319 82 -53.1931 83 -52.8633 84 -52.8020 85 -53.0622
86 -53.1589 87 -52.2238 88 -52.4456 89 -53.6242 90 -53.0618
91 -52.7771 92 -53.3387 93 -51.8518 94 -53.3400 95 -54.1694
96 -52.8335 97 -53.3913 98 -53.0658 99 -53.3262 100 -53.2365
101 -54.3674 102 -53.0968 103 -53.0449 104 -53.1117 105 -53.3254
106 -53.3050 107 -52.5456 108 -52.8574 109 -52.6941 110 -52.4998
111 -53.1035 112 -52.3818 113 -51.5538 114 -54.4908 115 -52.7991
116 -53.7019 117 -53.1534 118 -52.6314 119 -53.3258 120 -52.8418
121 -52.7637 122 -53.1319 123 -52.6167 124 -53.0804 125 -52.5956
126 -53.5740 127 -53.3634 128 -54.0429 129 -75.2732 130 -75.0148
131 -75.2833 132 -75.4047 133 -75.0429 134 -75.3475 135 -74.8879
136 -75.2094 137 -75.6784 138 -76.4934 139 -75.1479 140 -74.9062
141 -75.5432 142 -75.5290 143 -74.5983 144 -75.6511 145 -75.9397
146 -75.6307 147 -75.9407 148 -77.2532 149 -76.0745 150 -75.5182
151 -75.4978 152 -75.2975 153 -75.1011 154 -75.1887 155 -75.5251
156 -75.5190 157 -75.2605 158 -75.6151 159 -75.5576 160 -75.4029
161 -74.3628 162 -75.1356 163 -71.5176 164 -74.4236 165 -74.9689
166 -74.9588 167 -75.3029 168 -74.8080 169 -75.3794 170 -74.9936
171 -75.2267 172 -74.8671 173 -75.2238 174 -74.8933 175 -75.1264
176 -75.0947 177 -74.6404 178 -73.4903 179 -76.0325 180 -75.9773
181 -76.0823 182 -77.2343 183 -75.6225 184 -75.5119 185 -75.1553
186 -75.3678 187 -75.0480 188 -75.3603 189 -74.1519 190 -75.8085
191 -76.4734 192 -75.6954 193 -74.8641 194 -75.4820 195 -75.0076
196 -75.3831 197 -75.4448 198 -75.3826 199 -75.4682 200 -75.3373
201 -75.2474 202 -75.0949 203 -75.4502 204 -75.3887 205 -75.4146
206 -75.3342 207 -75.1418 208 -75.6028 209 -75.5682 210 -75.3505
211 -75.3941 212 -75.4892 213 -75.3437 214 -75.3113 215 -75.5056
216 -75.1453 217 -36.7545 218 -35.7990 219 -35.1237 220 -36.9470
221 -35.7394 222 -37.0420 223 -35.1270 224 -35.0191 225 -35.4259
226 -34.8838 227 -33.9651 228 -35.2635 229 -37.6243 230 -35.1992
231 -35.4039 232 -35.3960 233 -36.6304 234 -36.6161 235 -35.5831
236 -35.9823 237 -35.3880 238 -37.6450 239 -37.9670 240 -36.9056
241 -37.1765 242 -36.7151 243 -37.0628 244 -37.0060 245 -37.0143
246 -36.5616 247 -36.7728 248 -37.1952 249 -37.0696 250 -36.5484
251 -36.8800 252 -36.8987 253 -37.0670 254 -36.1727 255 -36.1223
256 -36.8526 257 -36.9917 258 -36.4496 259 -37.1117 260 -36.0679
261 -37.3127 262 -38.0733 263 -36.8469 264 -37.2205 265 -36.9650
266 -37.0934 267 -37.1324 268 -36.9892 269 -36.8108 270 -37.1969
271 -37.2821 272 -36.9269 273 -37.7215 274 -37.9199 275 -36.9479
276 -37.1791 277 -36.8092 278 -37.2026 279 -36.9265 280 -37.0317
281 -36.4834 282 -36.5879 283 -37.2271 284 -37.0604 285 -36.7281
286 -36.7905 287 -36.7973 288 -37.0927 289 -36.1576 290 -36.5903
291 -36.8708 292 -36.9786 293 -36.3411 294 -37.0347 295 -36.0835
296 -37.3820 297 -38.2044 298 -36.8769 299 -37.1079 300 -36.9004
301 -37.1056 302 -37.2550 303 -36.9938 304 -36.9772 305 -37.1410
306 -37.3857 307 -37.1384 308 -36.5408 309 -36.5325 310 -36.6455
311 -36.7672 312 -36.6901 313 -36.7826 314 -36.5721 315 -36.5788
316 -36.6445 317 -36.3027 318 -36.1653 319 -36.4682 320 -37.0237
321 -36.9386 322 -37.1100 323 -36.3076 324 -36.4108 325 -36.3798
326 -35.5238 327 -35.5011 328 -35.4896 329 -37.6493 330 -38.0299
331 -37.9884 332 -36.8335 333 -36.6792 334 -36.7976 335 -37.5322
336 -37.4085 337 -37.1453 338 -37.1056 339 -37.1190 340 -37.2740
341 -36.4718 342 -36.5607 343 -36.4365 344 -37.1475 345 -37.1873
346 -37.2188 347 -36.6233 348 -36.6588 349 -36.5940 350 -36.6692
351 -36.5680 352 -36.5128 353 -36.9837 354 -36.9199 355 -36.8885
356 -36.5104 357 -36.6099 358 -36.4555 359 -36.8108 360 -36.8295
361 -36.9745 362 -36.3960 363 -36.5050 364 -36.4704 365 -37.3702
366 -37.5694 367 -37.5164 368 -37.1056 369 -37.1883 370 -37.2968
371 -39.1816 372 -36.6760 373 -36.9844 374 -39.7262 375 -39.5448
376 -38.9348 377 -39.7164 378 -36.3100 379 -36.4616 380 -36.1891
E-fermi : 0.8017 XC(G=0): -7.2180 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6301 2.00000
2 -21.1952 2.00000
3 -20.6403 2.00000
4 -20.5090 2.00000
5 -20.4875 2.00000
6 -20.3954 2.00000
7 -20.3195 2.00000
8 -20.2625 2.00000
9 -20.2345 2.00000
10 -20.2048 2.00000
11 -20.1803 2.00000
12 -20.1458 2.00000
13 -20.1261 2.00000
14 -20.0889 2.00000
15 -20.0791 2.00000
16 -20.0631 2.00000
17 -20.0060 2.00000
18 -19.9083 2.00000
19 -19.8614 2.00000
20 -19.8187 2.00000
21 -19.7904 2.00000
22 -19.7653 2.00000
23 -19.7297 2.00000
24 -19.7100 2.00000
25 -19.6850 2.00000
26 -19.6635 2.00000
27 -19.6365 2.00000
28 -19.6254 2.00000
29 -19.6065 2.00000
30 -19.6003 2.00000
31 -19.5688 2.00000
32 -19.5473 2.00000
33 -19.5004 2.00000
34 -19.4653 2.00000
35 -19.4538 2.00000
36 -19.4302 2.00000
37 -19.4071 2.00000
38 -19.3859 2.00000
39 -19.3394 2.00000
40 -19.3216 2.00000
41 -19.2931 2.00000
42 -19.2848 2.00000
43 -19.2694 2.00000
44 -19.2670 2.00000
45 -19.2158 2.00000
46 -19.2116 2.00000
47 -19.1776 2.00000
48 -19.1678 2.00000
49 -19.1648 2.00000
50 -19.1313 2.00000
51 -19.1166 2.00000
52 -19.1067 2.00000
53 -19.0980 2.00000
54 -19.0740 2.00000
55 -19.0486 2.00000
56 -19.0358 2.00000
57 -19.0148 2.00000
58 -19.0072 2.00000
59 -18.9909 2.00000
60 -18.9666 2.00000
61 -18.9493 2.00000
62 -18.9303 2.00000
63 -18.9280 2.00000
64 -18.9218 2.00000
65 -18.8873 2.00000
66 -18.8483 2.00000
67 -18.8426 2.00000
68 -18.8414 2.00000
69 -18.8314 2.00000
70 -18.7833 2.00000
71 -18.7751 2.00000
72 -18.7615 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
19.119 26.679 0.002 0.011 -0.014 0.003 0.021 -0.027
26.679 37.233 0.002 0.016 -0.020 0.004 0.030 -0.037
0.002 0.002 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
-0.014 -0.020 0.002 0.000 4.276 0.003 0.001 7.975
0.003 0.004 7.968 0.001 0.003 14.869 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.510 -3.341 0.168 -0.985 -1.028 -0.068 0.387 0.443
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0.168 -0.134 3.318 0.092 -0.276 -0.848 -0.017 0.063
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0.387 -0.209 -0.017 -0.944 -0.294 0.002 0.260 0.124
0.443 -0.325 0.063 -0.298 -1.328 -0.013 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 1014.70409 1014.70409 1014.70409
Ewald -5265.34279 -8348.62887 -4972.09213 653.90569 -1720.65753 961.46694
Hartree 12949.95078 10474.43911 12483.58224 419.58927 -1724.53671 466.75448
E(xc) -4968.60311 -4970.47862 -4967.37414 1.46685 0.60592 1.38023
Local -22642.99334-17133.05320-22389.69618 -1039.53895 3498.07517 -1352.94155
n-local -575.56412 -581.31423 -538.67977 -12.35890 -3.81918 6.95259
augment 254.40901 257.00436 245.52297 0.64064 -2.26522 -5.09819
Kinetic 19039.43735 19143.44893 18900.61155 -20.19003 -37.52846 -105.24547
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -194.0021420 -143.8784486 -223.4213631 3.5145694 9.8740020 -26.7309697
in kB -61.9300818 -45.9294109 -71.3213944 1.1219338 3.1520154 -8.5331591
external PRESSURE = -59.7269624 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.917E+01 0.209E+02 -.227E+02 -.124E+02 -.256E+02 0.230E+02 0.324E+01 0.464E+01 -.232E+00 -.520E-03 -.369E-03 0.219E-03
-.397E+01 -.183E+02 -.577E+02 0.322E+01 0.206E+02 0.623E+02 0.756E+00 -.234E+01 -.461E+01 -.284E-03 -.881E-04 0.369E-03
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0.212E+02 0.211E+02 -.543E+01 -.255E+02 -.245E+02 0.570E+01 0.432E+01 0.334E+01 -.264E+00 -.788E-03 -.617E-04 -.277E-03
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0.286E+02 -.111E+02 0.393E+02 -.323E+02 0.123E+02 -.430E+02 0.375E+01 -.114E+01 0.368E+01 -.233E-03 0.305E-03 0.190E-03
0.361E+02 -.926E+01 0.252E+02 -.392E+02 0.117E+02 -.289E+02 0.311E+01 -.248E+01 0.367E+01 -.244E-03 -.270E-03 -.255E-03
0.901E+01 0.401E+02 0.130E+02 -.828E+01 -.453E+02 -.147E+02 -.755E+00 0.515E+01 0.167E+01 -.395E-04 -.103E-04 -.486E-04
0.361E+02 0.970E+01 -.464E+02 -.389E+02 -.100E+02 0.509E+02 0.290E+01 0.291E+00 -.454E+01 -.522E-04 -.313E-03 -.388E-03
0.853E+01 -.406E+02 0.303E+02 -.706E+01 0.453E+02 -.330E+02 -.148E+01 -.467E+01 0.270E+01 -.494E-03 0.432E-03 0.187E-03
0.397E+02 0.333E+02 0.436E+02 -.430E+02 -.359E+02 -.469E+02 0.330E+01 0.261E+01 0.332E+01 -.371E-03 0.231E-03 0.183E-03
0.339E+02 -.169E+02 -.136E+02 -.371E+02 0.183E+02 0.180E+02 0.320E+01 -.147E+01 -.440E+01 -.424E-03 0.419E-03 0.709E-03
-.251E+02 -.359E+02 0.105E+02 0.274E+02 0.402E+02 -.127E+02 -.228E+01 -.435E+01 0.219E+01 -.168E-03 -.392E-03 0.783E-04
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0.180E+02 0.288E+02 0.212E+02 -.212E+02 -.311E+02 -.249E+02 0.318E+01 0.238E+01 0.378E+01 -.321E-03 -.347E-03 -.592E-04
-.271E+02 0.289E+02 -.256E+02 0.298E+02 -.331E+02 0.277E+02 -.270E+01 0.427E+01 -.208E+01 -.982E-03 0.278E-06 0.352E-03
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0.341E+02 -.372E+01 -.294E+01 -.397E+02 0.246E+01 0.321E+01 0.561E+01 0.127E+01 -.265E+00 -.867E-03 0.109E-03 0.542E-03
0.427E+02 0.298E+02 0.159E+02 -.475E+02 -.314E+02 -.182E+02 0.475E+01 0.155E+01 0.228E+01 -.373E-03 -.303E-03 -.917E-05
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0.587E+01 0.471E+02 -.483E+02 -.551E+01 -.496E+02 0.530E+02 -.352E+00 0.247E+01 -.473E+01 0.593E-05 -.453E-04 0.347E-04
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0.365E+01 -.532E+02 0.143E+02 -.385E+01 0.582E+02 -.166E+02 0.198E+00 -.487E+01 0.233E+01 -.104E-03 0.195E-04 0.103E-04
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0.895E+01 -.455E+02 -.188E+02 -.103E+02 0.505E+02 0.201E+02 0.139E+01 -.502E+01 -.136E+01 0.110E-03 0.168E-03 0.302E-03
0.106E+02 -.222E+02 -.428E+02 -.110E+02 0.231E+02 0.482E+02 0.377E+00 -.937E+00 -.540E+01 -.367E-03 0.222E-03 0.397E-03
0.995E+01 -.533E+02 0.197E+02 -.104E+02 0.583E+02 -.221E+02 0.391E+00 -.492E+01 0.233E+01 -.141E-03 0.171E-03 0.310E-03
0.342E+02 0.184E+02 0.168E+02 -.384E+02 -.213E+02 -.184E+02 0.424E+01 0.292E+01 0.151E+01 -.248E-03 0.380E-03 0.347E-03
0.231E+02 -.576E+02 -.647E+02 -.216E+02 0.620E+02 0.712E+02 -.149E+01 -.446E+01 -.640E+01 -.481E-03 -.296E-03 -.776E-03
0.798E+01 0.236E+02 -.405E+02 -.117E+02 -.269E+02 0.429E+02 0.378E+01 0.332E+01 -.238E+01 -.521E-04 -.767E-03 0.510E-03
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0.223E+01 0.102E+03 0.411E+02 -.238E+01 -.110E+03 -.445E+02 0.144E+00 0.762E+01 0.340E+01 0.360E-03 0.167E-03 0.189E-03
-.291E+02 0.483E+02 0.639E+02 0.317E+02 -.524E+02 -.707E+02 -.260E+01 0.409E+01 0.675E+01 0.753E-03 0.182E-03 -.849E-03
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0.369E+02 -.317E+02 0.119E+02 -.408E+02 0.358E+02 -.115E+02 0.387E+01 -.415E+01 -.383E+00 0.179E-03 0.654E-03 -.103E-02
-.207E+02 -.288E+01 0.598E+02 0.238E+02 0.377E+01 -.642E+02 -.310E+01 -.900E+00 0.445E+01 -.240E-03 0.341E-04 -.104E-02
0.187E+02 0.428E+02 0.100E+02 -.216E+02 -.478E+02 -.110E+02 0.283E+01 0.499E+01 0.104E+01 0.885E-04 -.206E-03 -.127E-02
-----------------------------------------------------------------------------------------------
-.199E+02 0.138E+02 0.246E+02 0.746E-12 -.123E-11 0.421E-12 0.200E+02 -.139E+02 -.245E+02 0.344E-03 0.102E-01 -.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68562 1.46875 17.06852 0.002353 0.020141 -0.000989
4.51083 1.46598 6.59562 -0.004821 -0.036395 -0.040667
16.87310 4.69590 0.68994 0.010558 -0.014280 0.010945
5.33687 4.10234 5.05440 0.022512 -0.014454 -0.003548
1.70101 1.80307 9.00120 -0.024738 0.017562 0.036782
4.82154 1.78822 13.46078 -0.000321 0.018368 0.001679
1.63862 4.64589 10.61494 0.016560 0.028974 0.003204
4.62601 4.59472 11.98967 -0.001850 0.051171 0.023659
0.30554 7.84567 17.00451 -0.018175 0.001467 0.012623
4.34641 7.09387 6.15279 -0.006197 0.027799 -0.019535
1.16400 10.18062 2.23130 0.007847 -0.006587 -0.013185
4.20751 9.44299 3.76009 0.003427 0.010502 0.005104
1.48107 6.40967 7.93522 -0.013679 0.014297 0.021675
4.95687 6.80243 14.42895 -0.019147 -0.004772 -0.006959
5.08587 9.93182 13.85954 -0.006606 -0.016857 0.016183
1.38333 13.18418 0.04890 -0.001013 0.005967 0.007957
4.49313 13.71020 7.05678 -0.002305 -0.001618 -0.023465
1.69035 15.80290 2.19789 -0.003713 -0.000753 -0.003714
4.13556 15.90251 4.64810 -0.015661 -0.012637 -0.016013
1.47631 14.51883 7.97944 -0.007592 0.024611 0.007070
4.43210 12.95992 14.78831 0.026683 -0.006261 0.025332
1.60978 16.10081 10.72707 -0.009520 -0.036588 0.019237
4.64735 15.78153 12.37451 -0.011900 -0.025856 -0.001756
6.90907 2.09291 15.69539 -0.001663 -0.000821 0.037019
9.98418 1.58796 6.54515 0.005602 -0.013954 -0.025706
7.06056 5.20275 2.94441 -0.012065 0.014452 -0.017853
9.74689 4.03636 4.27885 -0.008087 -0.012655 -0.005613
7.27059 1.44562 8.42975 -0.000646 -0.040766 -0.007765
9.88186 2.02910 14.62155 -0.028654 -0.033804 0.034786
7.52227 4.31474 10.00047 -0.038052 0.010627 -0.062724
9.80608 4.35259 12.43630 0.056686 -0.078139 -0.041048
7.22394 6.96034 0.32614 0.024318 -0.003657 0.027374
9.98496 7.31016 5.66136 0.009124 0.032533 0.002152
6.98702 9.83876 2.01947 -0.009291 -0.022494 -0.015473
9.74066 10.12343 3.88829 -0.021311 0.002794 0.004869
7.64842 6.81812 7.89924 0.008961 0.044073 0.012208
7.64075 11.11925 11.31782 0.024544 -0.000094 0.000848
10.27175 11.31512 12.86303 -0.025791 -0.013634 0.009832
7.18841 12.13255 16.60606 0.002901 -0.006845 0.028400
10.24589 13.17724 6.59041 0.010362 0.015122 -0.011960
7.11947 15.88846 3.33327 -0.020862 0.006137 -0.019563
9.99081 15.90296 4.69604 0.018007 -0.013784 -0.009273
7.47247 13.57446 8.61615 0.002862 -0.012728 0.006370
10.23221 13.72011 14.77726 -0.007406 -0.026110 -0.012867
7.35823 16.05901 10.60698 -0.000623 -0.034352 -0.000370
9.58735 16.42095 13.01170 -0.002065 0.003523 -0.002710
12.33947 1.14586 16.71683 0.014055 -0.014210 0.018527
15.97006 1.30962 7.52791 -0.023299 -0.019234 0.002449
14.07267 3.23661 1.49051 0.005959 0.019742 0.016734
15.38295 2.97561 4.65419 -0.006965 -0.007603 0.002600
12.91591 1.78827 8.96059 0.007805 0.005528 -0.006754
15.45804 0.15173 15.57532 -0.000537 -0.015640 0.004829
13.02791 3.84791 11.43467 0.016321 -0.028040 -0.014824
15.90097 4.99145 12.26778 0.022486 -0.013597 0.019259
13.26712 7.98067 16.96488 0.008063 -0.002572 0.005090
16.99833 5.49086 5.58031 0.027844 0.031246 0.013512
12.13487 10.50414 1.54164 -0.007371 -0.006947 -0.018249
16.80010 10.25283 5.16219 -0.009231 -0.020762 -0.010854
15.29611 8.13042 14.39445 0.005422 0.004873 0.006159
12.36246 12.07847 11.09770 -0.011445 -0.004779 -0.035724
14.92918 11.21402 12.94001 0.013889 0.010263 0.020627
12.62945 13.50652 16.82954 0.006149 -0.010808 0.011056
16.03526 13.01212 6.80237 -0.014421 0.011091 -0.010914
11.95270 16.17940 2.01782 0.011428 0.013912 0.010021
14.35965 13.35019 4.31046 -0.002369 -0.002209 -0.008985
13.17663 13.18800 8.48863 0.001394 -0.011668 0.018373
15.66419 13.21726 15.27838 0.005928 -0.006092 -0.005929
13.64247 15.69455 10.68241 0.004451 -0.027871 0.007258
16.18678 15.87232 12.73680 0.008576 -0.005751 0.021324
1.37112 0.56546 1.55410 0.001551 0.002809 0.010484
0.90743 3.39899 0.01681 0.007261 -0.001965 0.002364
4.03502 5.40127 5.37752 -0.006495 -0.003624 -0.009034
3.22590 2.13219 7.87280 0.013214 0.004153 0.018446
5.82146 4.99752 10.58564 -0.003885 -0.036724 -0.022602
17.05041 9.07048 1.25866 -0.000877 -0.011252 -0.003028
2.78313 9.16694 2.49820 0.018199 0.029651 -0.021973
2.83324 7.52931 7.26835 -0.002930 0.000543 0.012667
17.14555 8.34940 9.18183 -0.031425 -0.006759 0.013201
3.99361 11.50069 13.55625 -0.006847 0.007324 0.000451
6.45279 10.07674 12.44553 -0.009768 0.003575 -0.013189
16.95361 8.46414 15.28126 0.012502 -0.035385 -0.023421
1.45321 11.97056 1.55342 0.015552 0.001371 -0.002210
4.82163 14.73523 14.00086 0.009941 0.004324 0.002465
3.14790 15.25718 11.37031 0.008772 0.002024 -0.018842
3.04943 12.91638 16.24607 0.011886 0.026492 0.010930
10.48990 5.73241 4.72010 0.011287 0.002064 -0.004754
11.52768 4.93354 11.72983 -0.019498 0.013586 -0.013925
8.57055 2.90743 15.59820 0.023165 -0.009185 0.026481
10.16005 11.40585 5.56919 0.008958 -0.004886 -0.006055
5.82331 7.23893 7.40036 -0.012099 -0.036040 0.018089
6.50965 6.71467 15.63943 0.001568 0.024761 -0.014481
6.89933 12.20201 9.86493 -0.003797 0.004502 -0.006342
8.82325 12.82053 15.55216 -0.000336 0.041568 -0.016899
15.85250 1.43008 5.61696 0.012955 0.003540 -0.014184
15.29799 2.53010 2.74003 0.018262 0.060307 -0.013049
14.67554 2.31317 8.42504 0.021640 -0.031773 0.022591
11.66015 2.00452 7.42535 0.019659 -0.030477 -0.021848
12.71464 0.12732 9.91349 -0.008485 0.014797 -0.000053
15.40854 6.30495 13.67467 -0.002762 -0.013156 0.005485
13.58435 0.36735 15.54699 -0.000245 0.034570 0.001018
11.76773 6.95712 7.69410 -0.001767 -0.011977 -0.001096
14.68797 9.35150 13.06203 -0.017950 -0.004277 -0.012877
11.79288 11.87685 0.26337 -0.007554 0.002287 -0.002532
15.59802 14.20528 5.45449 0.030626 -0.020734 -0.011795
12.64919 14.57248 1.28313 0.020516 0.019440 0.002192
16.40698 14.31194 13.83374 0.004869 0.022454 0.011437
6.81530 4.14606 6.15325 -0.058066 0.011193 0.024592
3.48221 2.10719 14.69531 -0.008700 -0.034179 -0.054150
3.44249 6.36809 15.42043 -0.022281 0.041997 -0.036049
4.73084 9.75412 15.72556 -0.040827 -0.003401 -0.037767
1.39291 15.73896 6.58129 -0.028977 -0.012198 -0.001828
7.10048 6.79518 3.86169 0.004106 -0.006642 0.020735
7.65817 10.42705 15.86952 0.017186 0.013554 -0.010800
7.42118 15.77137 1.55155 0.031543 0.025719 -0.016255
15.57724 16.63728 8.07462 -0.023567 0.008487 0.021516
13.07950 4.72878 1.86014 -0.022067 -0.003104 0.000553
15.91405 15.91853 16.82949 0.037656 0.026041 -0.004136
13.35749 2.58690 12.77142 0.006502 0.012480 -0.009907
0.56414 6.56044 4.23978 -0.026879 -0.030686 -0.016212
15.20066 9.34821 4.87977 -0.012643 0.042287 0.032099
11.05800 13.40890 10.77971 -0.017220 -0.018715 0.028594
15.24135 12.95570 2.70483 -0.027650 -0.022690 0.010044
12.85770 15.19207 12.30213 -0.031926 -0.004627 -0.012466
4.42683 11.89427 6.75132 0.000320 -0.034938 -0.013027
8.14600 8.16953 9.06299 0.004738 -0.032761 0.037904
13.25947 16.94115 3.11195 0.032435 -0.037792 -0.029266
13.75846 3.75868 5.12419 0.008024 -0.028529 0.035907
11.41256 6.86814 15.36075 0.070101 0.022443 0.006780
4.67343 2.60959 5.41637 0.002751 -0.001711 0.001330
5.78493 4.24863 3.44757 -0.003378 -0.017459 0.009852
0.36435 1.69636 8.04426 0.033044 0.011679 -0.000127
1.82245 0.51806 10.02945 0.013355 0.030132 -0.027417
4.78116 2.99865 12.35348 0.005899 -0.055504 0.011974
1.53362 3.12770 9.99340 -0.002731 -0.034742 -0.020140
4.98989 5.58850 13.25926 0.008570 -0.024908 -0.007072
2.99291 4.78874 11.55388 -0.010948 0.016178 0.001499
16.33644 1.39444 16.31384 -0.004153 0.006192 0.000448
16.82117 6.23280 0.09948 -0.007951 0.026708 -0.013139
4.33080 8.22906 4.90502 0.001723 0.002420 0.014405
5.63807 9.64364 2.97771 -0.005177 0.025077 -0.000583
0.96698 5.32183 6.79620 -0.012966 -0.020321 -0.021773
1.87934 5.66454 9.33607 0.005453 0.020273 -0.005842
4.79773 8.24833 13.58659 -0.002678 0.002394 0.011062
0.09728 7.31396 8.19749 0.016387 0.011840 0.004863
4.29419 14.58316 5.61851 0.002490 -0.048710 0.013341
1.66377 14.68021 0.95294 0.002355 0.006295 -0.016066
4.09004 0.13579 5.64775 -0.010676 0.022482 0.028456
5.63337 15.97998 3.85078 0.010270 0.000440 -0.012298
3.02186 15.83015 3.38309 0.009444 -0.007002 -0.003098
3.10129 14.02710 7.96073 0.013304 0.002089 0.004880
0.24587 13.40517 7.69944 -0.001870 -0.009427 0.002866
1.13084 15.10601 9.47632 -0.001924 -0.014988 0.004083
4.58407 0.32116 12.77111 -0.004980 0.021321 0.010184
5.93756 15.64282 11.31334 0.015178 -0.026138 -0.007501
17.02661 13.09551 16.34811 0.001249 -0.010693 0.000917
9.67159 2.87432 5.50664 0.001993 0.010206 0.008324
8.39827 4.26676 3.34191 0.017797 -0.025143 0.002630
8.64889 1.33640 7.49271 -0.014905 -0.012607 0.018147
5.94334 1.22776 7.42682 0.005769 -0.017140 0.001627
7.25261 0.30401 9.61241 -0.014519 0.015983 -0.013059
10.19443 2.84794 13.23206 0.010518 0.062241 -0.058069
7.22311 2.88820 9.17891 -0.007557 0.054030 0.029919
9.18415 5.36263 13.46414 -0.039235 0.075455 0.051644
8.75247 4.08794 11.06131 0.033868 -0.008147 0.039172
6.28921 1.78692 14.19482 -0.022262 -0.003372 -0.022412
6.87786 5.64651 1.34812 0.002155 -0.023055 -0.002807
9.84796 8.65011 4.67935 -0.001029 -0.010398 0.011857
7.03528 8.38033 1.17194 0.001044 0.015912 0.004380
10.92008 10.28741 2.69607 0.007305 0.021090 0.000721
8.28882 10.05110 3.09563 0.006595 0.034669 0.006117
8.66644 6.94438 6.58507 0.010210 0.000084 -0.012274
7.88257 5.41108 8.76677 0.006228 -0.027037 0.026073
10.13942 9.99678 13.83218 -0.003683 0.066075 0.002153
10.87615 12.56421 13.72906 0.002003 -0.031619 0.000794
11.34517 10.89375 11.66035 -0.007646 -0.002493 0.016627
8.82232 11.81978 12.25547 0.045949 -0.005908 0.014035
8.85496 6.89026 0.05711 -0.036844 0.023589 0.056223
6.87711 11.14472 1.08469 -0.002928 0.025657 0.001436
10.28797 14.54145 5.57304 0.000544 -0.022220 -0.002931
10.20566 0.20685 5.57368 0.008695 0.028137 0.016320
10.69845 15.94897 3.18487 -0.026655 -0.006528 0.007566
8.31871 15.84902 4.36772 0.003462 -0.002481 0.004881
8.84058 13.30701 7.58774 -0.001122 -0.010503 -0.005789
6.02987 13.96051 7.74483 -0.000914 0.015551 -0.007364
9.79628 15.01692 13.83874 -0.003237 0.009495 -0.027617
7.84025 14.85237 9.58508 0.010581 0.006170 0.014529
9.35778 0.52082 14.14880 -0.001719 0.018095 0.024701
8.41992 16.28736 11.84461 -0.001223 0.006690 0.005706
5.80864 12.59658 15.63679 -0.044975 0.018694 -0.026016
11.64654 0.18780 0.75765 -0.007483 0.011474 -0.013396
13.23899 2.27315 0.49137 -0.000820 -0.013923 -0.021286
16.61994 4.05869 4.86898 -0.013685 -0.020251 -0.020133
12.64202 3.02834 10.03475 -0.001990 0.046924 0.033734
0.21204 5.08630 11.39094 -0.006796 0.020227 0.013461
14.53304 4.70902 11.34187 -0.026071 -0.000348 -0.011145
11.18758 1.79427 15.72772 -0.013625 0.019876 -0.013223
14.28927 7.41629 0.97861 -0.000746 -0.006113 -0.009559
12.46641 9.21201 0.54403 -0.001587 -0.008683 0.009059
16.44784 11.61944 6.02865 0.001256 -0.010127 -0.008090
0.42597 10.50647 3.71486 -0.008574 -0.000351 0.035156
15.61446 6.10498 6.23630 0.013402 -0.018104 -0.022658
11.22911 7.76517 6.64954 -0.012886 -0.010486 0.009532
15.28930 11.82417 14.44683 -0.011022 -0.031731 -0.027256
16.28429 11.49900 12.01666 -0.010150 0.014347 -0.006105
13.67100 11.98888 12.14677 0.006206 0.009685 0.001255
14.13380 8.31409 15.60050 -0.015364 -0.002266 0.022705
12.21043 6.79471 16.55649 -0.031364 -0.021947 -0.048314
14.59157 12.87618 7.66158 0.009531 -0.014358 -0.014860
11.74808 13.27303 7.50235 -0.010828 -0.012047 -0.001582
12.97848 11.92317 9.54926 -0.012834 -0.024228 0.014921
13.53518 14.53545 9.42556 0.002446 -0.001989 0.012577
15.88998 17.00552 13.95505 -0.001878 0.024307 0.003213
0.49188 16.15757 11.96315 0.022147 0.009047 -0.008737
15.17086 15.92674 11.39952 -0.014442 0.012079 -0.014825
14.21452 13.45184 16.15613 -0.004037 -0.000369 0.000063
11.56977 14.12062 15.70895 0.016147 0.035403 0.009169
16.92908 4.77915 2.16843 -0.004757 -0.003230 0.005238
1.64826 0.96900 16.06702 -0.001481 -0.028757 -0.002245
3.94167 10.69382 4.49788 -0.009610 0.024017 -0.013351
0.22102 7.96118 10.18916 -0.002094 0.009105 -0.029974
1.76120 7.59429 17.04397 0.002787 -0.002885 0.002634
16.11216 8.72602 9.16835 0.032516 0.004737 0.009912
6.99586 0.79674 16.44692 0.001796 -0.004009 -0.006628
5.94287 2.95698 16.45122 0.008918 0.000026 -0.005447
10.72573 3.40751 3.34220 0.005417 -0.023839 -0.007648
8.36368 10.05759 10.58139 0.008794 -0.001003 0.009631
7.05574 13.30030 0.42254 0.008525 0.030326 -0.019128
10.80193 16.78006 12.26483 -0.008094 0.013450 -0.008462
15.38254 4.10721 0.47086 -0.006539 -0.012509 0.003679
16.12761 3.78344 13.11450 -0.000265 -0.012554 -0.016845
0.61275 9.50095 6.01705 0.008722 -0.021006 -0.004751
13.34990 10.70926 2.37138 0.000808 0.009263 0.010213
12.16165 7.62374 8.47568 0.000634 -0.001950 0.000693
12.59983 6.33788 7.31413 -0.020463 0.006264 0.010397
13.17076 14.23056 4.11941 0.001794 0.001202 0.002949
0.56153 15.45699 3.10357 -0.001871 -0.014155 0.005063
13.81230 12.10096 4.91422 0.005945 -0.002657 -0.002940
0.91581 1.01233 2.45951 -0.003017 0.026775 0.002013
1.87426 3.62653 0.50458 0.009551 0.012135 -0.000689
3.26839 4.93708 6.01886 -0.005927 -0.023208 -0.007261
2.80954 2.98893 7.30538 -0.001543 0.027660 -0.011040
6.00900 6.07900 10.70539 0.000965 0.074634 -0.004388
16.24477 9.73548 0.90064 -0.005709 0.017577 0.009951
2.42374 8.13020 2.62377 0.000812 -0.053746 0.004282
2.24957 8.25702 6.67316 -0.000819 0.030053 -0.006693
2.92049 11.29419 13.72149 0.003342 -0.005571 -0.007902
5.81972 9.56704 11.68201 0.007667 0.002484 0.011787
0.60910 8.13794 14.59647 -0.013593 0.012121 0.011019
0.85792 12.53037 2.29732 -0.002330 0.021020 -0.005205
5.89586 14.81430 14.26133 -0.009616 0.010582 0.004323
2.72245 14.38845 11.90457 -0.010872 -0.064003 0.008735
3.10654 11.81831 16.39474 0.000400 -0.039316 -0.003156
10.75673 6.07413 3.69914 0.008730 0.019818 0.002784
11.32345 5.46564 10.78298 0.004690 0.019437 0.003710
8.47231 3.89071 15.09212 -0.001002 0.044801 0.000084
11.21074 11.06774 5.67596 -0.006470 -0.010690 -0.006705
5.87600 8.34244 7.51094 -0.002597 0.040937 0.005532
6.82759 5.66155 15.49436 0.008238 -0.038912 -0.009737
6.43764 11.40056 9.25433 -0.018849 -0.030208 0.000804
9.40214 11.88645 15.66594 0.013860 -0.045476 0.014124
16.82419 1.08677 5.21510 -0.012190 -0.009673 0.001172
15.22220 1.43848 2.67592 0.002442 -0.079278 -0.004645
14.58326 3.33804 8.03388 -0.003926 0.064531 -0.005217
12.34904 1.80157 6.57911 -0.019908 0.002236 0.017228
11.97381 16.63859 9.30328 -0.006018 -0.017780 0.006635
15.92506 5.80264 14.51901 -0.001133 -0.021601 0.005146
13.37160 0.90611 14.60760 -0.002075 -0.002707 0.003496
13.59637 9.16641 13.06639 0.004633 -0.009934 -0.004759
11.59080 11.29994 16.49172 -0.013315 -0.017783 0.007035
15.15956 15.11822 5.87323 -0.010165 0.055567 0.000733
12.41246 13.81699 2.05216 0.007130 -0.030928 0.006219
16.70210 13.48963 13.15526 0.006607 -0.021613 0.004142
2.37768 1.03750 1.51290 -0.002724 0.013964 0.000515
1.05374 3.62913 16.09413 0.000309 0.014126 0.005771
3.53084 5.59578 4.41550 -0.002751 0.001653 0.009680
3.93276 2.60194 8.58727 -0.008112 0.008766 0.000051
5.23668 4.91563 9.64809 0.015274 0.009556 0.007263
16.57313 8.48779 2.06741 -0.001677 -0.009650 -0.010968
3.27694 9.17068 1.50557 -0.006837 -0.007888 0.014691
3.21573 8.11299 8.12498 -0.003583 0.020844 0.006042
4.09060 11.85919 12.51827 -0.006346 0.012953 -0.003053
7.17961 9.28045 12.70386 0.005363 -0.015565 0.007048
17.04750 9.56254 15.35959 0.010857 0.064398 -0.003794
2.49822 12.16483 1.87366 -0.004270 0.010691 -0.000953
4.32914 15.40469 14.73596 -0.007234 0.027589 -0.002663
3.59205 14.82685 10.45426 -0.006604 -0.020735 -0.003434
3.69672 13.29512 17.06687 -0.018574 -0.010527 -0.018399
11.46731 5.48723 5.17936 0.005543 -0.010631 -0.008486
11.79740 5.71893 12.45734 0.000835 0.041763 0.009116
8.91012 3.08405 16.63274 -0.004191 0.015506 -0.011573
9.62422 10.80134 6.32579 -0.001967 -0.027407 -0.001044
5.29371 6.93631 8.32923 0.011724 0.005636 -0.011745
7.29819 7.26860 15.09124 -0.008258 -0.009499 0.004235
6.03350 12.75892 10.27867 0.001943 0.004175 -0.012623
8.29213 12.63813 14.59025 0.006734 0.010507 0.012144
15.12543 0.64548 5.33752 -0.006157 -0.042608 0.000302
16.31540 2.76326 2.37800 -0.016293 -0.012078 0.013876
15.12496 2.45479 9.42952 -0.009914 0.009629 -0.021971
11.59957 3.11085 7.43432 0.006588 0.050041 -0.003471
12.11616 0.48380 10.77580 -0.008064 0.012584 -0.006604
14.36052 5.94556 13.76566 0.002330 -0.005911 0.003250
13.22036 16.40420 15.35206 -0.002873 -0.041205 -0.018060
15.03992 8.97466 12.08502 -0.007157 -0.023056 -0.008084
10.81261 12.32040 0.53325 -0.008608 0.012379 -0.006746
16.47980 14.48653 4.85841 -0.022634 0.012132 0.013923
13.72267 14.77262 1.45913 -0.005829 -0.002388 0.005280
0.21658 14.62748 14.29083 -0.003984 0.000689 -0.007197
6.49483 4.17474 7.20176 0.013917 -0.000628 -0.039113
7.38559 3.22156 6.01676 0.011216 -0.021497 -0.002050
7.49888 4.98263 5.98703 0.010862 0.007956 0.000389
3.57981 3.11845 15.11186 -0.004791 0.040120 0.025845
2.49292 2.01462 14.22206 0.036299 0.006226 0.023588
3.53728 1.38821 15.52226 -0.000327 -0.001739 0.011234
3.34823 7.01737 16.29733 -0.002100 -0.001857 -0.002042
2.51635 6.41925 14.82700 0.037818 -0.001135 0.020757
3.56698 5.33709 15.78376 -0.009340 -0.038981 0.020153
5.17034 8.86387 16.18744 0.005462 -0.010938 0.006707
4.92493 10.61201 16.36921 0.004306 0.008536 0.012955
3.63490 9.58805 15.68208 0.042301 0.004362 0.003657
0.39265 16.13631 6.39494 0.030213 0.002062 -0.000142
2.07568 16.57790 6.74960 0.002966 0.019949 -0.010555
1.70483 15.21481 5.66441 -0.002091 0.007498 0.018826
6.23457 7.38886 3.55514 0.009534 0.010695 0.005150
7.08687 6.70315 4.95065 0.000875 0.008321 -0.040916
7.99177 7.37201 3.58091 -0.011459 0.010687 0.006864
6.97203 9.63275 16.14896 -0.002137 -0.033087 0.000534
7.77758 10.45433 14.77898 -0.003382 -0.014945 0.018118
8.63985 10.14386 16.28077 -0.006082 -0.018569 -0.003345
7.23949 14.71388 1.21054 -0.001166 -0.012431 -0.002821
6.72952 16.41939 0.99393 0.010076 -0.002667 0.007754
8.46263 16.03607 1.32212 -0.037647 -0.005615 0.005418
16.19278 15.83212 7.67826 -0.001861 -0.024875 0.007098
15.68662 16.60929 9.16950 -0.000476 -0.013540 -0.024275
14.52608 16.41302 7.83846 0.030822 -0.012206 0.007341
12.24373 4.38705 2.49532 0.019655 0.009115 -0.010981
13.64097 5.51049 2.38392 -0.012337 0.026674 0.007162
12.65265 5.15222 0.93714 0.005459 0.004702 0.026412
16.97596 15.64621 16.79323 -0.036477 0.000063 0.007193
15.30326 15.01762 16.85476 0.001643 -0.015421 0.015150
15.74970 16.42763 0.64528 0.000540 -0.006032 -0.011587
14.28273 2.02441 12.57794 -0.011113 -0.008211 0.008145
13.45553 3.07923 13.75171 -0.001622 -0.009413 -0.016392
12.50319 1.89981 12.82534 0.007600 -0.013229 0.007008
0.94176 7.50686 4.64703 0.016873 0.043374 -0.004920
1.39587 6.04722 3.73522 -0.011554 0.010678 0.010967
16.94582 6.79016 3.48736 0.026690 0.006483 0.018754
14.58007 9.86301 4.13082 0.017120 -0.009344 0.011404
15.37076 8.32146 4.53483 -0.016660 -0.058783 -0.016486
14.62101 9.29420 5.81498 0.020453 -0.005374 -0.034585
11.36235 14.31230 10.25273 -0.008307 0.021777 -0.008186
10.39661 12.85031 10.09532 0.003101 0.011487 0.000787
10.44817 13.69223 11.64106 0.016685 0.004448 -0.037204
15.69985 13.85368 2.26649 0.004566 0.015550 -0.004401
16.04823 12.24612 2.93418 -0.003359 -0.000572 -0.006858
14.59661 12.48785 1.95142 0.019621 0.007699 0.014166
13.41729 14.34053 12.71243 0.003143 -0.010384 0.014762
13.03247 16.05169 12.96720 0.005433 0.014063 0.008609
11.80033 14.95633 12.34414 0.040128 0.007532 0.005681
3.47310 11.59503 6.29814 0.029754 -0.005636 0.015194
5.24811 11.54208 6.11316 -0.021552 -0.006051 0.019601
4.50633 11.39796 7.73111 0.000005 -0.032121 -0.007503
9.17702 8.02015 9.41966 -0.036698 0.012720 -0.013940
8.09429 9.15379 8.57988 0.001740 0.050460 0.002943
7.49478 8.18439 9.94935 0.020055 0.009161 -0.031346
13.36040 16.35911 4.03796 -0.004654 0.009147 -0.012892
14.23771 16.93997 2.61094 -0.044153 0.002827 0.018156
12.98428 0.90531 3.38076 0.003442 0.046520 0.017511
13.68413 3.93225 6.20466 0.000251 -0.000425 -0.035899
13.68311 4.73825 4.63470 -0.017470 0.038969 -0.008802
12.90061 3.14782 4.80545 0.002638 0.007366 0.003607
15.82393 6.65481 7.02457 0.006375 0.017834 0.025415
11.00822 6.29835 8.15193 0.019481 0.009563 -0.008275
0.67814 9.18418 8.95142 -0.006760 0.007285 0.004220
16.11999 11.80389 11.10918 0.008958 0.001350 0.002627
10.12441 9.12436 13.40900 -0.005646 -0.092893 -0.024417
9.13239 6.40379 16.41356 0.027101 -0.039085 -0.061092
15.03435 6.88562 0.63697 0.016499 -0.005787 0.001371
10.67173 7.67863 15.43801 0.007357 -0.005688 0.004908
12.04915 7.05177 14.47707 -0.033419 -0.009825 0.032953
10.89124 5.91489 15.20589 -0.019138 -0.023575 -0.010076
-----------------------------------------------------------------------------------
total drift: 0.103598 -0.055671 0.071629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7905626580 eV
energy without entropy= -2279.8144455816 energy(sigma->0) = -2279.79852363
d Force = 0.8286099E-02[-0.118E-02, 0.177E-01] d Energy = 0.8264101E-02 0.220E-04
d Force = 0.2803841E+02[ 0.280E+02, 0.281E+02] d Ewald = 0.2803843E+02-0.161E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008264 1 .order -0.008286 -0.017749 0.001176
(g-gl).g = 0.173E-01 g.g = 0.225E-01 gl.gl = 0.405E-01
g(Force) = 0.225E-01 g(Stress)= 0.000E+00 ortho = 0.187E-03
gamma = 0.42680
trial = 0.78633
opt step = 0.73745 (harmonic = 0.73745) maximal distance =0.00390528
next E = -2279.790621 (d E = -0.00832)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1185061E-04 (-0.8537997E-03)
number of electron 1204.0000462 magnetization
augmentation part 54.0622312 magnetization
free energy = -0.227979057806E+04 energy without entropy= -0.227981445894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1353120E-04 (-0.1876114E-04)
number of electron 1204.0000462 magnetization
augmentation part 54.0619557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7883
0.7883
free energy = -0.227979059159E+04 energy without entropy= -0.227981446583E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.2418208E-05 (-0.5661900E-06)
number of electron 1204.0000462 magnetization
augmentation part 54.0619557 magnetization
free energy = -0.227979058917E+04 energy without entropy= -0.227981446341E+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 -89.4595 2 -89.9333 3 -90.2622 4 -88.6298 5 -89.6065
6 -88.8589 7 -89.9731 8 -89.2182 9 -89.2102 10 -88.7920
11 -89.0100 12 -88.8258 13 -89.3743 14 -88.6889 15 -88.5373
16 -89.8335 17 -89.8725 18 -90.0991 19 -90.9648 20 -89.5683
21 -88.6160 22 -89.4377 23 -88.9619 24 -88.1612 25 -90.0841
26 -89.0121 27 -89.2493 28 -90.0181 29 -89.0587 30 -89.1325
31 -87.6520 32 -89.1008 33 -89.2908 34 -89.1193 35 -89.9739
36 -88.8048 37 -88.5034 38 -89.2531 39 -87.9307 40 -90.6111
41 -91.3387 42 -90.9099 43 -90.0719 44 -88.9444 45 -89.8173
46 -89.1418 47 -90.0793 48 -88.5118 49 -90.4544 50 -89.1064
51 -88.8450 52 -89.2853 53 -88.5298 54 -89.3333 55 -89.4246
56 -89.2405 57 -89.1970 58 -88.9352 59 -88.9959 60 -89.3713
61 -89.4288 62 -89.4336 63 -89.6744 64 -89.7387 65 -88.0464
66 -90.3774 67 -90.1726 68 -89.2571 69 -89.7832 70 -54.0069
71 -54.2131 72 -52.8016 73 -53.4025 74 -52.8315 75 -53.2843
76 -53.0504 77 -53.0383 78 -54.7238 79 -52.6929 80 -52.9291
81 -53.3318 82 -53.1932 83 -52.8636 84 -52.8025 85 -53.0624
86 -53.1585 87 -52.2236 88 -52.4455 89 -53.6242 90 -53.0622
91 -52.7771 92 -53.3389 93 -51.8528 94 -53.3401 95 -54.1698
96 -52.8336 97 -53.3917 98 -53.0654 99 -53.3261 100 -53.2368
101 -54.3674 102 -53.0963 103 -53.0451 104 -53.1113 105 -53.3255
106 -53.3051 107 -52.5457 108 -52.8571 109 -52.6937 110 -52.4994
111 -53.1033 112 -52.3811 113 -51.5539 114 -54.4907 115 -52.7984
116 -53.7016 117 -53.1527 118 -52.6310 119 -53.3257 120 -52.8418
121 -52.7633 122 -53.1319 123 -52.6168 124 -53.0797 125 -52.5955
126 -53.5741 127 -53.3634 128 -54.0424 129 -75.2724 130 -75.0146
131 -75.2840 132 -75.4041 133 -75.0420 134 -75.3475 135 -74.8885
136 -75.2103 137 -75.6768 138 -76.4927 139 -75.1485 140 -74.9074
141 -75.5432 142 -75.5293 143 -74.5977 144 -75.6514 145 -75.9398
146 -75.6306 147 -75.9409 148 -77.2534 149 -76.0748 150 -75.5185
151 -75.4976 152 -75.2976 153 -75.1004 154 -75.1891 155 -75.5251
156 -75.5189 157 -75.2602 158 -75.6160 159 -75.5584 160 -75.4028
161 -74.3635 162 -75.1353 163 -71.5174 164 -74.4236 165 -74.9704
166 -74.9582 167 -75.3028 168 -74.8089 169 -75.3798 170 -74.9940
171 -75.2278 172 -74.8671 173 -75.2232 174 -74.8937 175 -75.1255
176 -75.0963 177 -74.6403 178 -73.4889 179 -76.0325 180 -75.9779
181 -76.0831 182 -77.2340 183 -75.6223 184 -75.5119 185 -75.1544
186 -75.3670 187 -75.0477 188 -75.3622 189 -74.1522 190 -75.8080
191 -76.4735 192 -75.6942 193 -74.8642 194 -75.4819 195 -75.0076
196 -75.3834 197 -75.4447 198 -75.3829 199 -75.4679 200 -75.3377
201 -75.2477 202 -75.0950 203 -75.4499 204 -75.3882 205 -75.4149
206 -75.3354 207 -75.1420 208 -75.6036 209 -75.5688 210 -75.3494
211 -75.3951 212 -75.4887 213 -75.3445 214 -75.3112 215 -75.5057
216 -75.1436 217 -36.7547 218 -35.7987 219 -35.1233 220 -36.9471
221 -35.7391 222 -37.0422 223 -35.1268 224 -35.0194 225 -35.4257
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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
19.119 26.679 0.002 0.011 -0.014 0.003 0.021 -0.027
26.679 37.233 0.002 0.016 -0.020 0.004 0.030 -0.037
0.002 0.002 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
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0.003 0.004 7.968 0.001 0.003 14.869 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.511 -3.341 0.168 -0.986 -1.028 -0.068 0.387 0.443
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0.168 -0.134 3.319 0.092 -0.275 -0.848 -0.017 0.063
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0.387 -0.209 -0.017 -0.944 -0.294 0.002 0.260 0.124
0.443 -0.325 0.063 -0.298 -1.328 -0.013 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 1014.70409 1014.70409 1014.70409
Ewald -5263.92938 -8349.33107 -4971.06161 653.93946 -1721.00915 961.38450
Hartree 12950.84223 10474.75363 12484.08659 419.62644 -1724.87083 466.70693
E(xc) -4968.62710 -4970.50356 -4967.39828 1.46689 0.60582 1.38051
Local -22645.22244-17132.88525-22391.16774 -1039.61088 3498.75668 -1352.81282
n-local -575.49800 -581.33394 -538.61439 -12.36514 -3.81823 6.94491
augment 254.40519 257.01165 245.51903 0.64069 -2.26508 -5.09788
Kinetic 19039.45322 19143.74366 18900.63168 -20.18515 -37.52656 -105.24888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -193.8721919 -143.8407977 -223.3006329 3.5123129 9.8726534 -26.7427343
in kB -61.8885986 -45.9173918 -71.2828545 1.1212135 3.1515850 -8.5369146
external PRESSURE = -59.6962817 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.199E+02 0.138E+02 0.246E+02 -.604E-13 -.924E-12 0.629E-12 0.200E+02 -.138E+02 -.245E+02 0.110E-01 -.737E-02 -.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68557 1.46879 17.06852 0.003265 0.018889 -0.000530
4.51087 1.46599 6.59563 -0.005305 -0.035123 -0.041030
16.87312 4.69587 0.68994 0.009773 -0.011448 0.009231
5.33693 4.10239 5.05440 0.019681 -0.015292 -0.003504
1.70098 1.80307 9.00120 -0.023274 0.016762 0.036752
4.82154 1.78828 13.46083 -0.000800 0.015484 -0.000907
1.63867 4.64588 10.61495 0.014636 0.027394 0.001436
4.62599 4.59478 11.98968 -0.001967 0.046892 0.024069
0.30551 7.84565 17.00454 -0.017091 0.001347 0.011949
4.34642 7.09386 6.15277 -0.006010 0.026527 -0.018800
1.16401 10.18063 2.23129 0.007524 -0.006297 -0.012886
4.20756 9.44289 3.76004 0.002771 0.011329 0.006447
1.48107 6.40971 7.93529 -0.013482 0.013122 0.019778
4.95685 6.80240 14.42896 -0.017719 -0.003263 -0.007766
5.08584 9.93178 13.85958 -0.006280 -0.016682 0.014140
1.38332 13.18419 0.04892 -0.001176 0.006131 0.007833
4.49311 13.71027 7.05676 -0.001982 -0.003696 -0.022744
1.69036 15.80291 2.19786 -0.003634 -0.000945 -0.003865
4.13553 15.90256 4.64809 -0.014390 -0.012527 -0.013624
1.47633 14.51888 7.97944 -0.008355 0.022739 0.006764
4.43214 12.95988 14.78830 0.024634 -0.005499 0.024446
1.60976 16.10080 10.72710 -0.009175 -0.034452 0.017113
4.64737 15.78156 12.37450 -0.012033 -0.024023 -0.000945
6.90904 2.09295 15.69530 -0.001096 -0.001758 0.037941
9.98413 1.58792 6.54511 0.006415 -0.012821 -0.025511
7.06056 5.20281 2.94438 -0.011605 0.013456 -0.015929
9.74682 4.03641 4.27888 -0.006588 -0.012802 -0.005756
7.27060 1.44560 8.42970 -0.000757 -0.037895 -0.005425
9.88187 2.02911 14.62160 -0.027601 -0.033811 0.032128
7.52225 4.31477 10.00040 -0.036770 0.009704 -0.060130
9.80610 4.35250 12.43625 0.056150 -0.076706 -0.041182
7.22395 6.96039 0.32613 0.022263 -0.003821 0.027652
9.98495 7.31013 5.66138 0.008573 0.032180 0.000565
6.98701 9.83858 2.01954 -0.009030 -0.018566 -0.018035
9.74065 10.12335 3.88823 -0.020310 0.002861 0.006296
7.64844 6.81818 7.89920 0.008392 0.040897 0.013100
7.64072 11.11927 11.31787 0.023975 -0.000770 -0.000046
10.27171 11.31520 12.86292 -0.023636 -0.013567 0.013355
7.18847 12.13256 16.60604 0.001057 -0.007802 0.027915
10.24590 13.17729 6.59040 0.009911 0.014459 -0.011933
7.11946 15.88843 3.33332 -0.019279 0.006251 -0.020353
9.99083 15.90298 4.69602 0.017621 -0.011903 -0.007732
7.47244 13.57443 8.61615 0.003436 -0.010995 0.006725
10.23211 13.71999 14.77726 -0.005426 -0.022926 -0.012458
7.35826 16.05903 10.60704 -0.001024 -0.033577 -0.002877
9.58733 16.42095 13.01166 -0.001390 0.001696 0.000229
12.33949 1.14584 16.71685 0.013156 -0.013571 0.018501
15.97008 1.30963 7.52792 -0.023055 -0.019647 0.002266
14.07267 3.23658 1.49053 0.004765 0.019318 0.015014
15.38296 2.97567 4.65422 -0.006112 -0.008486 0.002027
12.91593 1.78822 8.96058 0.007090 0.006119 -0.005616
15.45801 0.15161 15.57527 0.001008 -0.013042 0.006261
13.02794 3.84785 11.43467 0.015728 -0.026257 -0.014359
15.90099 4.99149 12.26772 0.021964 -0.013844 0.019868
13.26716 7.98073 16.96483 0.006739 -0.002927 0.006931
16.99840 5.49093 5.58037 0.023904 0.028060 0.012256
12.13486 10.50413 1.54161 -0.006785 -0.006894 -0.017574
16.80006 10.25287 5.16216 -0.008345 -0.019539 -0.009096
15.29609 8.13042 14.39446 0.005641 0.004342 0.005458
12.36252 12.07856 11.09769 -0.012303 -0.006224 -0.033839
14.92918 11.21403 12.94006 0.013419 0.009085 0.019068
12.62947 13.50649 16.82955 0.005811 -0.009874 0.010575
16.03528 13.01215 6.80241 -0.014008 0.009354 -0.011831
11.95272 16.17937 2.01785 0.010319 0.013964 0.008444
14.35970 13.35021 4.31042 -0.003954 -0.002714 -0.007402
13.17666 13.18810 8.48856 0.000977 -0.012528 0.019905
15.66421 13.21732 15.27837 0.005363 -0.007710 -0.006498
13.64247 15.69452 10.68240 0.004857 -0.026282 0.006509
16.18680 15.87223 12.73676 0.007691 -0.004005 0.021692
1.37110 0.56542 1.55405 0.001922 0.003457 0.011340
0.90736 3.39900 0.01682 0.007814 -0.002646 0.002254
4.03508 5.40127 5.37751 -0.007081 -0.003270 -0.007783
3.22590 2.13208 7.87284 0.012152 0.007070 0.016465
5.82146 4.99726 10.58565 -0.002749 -0.028671 -0.021901
17.05048 9.07043 1.25863 -0.002375 -0.010059 -0.003001
2.78318 9.16713 2.49821 0.015562 0.022784 -0.020953
2.83324 7.52917 7.26834 -0.003187 0.004002 0.011988
17.14551 8.34934 9.18185 -0.028536 -0.005637 0.011683
3.99365 11.50065 13.55629 -0.006845 0.008034 -0.000016
6.45273 10.07678 12.44553 -0.007620 0.001558 -0.012708
16.95355 8.46392 15.28127 0.013443 -0.027084 -0.022590
1.45322 11.97052 1.55340 0.014303 0.002137 -0.001342
4.82166 14.73521 14.00079 0.008613 0.004829 0.004319
3.14793 15.25740 11.37028 0.007328 -0.003439 -0.016980
3.04941 12.91654 16.24607 0.012234 0.019867 0.010720
10.48985 5.73242 4.72013 0.011481 0.001555 -0.005191
11.52767 4.93338 11.72981 -0.018279 0.017274 -0.011945
8.57057 2.90722 15.59822 0.021813 -0.002916 0.023038
10.16006 11.40587 5.56913 0.008224 -0.005517 -0.004246
5.82332 7.23876 7.40032 -0.011755 -0.028842 0.018218
6.50954 6.71483 15.63945 0.004435 0.019080 -0.014524
6.89944 12.20209 9.86499 -0.006524 0.002429 -0.007494
8.82316 12.82062 15.55214 0.002384 0.035969 -0.016061
15.85255 1.43021 5.61701 0.010709 0.000896 -0.015037
15.29797 2.53033 2.74003 0.017749 0.050679 -0.012355
14.67554 2.31296 8.42511 0.020658 -0.024611 0.019791
11.66013 2.00433 7.42533 0.019005 -0.022871 -0.020397
12.71471 0.12734 9.91348 -0.009662 0.013645 -0.000166
15.40854 6.30498 13.67462 -0.002753 -0.013305 0.006371
13.58444 0.36750 15.54710 -0.003009 0.028929 -0.001746
11.76771 6.95712 7.69404 -0.000936 -0.010976 0.000212
14.68799 9.35152 13.06210 -0.017170 -0.003741 -0.013473
11.79296 11.87685 0.26342 -0.008813 0.002380 -0.003660
15.59807 14.20509 5.45446 0.027828 -0.015549 -0.009850
12.64916 14.57256 1.28306 0.020068 0.017669 0.003275
16.40692 14.31201 13.83378 0.005841 0.019469 0.009435
6.81515 4.14608 6.15326 -0.050437 0.009667 0.023125
3.48223 2.10708 14.69511 -0.009087 -0.029152 -0.045992
3.44251 6.36822 15.42029 -0.021754 0.036017 -0.030299
4.73077 9.75412 15.72543 -0.036819 -0.003522 -0.031968
1.39285 15.73887 6.58131 -0.025917 -0.009517 -0.002205
7.10048 6.79513 3.86174 0.003959 -0.006261 0.017894
7.65821 10.42718 15.86950 0.014843 0.010165 -0.009752
7.42122 15.77144 1.55162 0.028576 0.022027 -0.017489
15.57718 16.63737 8.07465 -0.020491 0.007001 0.019154
13.07949 4.72868 1.86008 -0.020027 -0.000956 0.001556
15.91411 15.91861 16.82946 0.033578 0.023679 -0.003246
13.35750 2.58698 12.77139 0.005642 0.010120 -0.008646
0.56404 6.56028 4.23977 -0.022993 -0.025230 -0.015029
15.20069 9.34840 4.87987 -0.012570 0.035004 0.027828
11.05801 13.40880 10.77981 -0.016408 -0.015790 0.024812
15.24125 12.95567 2.70492 -0.022974 -0.020593 0.006988
12.85763 15.19208 12.30197 -0.028731 -0.004454 -0.007596
4.42682 11.89431 6.75126 0.000628 -0.032624 -0.010823
8.14601 8.16936 9.06306 0.004025 -0.027131 0.033450
13.25950 16.94099 3.11184 0.030004 -0.031547 -0.024838
13.75856 3.75856 5.12427 0.004944 -0.023389 0.031835
11.41273 6.86822 15.36080 0.062419 0.019708 0.005717
4.67344 2.60965 5.41639 0.002705 -0.002549 0.001372
5.78493 4.24875 3.44764 -0.002836 -0.018811 0.007523
0.36434 1.69630 8.04435 0.032009 0.012459 -0.002354
1.82240 0.51809 10.02942 0.013708 0.027810 -0.025583
4.78117 2.99862 12.35359 0.005300 -0.050410 0.008593
1.53366 3.12764 9.99335 -0.003129 -0.031182 -0.018037
4.98984 5.58853 13.25921 0.009214 -0.024327 -0.005894
2.99291 4.78862 11.55383 -0.009621 0.017900 0.002860
16.33649 1.39430 16.31386 -0.005752 0.008087 -0.000457
16.82128 6.23289 0.09949 -0.009772 0.022196 -0.011942
4.33078 8.22901 4.90504 0.002183 0.003395 0.013145
5.63809 9.64360 2.97769 -0.005869 0.024596 0.000637
0.96690 5.32196 6.79618 -0.009885 -0.021953 -0.019464
1.87927 5.66446 9.33601 0.006678 0.020455 -0.003473
4.79778 8.24833 13.58668 -0.003229 0.001943 0.009333
0.09735 7.31397 8.19749 0.014108 0.011591 0.005209
4.29420 14.58322 5.61863 0.002085 -0.046328 0.009234
1.66375 14.68014 0.95300 0.002481 0.007426 -0.016096
4.09013 0.13588 5.64777 -0.011887 0.019561 0.027031
5.63340 15.97998 3.85080 0.007461 0.000311 -0.011413
3.02187 15.83018 3.38315 0.008715 -0.007151 -0.004381
3.10126 14.02707 7.96066 0.013299 0.002623 0.006545
0.24586 13.40522 7.69936 -0.000810 -0.009600 0.005043
1.13088 15.10611 9.47624 -0.002464 -0.016057 0.006047
4.58411 0.32120 12.77113 -0.005405 0.019832 0.009775
5.93757 15.64296 11.31332 0.014879 -0.027916 -0.006949
17.02659 13.09557 16.34811 0.001501 -0.011208 0.000894
9.67163 2.87429 5.50656 0.001010 0.009745 0.010291
8.39829 4.26687 3.34196 0.016104 -0.026158 0.001189
8.64887 1.33646 7.49273 -0.014012 -0.013398 0.016884
5.94335 1.22785 7.42686 0.005527 -0.018257 0.000809
7.25267 0.30403 9.61237 -0.014897 0.014615 -0.011359
10.19434 2.84805 13.23204 0.011784 0.057533 -0.055342
7.22316 2.88823 9.17896 -0.008307 0.050339 0.027311
9.18420 5.36248 13.46413 -0.039949 0.077368 0.052189
8.75247 4.08795 11.06131 0.032858 -0.008079 0.037890
6.28913 1.78691 14.19479 -0.018822 -0.002988 -0.020702
6.87790 5.64664 1.34823 0.001069 -0.024050 -0.006059
9.84798 8.65006 4.67940 -0.001638 -0.008529 0.010227
7.03528 8.38038 1.17195 0.001131 0.012678 0.003551
10.92011 10.28735 2.69604 0.006236 0.021392 0.001308
8.28884 10.05100 3.09562 0.006217 0.035248 0.006510
8.66647 6.94438 6.58507 0.008895 0.000052 -0.011637
7.88251 5.41109 8.76681 0.007050 -0.025420 0.023875
10.13944 9.99697 13.83220 -0.004011 0.058632 0.000505
10.87608 12.56426 13.72906 0.002584 -0.032942 -0.000285
11.34512 10.89393 11.66040 -0.005089 -0.005737 0.013923
8.82235 11.81962 12.25548 0.042601 -0.002212 0.012895
8.85489 6.89033 0.05718 -0.032817 0.020416 0.050699
6.87711 11.14461 1.08469 -0.002819 0.025149 0.003024
10.28794 14.54148 5.57309 0.000933 -0.021226 -0.004172
10.20561 0.20689 5.57373 0.009004 0.025880 0.014542
10.69846 15.94898 3.18495 -0.025502 -0.006417 0.005187
8.31872 15.84903 4.36772 0.003790 -0.002561 0.005148
8.84058 13.30706 7.58777 -0.001241 -0.011202 -0.006018
6.02983 13.96043 7.74484 0.000181 0.016523 -0.007051
9.79632 15.01693 13.83883 -0.004458 0.010754 -0.029625
7.84015 14.85242 9.58508 0.011815 0.004669 0.014011
9.35786 0.52086 14.14873 -0.002972 0.017642 0.025340
8.41996 16.28734 11.84461 -0.002214 0.006843 0.005461
5.80858 12.59656 15.63675 -0.041716 0.018423 -0.023999
11.64662 0.18777 0.75766 -0.008722 0.011585 -0.013126
13.23891 2.27313 0.49138 0.001054 -0.012689 -0.020112
16.61987 4.05870 4.86905 -0.011015 -0.018235 -0.020104
12.64202 3.02830 10.03485 -0.001884 0.045130 0.029639
0.21204 5.08619 11.39091 -0.006387 0.021634 0.013466
14.53299 4.70893 11.34193 -0.024491 0.001435 -0.012223
11.18754 1.79421 15.72772 -0.012276 0.020177 -0.012578
14.28922 7.41633 0.97861 -0.000526 -0.006279 -0.009426
12.46644 9.21206 0.54403 -0.001697 -0.010044 0.008085
16.44782 11.61946 6.02864 0.001621 -0.010099 -0.007387
0.42593 10.50647 3.71490 -0.007311 -0.000383 0.032384
15.61445 6.10492 6.23626 0.012973 -0.015962 -0.020845
11.22908 7.76505 6.64946 -0.010919 -0.007986 0.011510
15.28930 11.82420 14.44673 -0.010194 -0.029472 -0.022778
16.28424 11.49895 12.01667 -0.008907 0.014600 -0.005094
13.67098 11.98877 12.14679 0.006523 0.011306 0.001037
14.13378 8.31405 15.60050 -0.014296 -0.001419 0.021700
12.21039 6.79485 16.55646 -0.028434 -0.023260 -0.045547
14.59162 12.87621 7.66158 0.007731 -0.014328 -0.013831
11.74806 13.27306 7.50234 -0.009826 -0.012059 -0.001263
12.97845 11.92334 9.54933 -0.011213 -0.025491 0.011304
13.53514 14.53551 9.42561 0.003099 -0.003797 0.010353
15.88999 17.00538 13.95512 -0.001807 0.025404 0.000370
0.49189 16.15756 11.96311 0.020856 0.008644 -0.007432
15.17082 15.92672 11.39951 -0.013008 0.012002 -0.014109
14.21453 13.45185 16.15613 -0.004088 -0.000475 0.000130
11.56975 14.12051 15.70891 0.016301 0.036236 0.010232
16.92909 4.77915 2.16834 -0.004644 -0.003152 0.006619
1.64823 0.96910 16.06704 -0.001067 -0.028705 -0.002357
3.94171 10.69364 4.49787 -0.009505 0.024738 -0.012834
0.22102 7.96122 10.18915 -0.001954 0.008039 -0.028411
1.76114 7.59430 17.04397 0.003617 -0.002678 0.002537
16.11221 8.72594 9.16831 0.030108 0.005654 0.010019
6.99587 0.79689 16.44689 0.001534 -0.005298 -0.006288
5.94289 2.95691 16.45122 0.008351 0.000968 -0.005309
10.72569 3.40761 3.34226 0.005651 -0.023953 -0.007966
8.36363 10.05765 10.58139 0.008835 -0.001508 0.009395
7.05573 13.30006 0.42252 0.008390 0.032240 -0.017887
10.80189 16.78000 12.26492 -0.006856 0.013756 -0.009530
15.38257 4.10725 0.47086 -0.006715 -0.012487 0.003571
16.12759 3.78357 13.11450 -0.000111 -0.013221 -0.016435
0.61269 9.50107 6.01704 0.009106 -0.021561 -0.004449
13.34989 10.70922 2.37133 0.001061 0.009434 0.010574
12.16165 7.62368 8.47569 0.000180 -0.001495 -0.000077
12.59984 6.33796 7.31412 -0.019999 0.005183 0.010090
13.17080 14.23049 4.11941 0.001429 0.001884 0.002849
0.56156 15.45705 3.10352 -0.002292 -0.014406 0.005622
13.81232 12.10107 4.91419 0.005543 -0.003616 -0.002577
0.91582 1.01223 2.45951 -0.002912 0.026749 0.001565
1.87420 3.62648 0.50456 0.010113 0.012357 -0.000211
3.26840 4.93720 6.01887 -0.005781 -0.023723 -0.007142
2.80950 2.98891 7.30536 -0.000243 0.025205 -0.009416
6.00902 6.07893 10.70542 0.000168 0.069517 -0.004681
16.24476 9.73540 0.90061 -0.004686 0.017427 0.010229
2.42369 8.13023 2.62376 0.002332 -0.049510 0.004032
2.24954 8.25696 6.67314 0.000298 0.028631 -0.005578
2.92054 11.29424 13.72149 0.002243 -0.006024 -0.007563
5.81971 9.56705 11.68197 0.007711 0.002579 0.012170
0.60910 8.13798 14.59647 -0.013177 0.010945 0.010595
0.85790 12.53029 2.29737 -0.001707 0.020873 -0.006157
5.89585 14.81425 14.26132 -0.009015 0.010752 0.004258
2.72242 14.38857 11.90461 -0.009485 -0.061304 0.007166
3.10656 11.81831 16.39479 -0.000140 -0.034807 -0.004172
10.75670 6.07404 3.69915 0.008568 0.020284 0.002657
11.32344 5.46556 10.78301 0.004729 0.019565 0.003341
8.47229 3.89062 15.09210 -0.000486 0.041790 0.001558
11.21077 11.06780 5.67600 -0.006847 -0.010874 -0.006896
5.87601 8.34243 7.51096 -0.002773 0.036467 0.004648
6.82763 5.66158 15.49436 0.006568 -0.035293 -0.008827
6.43766 11.40068 9.25429 -0.017715 -0.029672 0.001953
9.40223 11.88642 15.66591 0.010751 -0.040843 0.013828
16.82416 1.08682 5.21512 -0.011222 -0.009875 0.000933
15.22219 1.43850 2.67591 0.002516 -0.073022 -0.004022
14.58327 3.33794 8.03384 -0.003796 0.061019 -0.003755
12.34905 1.80161 6.57913 -0.019261 0.001415 0.016046
11.97381 16.63867 9.30326 -0.005487 -0.017951 0.006896
15.92507 5.80273 14.51903 -0.001323 -0.021586 0.004298
13.37160 0.90604 14.60760 -0.001732 -0.001936 0.003738
13.59644 9.16647 13.06639 0.003275 -0.010295 -0.004588
11.59083 11.30004 16.49171 -0.012953 -0.018194 0.007348
15.15956 15.11808 5.87327 -0.009212 0.053738 -0.000418
12.41243 13.81708 2.05220 0.007458 -0.030012 0.004592
16.70210 13.48973 13.15521 0.005834 -0.021103 0.005426
2.37769 1.03743 1.51291 -0.002955 0.014138 0.000404
1.05375 3.62906 16.09415 0.000096 0.014485 0.005209
3.53088 5.59576 4.41554 -0.003287 0.001904 0.008296
3.93278 2.60190 8.58724 -0.008581 0.008664 0.000119
5.23667 4.91564 9.64812 0.014669 0.008876 0.006363
16.57314 8.48787 2.06743 -0.001396 -0.010134 -0.011206
3.27692 9.17068 1.50560 -0.006272 -0.007456 0.013359
3.21573 8.11290 8.12496 -0.003660 0.020746 0.005793
4.09061 11.85913 12.51830 -0.006097 0.013153 -0.003382
7.17966 9.28045 12.70385 0.003520 -0.013816 0.006511
17.04751 9.56249 15.35960 0.010028 0.059495 -0.003888
2.49820 12.16478 1.87366 -0.003904 0.010839 -0.000891
4.32915 15.40460 14.73603 -0.006587 0.026908 -0.004139
3.59207 14.82691 10.45430 -0.006699 -0.020498 -0.003582
3.69674 13.29508 17.06687 -0.018176 -0.009500 -0.017666
11.46727 5.48729 5.17937 0.005880 -0.011011 -0.008198
11.79743 5.71885 12.45735 -0.000046 0.039666 0.007382
8.91011 3.08400 16.63267 -0.003844 0.015420 -0.009583
9.62419 10.80142 6.32586 -0.001091 -0.026876 -0.002520
5.29369 6.93636 8.32920 0.011388 0.004621 -0.010883
7.29822 7.26856 15.09126 -0.008727 -0.008708 0.004134
6.03349 12.75884 10.27871 0.002437 0.004799 -0.012662
8.29211 12.63809 14.59022 0.006700 0.010652 0.012257
15.12542 0.64560 5.33749 -0.005035 -0.041538 0.001112
16.31538 2.76324 2.37798 -0.015045 -0.011225 0.013519
15.12496 2.45478 9.42950 -0.009530 0.009387 -0.020710
11.59956 3.11086 7.43432 0.006649 0.044734 -0.003200
12.11620 0.48372 10.77579 -0.008223 0.013125 -0.006159
14.36053 5.94560 13.76566 0.002278 -0.006169 0.003074
13.22032 16.40425 15.35208 -0.001477 -0.037995 -0.016925
15.03993 8.97477 12.08505 -0.006962 -0.023417 -0.008087
10.81264 12.32032 0.53326 -0.008530 0.012914 -0.006474
16.47976 14.48646 4.85843 -0.020728 0.012582 0.012837
13.72262 14.77258 1.45911 -0.004849 -0.001816 0.005322
0.21655 14.62743 14.29083 -0.003415 0.001432 -0.006749
6.49485 4.17473 7.20175 0.012960 -0.000443 -0.036914
7.38565 3.22159 6.01675 0.008999 -0.019469 -0.001769
7.49889 4.98257 5.98701 0.009470 0.007514 0.000752
3.57984 3.11840 15.11185 -0.005096 0.037258 0.023926
2.49293 2.01463 14.22207 0.034429 0.005671 0.022292
3.53728 1.38827 15.52226 -0.000471 -0.002068 0.010116
3.34824 7.01730 16.29735 -0.002098 -0.001042 -0.002606
2.51635 6.41922 14.82702 0.035798 -0.000620 0.019167
3.56702 5.33713 15.78377 -0.009663 -0.035671 0.018368
5.17035 8.86391 16.18746 0.004413 -0.009887 0.005404
4.92494 10.61197 16.36921 0.003726 0.007901 0.011764
3.63491 9.58806 15.68208 0.040082 0.003882 0.003377
0.39266 16.13625 6.39496 0.028519 0.002812 -0.000370
2.07569 16.57781 6.74963 0.002064 0.019515 -0.010640
1.70483 15.21486 5.66440 -0.002064 0.006536 0.018187
6.23458 7.38877 3.55513 0.008974 0.011308 0.005152
7.08687 6.70314 4.95060 0.000790 0.008058 -0.037725
7.99174 7.37191 3.58090 -0.010665 0.011486 0.006783
6.97203 9.63286 16.14896 -0.001282 -0.032089 0.000260
7.77757 10.45436 14.77901 -0.003049 -0.014637 0.016722
8.63983 10.14393 16.28076 -0.005151 -0.018831 -0.003001
7.23948 14.71392 1.21051 -0.000654 -0.010668 -0.001603
6.72950 16.41932 0.99392 0.010152 -0.001852 0.007977
8.46261 16.03602 1.32213 -0.035444 -0.004633 0.005113
16.19277 15.83225 7.67825 -0.002026 -0.025198 0.007202
15.68661 16.60933 9.16945 -0.000429 -0.013512 -0.021835
14.52613 16.41309 7.83846 0.028383 -0.012674 0.006909
12.24378 4.38708 2.49529 0.017932 0.008170 -0.009961
13.64100 5.51037 2.38390 -0.012542 0.026565 0.006756
12.65268 5.15216 0.93714 0.004826 0.005319 0.025223
16.97593 15.64625 16.79322 -0.034019 -0.000602 0.007007
15.30324 15.01772 16.85470 0.002382 -0.015300 0.015245
15.74970 16.42759 0.64528 0.000549 -0.005272 -0.011159
14.28272 2.02450 12.57794 -0.010427 -0.008953 0.007965
13.45553 3.07918 13.75170 -0.001453 -0.008448 -0.015443
12.50318 1.89990 12.82532 0.007870 -0.013489 0.006911
0.94175 7.50675 4.64707 0.015746 0.041618 -0.005834
1.39586 6.04728 3.73522 -0.011179 0.009547 0.010540
16.94584 6.79012 3.48738 0.025098 0.006665 0.017445
14.58006 9.86294 4.13082 0.016563 -0.008080 0.011092
15.37082 8.32154 4.53482 -0.016993 -0.055301 -0.014935
14.62101 9.29420 5.81496 0.019350 -0.005026 -0.032489
11.36239 14.31217 10.25273 -0.008736 0.021575 -0.007311
10.39662 12.85035 10.09533 0.003111 0.010687 0.000988
10.44819 13.69216 11.64106 0.015480 0.005292 -0.035402
15.69987 13.85363 2.26647 0.003393 0.014373 -0.003347
16.04826 12.24618 2.93418 -0.004296 -0.000732 -0.006791
14.59662 12.48790 1.95143 0.018671 0.006677 0.013544
13.41731 14.34059 12.71242 0.002106 -0.009798 0.013724
13.03246 16.05162 12.96722 0.005063 0.013386 0.007113
11.80033 14.95635 12.34413 0.038255 0.006920 0.005448
3.47313 11.59510 6.29816 0.027602 -0.006551 0.014019
5.24807 11.54216 6.11319 -0.019789 -0.007012 0.018031
4.50633 11.39812 7.73108 0.000022 -0.032939 -0.006656
9.17700 8.02016 9.41964 -0.034448 0.011902 -0.012872
8.09428 9.15366 8.57982 0.001843 0.048491 0.004202
7.49480 8.18438 9.94931 0.018569 0.008815 -0.029022
13.36039 16.35917 4.03797 -0.004335 0.008128 -0.012781
14.23771 16.93999 2.61097 -0.041874 0.002380 0.016751
12.98424 0.90524 3.38076 0.004202 0.043388 0.016187
13.68412 3.93224 6.20464 0.000242 -0.000212 -0.033679
13.68314 4.73821 4.63465 -0.016798 0.036006 -0.006938
12.90063 3.14788 4.80543 0.002485 0.006445 0.003775
15.82395 6.65478 7.02453 0.005755 0.017307 0.024625
11.00821 6.29842 8.15192 0.018862 0.008351 -0.007950
0.67816 9.18407 8.95139 -0.007126 0.007846 0.004658
16.11997 11.80387 11.10923 0.008757 0.001924 0.000944
10.12442 9.12447 13.40895 -0.005655 -0.088348 -0.021843
9.13236 6.40379 16.41355 0.025646 -0.036367 -0.056533
15.03428 6.88565 0.63696 0.017090 -0.006174 0.001363
10.67169 7.67856 15.43801 0.008197 -0.005154 0.004547
12.04914 7.05174 14.47708 -0.031438 -0.008952 0.031055
10.89124 5.91497 15.20591 -0.017618 -0.022445 -0.009706
-----------------------------------------------------------------------------------
total drift: 0.107647 -0.056099 0.064139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7905891740 eV
energy without entropy= -2279.8144634103 energy(sigma->0) = -2279.79854725
d Force = 0.3389199E-04[-0.534E-05, 0.731E-04] d Energy = 0.2651599E-04 0.738E-05
d Force =-0.1741783E+01[-0.174E+01,-0.174E+01] d Ewald =-0.1741782E+01-0.130E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2798560E-02 (-0.1662824E+00)
number of electron 1204.0000464 magnetization
augmentation part 54.0485824 magnetization
free energy = -0.227979339015E+04 energy without entropy= -0.227981704616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3210282E-02 (-0.4205930E-02)
number of electron 1204.0000464 magnetization
augmentation part 54.0533823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
0.9318
free energy = -0.227979660043E+04 energy without entropy= -0.227982029192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4624985E-03 (-0.1113815E-03)
number of electron 1204.0000464 magnetization
augmentation part 54.0526420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
1.0148 1.8430
free energy = -0.227979613794E+04 energy without entropy= -0.227981977327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1684631E-03 (-0.9247309E-04)
number of electron 1204.0000464 magnetization
augmentation part 54.0509796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.0008 0.8965 0.8965
free energy = -0.227979596947E+04 energy without entropy= -0.227981956110E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6692280E-06 (-0.2122713E-04)
number of electron 1204.0000464 magnetization
augmentation part 54.0514150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.2005 0.8194 0.9642 0.9642
free energy = -0.227979596880E+04 energy without entropy= -0.227981955862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3985348E-05 (-0.7037325E-05)
number of electron 1204.0000464 magnetization
augmentation part 54.0514150 magnetization
free energy = -0.227979596482E+04 energy without entropy= -0.227981954873E+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 -89.4641 2 -89.9276 3 -90.2686 4 -88.6298 5 -89.5924
6 -88.8496 7 -89.9781 8 -89.2181 9 -89.2160 10 -88.7917
11 -89.0151 12 -88.8330 13 -89.3790 14 -88.6904 15 -88.5401
16 -89.8354 17 -89.8739 18 -90.1026 19 -90.9758 20 -89.5703
21 -88.6120 22 -89.4403 23 -88.9650 24 -88.1640 25 -90.0840
26 -89.0180 27 -89.2486 28 -90.0169 29 -89.0608 30 -89.1260
31 -87.6456 32 -89.0981 33 -89.2904 34 -89.1348 35 -89.9744
36 -88.8077 37 -88.5072 38 -89.2515 39 -87.9474 40 -90.6114
41 -91.3418 42 -90.9143 43 -90.0747 44 -88.9573 45 -89.8183
46 -89.1461 47 -90.0779 48 -88.5159 49 -90.4570 50 -89.1066
51 -88.8486 52 -89.2893 53 -88.5237 54 -89.3323 55 -89.4275
56 -89.2425 57 -89.2021 58 -88.9363 59 -88.9988 60 -89.3727
61 -89.4288 62 -89.4359 63 -89.6771 64 -89.7450 65 -88.0540
66 -90.3809 67 -90.1780 68 -89.2593 69 -89.7875 70 -54.0092
71 -54.2174 72 -52.8011 73 -53.3886 74 -52.8290 75 -53.2889
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81 -53.3351 82 -53.1969 83 -52.8620 84 -52.8051 85 -53.0611
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91 -52.7699 92 -53.3426 93 -51.8591 94 -53.3418 95 -54.1702
96 -52.8379 97 -53.3911 98 -53.0683 99 -53.3251 100 -53.2365
101 -54.3641 102 -53.0970 103 -53.0507 104 -53.1183 105 -53.3295
106 -53.3105 107 -52.5432 108 -52.8540 109 -52.6947 110 -52.5033
111 -53.1059 112 -52.3865 113 -51.5640 114 -54.4928 115 -52.8032
116 -53.7034 117 -53.1572 118 -52.6296 119 -53.3279 120 -52.8436
121 -52.7669 122 -53.1346 123 -52.6170 124 -53.0826 125 -52.5979
126 -53.5789 127 -53.3638 128 -54.0339 129 -75.2742 130 -75.0134
131 -75.2707 132 -75.3985 133 -75.0346 134 -75.3477 135 -74.8915
136 -75.2073 137 -75.6792 138 -76.4965 139 -75.1541 140 -74.9084
141 -75.5419 142 -75.5318 143 -74.6015 144 -75.6535 145 -75.9451
146 -75.6339 147 -75.9489 148 -77.2588 149 -76.0796 150 -75.5126
151 -75.4929 152 -75.2996 153 -75.0962 154 -75.1872 155 -75.5274
156 -75.5188 157 -75.2554 158 -75.6085 159 -75.5472 160 -75.4043
161 -74.3571 162 -75.1326 163 -71.4855 164 -74.4040 165 -74.9544
166 -74.9600 167 -75.3088 168 -74.8152 169 -75.3761 170 -74.9954
171 -75.2205 172 -74.8659 173 -75.2313 174 -74.8971 175 -75.1199
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181 -76.0833 182 -77.2279 183 -75.6215 184 -75.5078 185 -75.1645
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201 -75.2482 202 -75.0925 203 -75.4576 204 -75.3875 205 -75.4036
206 -75.3307 207 -75.1374 208 -75.6012 209 -75.5670 210 -75.3588
211 -75.3982 212 -75.4903 213 -75.3437 214 -75.3090 215 -75.5076
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376 -38.8914 377 -39.7130 378 -36.3010 379 -36.4682 380 -36.1629
E-fermi : 0.8445 XC(G=0): -7.2187 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5282.10724 -8345.64451 -4980.58785 653.55014 -1718.18166 961.63234
Hartree 12938.53465 10472.04513 12476.35683 418.74031 -1720.17362 467.53064
E(xc) -4968.26193 -4970.11983 -4967.03769 1.46179 0.61452 1.37963
Local -22614.98728-17133.22659-22373.94929 -1038.34988 3490.75449 -1353.98150
n-local -576.23283 -580.80525 -539.07254 -12.25142 -3.95428 6.93699
augment 254.41380 256.90697 245.50587 0.64096 -2.25247 -5.09073
Kinetic 19039.33636 19139.19023 18900.01550 -20.17732 -37.44014 -105.09677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -194.6003658 -146.9497726 -224.0650873 3.6145757 9.3668286 -26.6893956
in kB -62.1210490 -46.9098503 -71.5268865 1.1538582 2.9901137 -8.5198876
external PRESSURE = -60.1859286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.196E+02 0.131E+02 0.237E+02 -.679E-12 -.995E-12 0.143E-11 0.197E+02 -.131E+02 -.236E+02 -.147E-01 0.116E-01 -.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68620 1.46888 17.06855 -0.009418 0.013321 -0.010482
4.51034 1.46471 6.59419 0.008013 -0.003215 0.025671
16.87315 4.69575 0.69031 0.009160 -0.014384 0.013957
5.33696 4.10134 5.05437 0.015984 0.008777 -0.006027
1.70060 1.80358 9.00236 -0.002712 0.009823 -0.018942
4.82150 1.78817 13.46029 0.005010 0.022358 0.035907
1.63863 4.64683 10.61485 0.012508 0.008629 0.010650
4.62614 4.59564 11.99036 0.005448 -0.001590 -0.006510
0.30525 7.84591 17.00467 -0.007359 0.004527 0.000107
4.34617 7.09475 6.15244 -0.009638 0.005209 0.004392
1.16423 10.18025 2.23091 -0.003585 -0.002499 0.008515
4.20711 9.44429 3.76082 0.004397 0.001341 -0.010240
1.48066 6.40973 7.93515 -0.007188 0.010522 0.004081
4.95654 6.80262 14.42860 -0.010223 -0.021669 0.012245
5.08590 9.93168 13.85955 -0.012729 -0.003755 0.007332
1.38341 13.18433 0.04892 0.005079 0.001865 0.000346
4.49325 13.70941 7.05625 -0.000026 -0.000964 0.005026
1.69010 15.80280 2.19803 -0.008136 0.003134 -0.003614
4.13536 15.90163 4.64772 -0.014626 -0.007532 -0.001620
1.47576 14.51915 7.97966 0.008919 0.010330 0.005476
4.43250 12.96010 14.78917 -0.012697 0.000384 -0.006205
1.60968 16.09978 10.72735 0.001819 -0.000015 0.002237
4.64679 15.78053 12.37460 0.004039 -0.005810 -0.003654
6.90941 2.09252 15.69744 -0.011337 0.009427 -0.030679
9.98486 1.58795 6.54471 -0.022555 -0.009543 0.004734
7.06023 5.20256 2.94425 -0.000098 -0.012181 -0.019243
9.74734 4.03548 4.27840 -0.007565 -0.005124 -0.006883
7.27047 1.44464 8.43007 -0.011981 0.016042 -0.017007
9.88086 2.02794 14.62210 0.006669 0.055420 -0.005240
7.52126 4.31472 9.99922 0.030176 0.017506 0.029723
9.80778 4.35099 12.43536 -0.074323 0.126012 0.125564
7.22457 6.95973 0.32709 -0.004757 -0.015160 -0.002441
9.98537 7.31150 5.66117 0.009299 -0.007284 0.022515
6.98681 9.83985 2.01824 -0.010878 -0.048371 0.030069
9.74012 10.12438 3.88911 -0.004850 0.009365 -0.006693
7.64856 6.81888 7.90007 0.016586 0.022263 -0.011092
7.64183 11.11905 11.31743 0.022262 0.013815 0.017741
10.27138 11.31389 12.86460 0.002591 0.009790 -0.067827
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2.07564 16.57949 6.74897 -0.011989 -0.004812 -0.012373
1.70476 15.21448 5.66507 0.000015 0.005569 0.009807
6.23472 7.39011 3.55544 0.018616 -0.001556 0.007344
7.08690 6.70346 4.94988 0.001441 0.003753 -0.012239
7.99167 7.37336 3.58127 -0.016228 0.000260 0.007420
6.97204 9.63064 16.14894 0.015807 -0.008037 -0.008095
7.77758 10.45357 14.77927 -0.002166 -0.013851 0.004203
8.63996 10.14252 16.28069 -0.006780 -0.015222 -0.003973
7.23959 14.71313 1.21077 -0.000408 -0.003052 -0.007777
6.72996 16.42000 0.99432 0.001648 -0.000610 -0.005512
8.46172 16.03635 1.32220 0.009285 0.003153 -0.007296
16.19281 15.82998 7.67861 -0.020470 0.008256 0.018825
15.68662 16.60851 9.16932 0.000034 -0.013115 -0.008289
14.52661 16.41195 7.83867 0.013884 -0.014175 0.005662
12.24389 4.38698 2.49529 0.006360 0.007951 0.000029
13.64028 5.51252 2.38434 -0.021835 0.008299 0.000635
12.65255 5.15300 0.93794 -0.001323 0.006712 0.014283
16.97519 15.64577 16.79357 -0.000068 -0.004988 0.006891
15.30352 15.01612 16.85581 0.021548 0.025194 0.009942
15.74971 16.42789 0.64496 0.001711 -0.002949 -0.002595
14.28257 2.02326 12.57830 -0.009494 -0.003719 0.008180
13.45553 3.07940 13.75135 -0.001567 -0.010372 -0.012751
12.50353 1.89846 12.82572 0.013613 -0.001568 0.006789
0.94240 7.50931 4.64640 0.002105 -0.002875 -0.020120
1.39554 6.04703 3.73556 -0.002318 0.010285 0.004826
16.94651 6.79071 3.48773 0.006721 0.010894 -0.002070
14.58066 9.86338 4.13116 0.006815 -0.006809 0.000166
15.36963 8.31883 4.53444 -0.025788 -0.001468 -0.000297
14.62160 9.29406 5.81410 -0.004070 -0.008112 0.000251
11.36169 14.31426 10.25244 -0.016831 -0.017700 0.006793
10.39664 12.85033 10.09532 -0.005910 0.013245 -0.005299
10.44845 13.69310 11.63989 -0.004835 0.007480 -0.004568
15.69974 13.85467 2.26654 -0.002566 -0.006500 0.002475
16.04780 12.24558 2.93388 0.006622 -0.002102 -0.004951
14.59717 12.48756 1.95180 0.003152 -0.000499 -0.007752
13.41712 14.33963 12.71300 -0.001490 0.002896 0.014289
13.03267 16.05281 12.96719 0.003539 0.000880 0.005934
11.80162 14.95639 12.34437 -0.014205 -0.002448 0.010237
3.47367 11.59409 6.29837 0.014543 -0.009808 0.008281
5.24786 11.54108 6.11343 -0.008574 -0.011610 0.009785
4.50636 11.39534 7.73121 -0.000311 -0.021905 -0.017636
9.17607 8.02042 9.41944 -0.007025 0.010992 -0.002798
8.09444 9.15666 8.58054 0.003697 -0.003127 0.021958
7.49518 8.18474 9.94874 0.001589 0.010125 -0.004617
13.36034 16.35886 4.03743 -0.003721 0.008129 -0.003860
14.23632 16.93986 2.61121 0.007501 0.004681 -0.005679
12.98479 0.90739 3.38132 0.016063 -0.002333 0.007577
13.68414 3.93239 6.20377 -0.004257 0.004250 0.004244
13.68234 4.73986 4.63489 -0.015083 0.004022 0.004049
12.90042 3.14749 4.80570 -0.001870 0.010751 0.003205
15.82393 6.65567 7.02575 -0.001734 -0.019445 -0.026940
11.00891 6.29789 8.15178 0.005991 0.004538 0.000676
0.67776 9.18547 8.95190 -0.016914 -0.012322 0.006219
16.12048 11.80417 11.10868 0.006184 0.001857 0.002794
10.12405 9.12049 13.40877 -0.003594 0.064524 0.047365
9.13345 6.40262 16.41182 -0.020638 0.037349 0.063330
15.03561 6.88511 0.63713 0.001038 0.004428 0.003854
10.67236 7.67918 15.43810 0.009654 -0.016125 0.004667
12.04823 7.05173 14.47792 -0.001673 -0.003573 -0.009709
10.89066 5.91335 15.20534 -0.000444 0.028669 -0.011569
-----------------------------------------------------------------------------------
total drift: 0.082167 -0.070672 0.077275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7959648180 eV
energy without entropy= -2279.8195487330 energy(sigma->0) = -2279.80382612
d Force = 0.5378172E-02[-0.107E-02, 0.118E-01] d Energy = 0.5375644E-02 0.253E-05
d Force = 0.2401758E+02[ 0.240E+02, 0.240E+02] d Ewald = 0.2401757E+02 0.102E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005376 1 .order -0.005378 -0.011824 0.001068
(g-gl).g = 0.175E-01 g.g = 0.174E-01 gl.gl = 0.225E-01
g(Force) = 0.174E-01 g(Stress)= 0.000E+00 ortho = 0.109E-03
gamma = 0.77684
trial = 0.67579
opt step = 0.61981 (harmonic = 0.61981) maximal distance =0.00376528
next E = -2279.796012 (d E = -0.00542)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1232949E-04 (-0.1120860E-02)
number of electron 1204.0000464 magnetization
augmentation part 54.0527368 magnetization
free energy = -0.227979598113E+04 energy without entropy= -0.227981956953E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2168851E-04 (-0.2777980E-04)
number of electron 1204.0000464 magnetization
augmentation part 54.0523574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8480
0.8480
free energy = -0.227979600282E+04 energy without entropy= -0.227981958545E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.2703920E-05 (-0.7397491E-06)
number of electron 1204.0000464 magnetization
augmentation part 54.0523574 magnetization
free energy = -0.227979600012E+04 energy without entropy= -0.227981958306E+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 -89.4640 2 -89.9276 3 -90.2683 4 -88.6296 5 -89.5931
6 -88.8498 7 -89.9773 8 -89.2175 9 -89.2159 10 -88.7918
11 -89.0152 12 -88.8331 13 -89.3785 14 -88.6901 15 -88.5402
16 -89.8358 17 -89.8741 18 -90.1028 19 -90.9753 20 -89.5701
21 -88.6128 22 -89.4398 23 -88.9646 24 -88.1630 25 -90.0840
26 -89.0175 27 -89.2485 28 -90.0165 29 -89.0598 30 -89.1255
31 -87.6440 32 -89.0983 33 -89.2904 34 -89.1346 35 -89.9749
36 -88.8073 37 -88.5074 38 -89.2523 39 -87.9471 40 -90.6118
41 -91.3422 42 -90.9143 43 -90.0748 44 -88.9573 45 -89.8183
46 -89.1461 47 -90.0780 48 -88.5154 49 -90.4568 50 -89.1066
51 -88.8482 52 -89.2892 53 -88.5232 54 -89.3320 55 -89.4273
56 -89.2424 57 -89.2023 58 -88.9364 59 -88.9985 60 -89.3729
61 -89.4289 62 -89.4365 63 -89.6771 64 -89.7448 65 -88.0538
66 -90.3809 67 -90.1780 68 -89.2594 69 -89.7873 70 -54.0094
71 -54.2172 72 -52.8010 73 -53.3894 74 -52.8282 75 -53.2888
76 -53.0549 77 -53.0373 78 -54.7232 79 -52.6931 80 -52.9285
81 -53.3349 82 -53.1970 83 -52.8623 84 -52.8044 85 -53.0618
86 -53.1564 87 -52.2141 88 -52.4421 89 -53.6247 90 -53.0603
91 -52.7703 92 -53.3425 93 -51.8598 94 -53.3416 95 -54.1702
96 -52.8372 97 -53.3912 98 -53.0681 99 -53.3249 100 -53.2365
101 -54.3643 102 -53.0968 103 -53.0508 104 -53.1178 105 -53.3296
106 -53.3102 107 -52.5432 108 -52.8538 109 -52.6946 110 -52.5035
111 -53.1057 112 -52.3862 113 -51.5640 114 -54.4934 115 -52.8027
116 -53.7032 117 -53.1572 118 -52.6290 119 -53.3278 120 -52.8437
121 -52.7670 122 -53.1348 123 -52.6173 124 -53.0826 125 -52.5976
126 -53.5788 127 -53.3638 128 -54.0337 129 -75.2734 130 -75.0131
131 -75.2720 132 -75.3988 133 -75.0345 134 -75.3471 135 -74.8903
136 -75.2072 137 -75.6789 138 -76.4963 139 -75.1538 140 -74.9096
141 -75.5415 142 -75.5311 143 -74.6012 144 -75.6533 145 -75.9446
146 -75.6340 147 -75.9478 148 -77.2588 149 -76.0797 150 -75.5136
151 -75.4935 152 -75.2988 153 -75.0964 154 -75.1872 155 -75.5277
156 -75.5185 157 -75.2557 158 -75.6093 159 -75.5479 160 -75.4037
161 -74.3562 162 -75.1320 163 -71.4862 164 -74.4046 165 -74.9559
166 -74.9589 167 -75.3082 168 -74.8155 169 -75.3773 170 -74.9961
171 -75.2217 172 -74.8652 173 -75.2305 174 -74.8976 175 -75.1204
176 -75.0957 177 -74.6374 178 -73.5115 179 -76.0388 180 -75.9800
181 -76.0837 182 -77.2293 183 -75.6220 184 -75.5086 185 -75.1641
186 -75.3750 187 -75.0554 188 -75.3549 189 -74.1596 190 -75.8129
191 -76.4708 192 -75.6902 193 -74.8646 194 -75.4803 195 -74.9977
196 -75.3754 197 -75.4470 198 -75.3886 199 -75.4677 200 -75.3370
201 -75.2485 202 -75.0926 203 -75.4566 204 -75.3875 205 -75.4053
206 -75.3315 207 -75.1371 208 -75.6018 209 -75.5678 210 -75.3570
211 -75.3985 212 -75.4899 213 -75.3438 214 -75.3096 215 -75.5081
216 -75.1484 217 -36.7556 218 -35.7999 219 -35.1312 220 -36.9502
221 -35.7392 222 -37.0485 223 -35.1344 224 -35.0205 225 -35.4243
226 -34.8906 227 -33.9706 228 -35.2629 229 -37.6261 230 -35.2060
231 -35.4018 232 -35.3959 233 -36.6285 234 -36.6193 235 -35.5876
236 -35.9841 237 -35.3929 238 -37.6459 239 -37.9668 240 -36.8996
241 -37.1634 242 -36.7016 243 -37.0658 244 -37.0028 245 -37.0113
246 -36.5593 247 -36.7784 248 -37.2053 249 -37.0715 250 -36.5505
251 -36.8750 252 -36.9000 253 -37.0622 254 -36.1662 255 -36.1098
256 -36.8578 257 -36.9874 258 -36.4377 259 -37.1132 260 -36.0697
261 -37.3157 262 -38.0596 263 -36.8380 264 -37.2304 265 -36.9644
266 -37.0937 267 -37.1342 268 -36.9881 269 -36.8157 270 -37.1894
271 -37.2817 272 -36.9264 273 -37.7231 274 -37.9205 275 -36.9451
276 -37.1706 277 -36.8102 278 -37.2082 279 -36.9349 280 -37.0289
281 -36.4799 282 -36.5880 283 -37.2216 284 -37.0657 285 -36.7285
286 -36.7920 287 -36.8071 288 -37.0882 289 -36.1461 290 -36.5887
291 -36.8725 292 -36.9824 293 -36.3380 294 -37.0386 295 -36.0932
296 -37.3792 297 -38.2116 298 -36.8846 299 -37.1055 300 -36.9005
301 -37.1046 302 -37.2477 303 -36.9905 304 -36.9812 305 -37.1488
306 -37.3919 307 -37.1439 308 -36.5495 309 -36.5234 310 -36.6369
311 -36.7525 312 -36.6966 313 -36.7759 314 -36.5734 315 -36.5894
316 -36.6344 317 -36.3019 318 -36.1647 319 -36.4834 320 -37.0317
321 -36.9327 322 -37.1151 323 -36.3072 324 -36.4185 325 -36.3806
326 -35.5247 327 -35.5121 328 -35.4969 329 -37.6514 330 -38.0364
331 -38.0022 332 -36.8287 333 -36.6850 334 -36.8047 335 -37.5363
336 -37.4050 337 -37.1479 338 -37.1160 339 -37.1122 340 -37.2795
341 -36.4691 342 -36.5592 343 -36.4313 344 -37.1381 345 -37.1907
346 -37.2269 347 -36.6290 348 -36.6476 349 -36.6046 350 -36.6632
351 -36.5730 352 -36.5231 353 -36.9819 354 -36.9235 355 -36.8969
356 -36.5068 357 -36.6080 358 -36.4686 359 -36.8177 360 -36.8361
361 -36.9732 362 -36.4036 363 -36.4956 364 -36.4792 365 -37.3769
366 -37.5866 367 -37.5092 368 -37.1139 369 -37.1800 370 -37.2974
371 -39.1676 372 -36.6775 373 -36.9772 374 -39.7252 375 -39.5130
376 -38.8944 377 -39.7136 378 -36.3005 379 -36.4665 380 -36.1633
E-fermi : 0.8435 XC(G=0): -7.2186 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6285 2.00000
2 -21.1945 2.00000
3 -20.6379 2.00000
4 -20.5055 2.00000
5 -20.4874 2.00000
6 -20.3945 2.00000
7 -20.3167 2.00000
8 -20.2628 2.00000
9 -20.2352 2.00000
10 -20.2051 2.00000
11 -20.1771 2.00000
12 -20.1435 2.00000
13 -20.1251 2.00000
14 -20.0855 2.00000
15 -20.0757 2.00000
16 -20.0618 2.00000
17 -20.0045 2.00000
18 -19.9072 2.00000
19 -19.8608 2.00000
20 -19.8198 2.00000
21 -19.7892 2.00000
22 -19.7642 2.00000
23 -19.7266 2.00000
24 -19.7049 2.00000
25 -19.6830 2.00000
26 -19.6655 2.00000
27 -19.6365 2.00000
28 -19.6270 2.00000
29 -19.6031 2.00000
30 -19.6001 2.00000
31 -19.5682 2.00000
32 -19.5464 2.00000
33 -19.4942 2.00000
34 -19.4600 2.00000
35 -19.4528 2.00000
36 -19.4279 2.00000
37 -19.4054 2.00000
38 -19.3826 2.00000
39 -19.3391 2.00000
40 -19.3179 2.00000
41 -19.2925 2.00000
42 -19.2809 2.00000
43 -19.2701 2.00000
44 -19.2631 2.00000
45 -19.2173 2.00000
46 -19.2080 2.00000
47 -19.1747 2.00000
48 -19.1645 2.00000
49 -19.1621 2.00000
50 -19.1287 2.00000
51 -19.1124 2.00000
52 -19.1049 2.00000
53 -19.0910 2.00000
54 -19.0696 2.00000
55 -19.0456 2.00000
56 -19.0306 2.00000
57 -19.0140 2.00000
58 -19.0046 2.00000
59 -18.9898 2.00000
60 -18.9642 2.00000
61 -18.9464 2.00000
62 -18.9322 2.00000
63 -18.9269 2.00000
64 -18.9226 2.00000
65 -18.8870 2.00000
66 -18.8476 2.00000
67 -18.8403 2.00000
68 -18.8358 2.00000
69 -18.8285 2.00000
70 -18.7808 2.00000
71 -18.7741 2.00000
72 -18.7569 2.00000
73 -18.7488 2.00000
74 -18.7176 2.00000
75 -18.6850 2.00000
76 -18.6454 2.00000
77 -18.6145 2.00000
78 -18.6068 2.00000
79 -18.5906 2.00000
80 -18.5585 2.00000
81 -18.4673 2.00000
82 -18.3412 2.00000
83 -18.3249 2.00000
84 -18.2773 2.00000
85 -18.0402 2.00000
86 -17.9478 2.00000
87 -17.1732 2.00000
88 -15.0860 2.00000
89 -13.6064 2.00000
90 -13.5218 2.00000
91 -13.2269 2.00000
92 -13.0351 2.00000
93 -12.9343 2.00000
94 -12.8376 2.00000
95 -12.7556 2.00000
96 -12.7198 2.00000
97 -12.7148 2.00000
98 -12.6618 2.00000
99 -12.6069 2.00000
100 -12.5516 2.00000
101 -12.5081 2.00000
102 -12.4696 2.00000
103 -12.4454 2.00000
104 -12.4087 2.00000
105 -12.3856 2.00000
106 -12.3604 2.00000
107 -12.3256 2.00000
108 -12.2972 2.00000
109 -12.2731 2.00000
110 -12.2553 2.00000
111 -12.2105 2.00000
112 -12.2055 2.00000
113 -12.1783 2.00000
114 -12.1249 2.00000
115 -12.1180 2.00000
116 -12.0898 2.00000
117 -12.0813 2.00000
118 -12.0446 2.00000
119 -12.0262 2.00000
120 -11.9728 2.00000
121 -11.9620 2.00000
122 -11.9270 2.00000
123 -11.8962 2.00000
124 -11.8896 2.00000
125 -11.8712 2.00000
126 -11.8481 2.00000
127 -11.8250 2.00000
128 -11.8116 2.00000
129 -11.8077 2.00000
130 -11.7788 2.00000
131 -11.7331 2.00000
132 -11.7141 2.00000
133 -11.6995 2.00000
134 -11.6635 2.00000
135 -11.6018 2.00000
136 -11.5814 2.00000
137 -11.5705 2.00000
138 -11.5545 2.00000
139 -11.5089 2.00000
140 -11.4891 2.00000
141 -11.4175 2.00000
142 -11.3959 2.00000
143 -11.3736 2.00000
144 -11.3026 2.00000
145 -11.1450 2.00000
146 -11.0320 2.00000
147 -11.0296 2.00000
148 -10.6150 2.00000
149 -10.4616 2.00000
150 -10.3619 2.00000
151 -10.1228 2.00000
152 -10.0733 2.00000
153 -10.0394 2.00000
154 -9.8637 2.00000
155 -9.8114 2.00000
156 -9.7967 2.00000
157 -9.7556 2.00000
158 -9.6234 2.00000
159 -9.5740 2.00000
160 -9.4613 2.00000
161 -9.4524 2.00000
162 -9.3782 2.00000
163 -9.3561 2.00000
164 -9.3136 2.00000
165 -9.2772 2.00000
166 -9.1741 2.00000
167 -9.1560 2.00000
168 -9.1382 2.00000
169 -9.0500 2.00000
170 -8.9574 2.00000
171 -8.9446 2.00000
172 -8.8964 2.00000
173 -8.8570 2.00000
174 -8.8086 2.00000
175 -8.7768 2.00000
176 -8.7063 2.00000
177 -8.6693 2.00000
178 -8.6223 2.00000
179 -8.5614 2.00000
180 -8.4242 2.00000
181 -8.3748 2.00000
182 -8.3052 2.00000
183 -8.2539 2.00000
184 -8.1932 2.00000
185 -8.1602 2.00000
186 -8.1476 2.00000
187 -8.0713 2.00000
188 -8.0568 2.00000
189 -8.0048 2.00000
190 -7.9542 2.00000
191 -7.9343 2.00000
192 -7.8899 2.00000
193 -7.8152 2.00000
194 -7.7549 2.00000
195 -7.7158 2.00000
196 -7.6769 2.00000
197 -7.6360 2.00000
198 -7.6076 2.00000
199 -7.5627 2.00000
200 -7.5432 2.00000
201 -7.5156 2.00000
202 -7.4897 2.00000
203 -7.4550 2.00000
204 -7.4083 2.00000
205 -7.3845 2.00000
206 -7.3158 2.00000
207 -7.3098 2.00000
208 -7.2653 2.00000
209 -7.2397 2.00000
210 -7.2202 2.00000
211 -7.1801 2.00000
212 -7.1606 2.00000
213 -7.1168 2.00000
214 -7.0930 2.00000
215 -7.0639 2.00000
216 -7.0264 2.00000
217 -7.0000 2.00000
218 -6.9638 2.00000
219 -6.9362 2.00000
220 -6.9000 2.00000
221 -6.8606 2.00000
222 -6.7859 2.00000
223 -6.7571 2.00000
224 -6.7216 2.00000
225 -6.6783 2.00000
226 -6.6678 2.00000
227 -6.6556 2.00000
228 -6.6380 2.00000
229 -6.6205 2.00000
230 -6.5817 2.00000
231 -6.5597 2.00000
232 -6.5159 2.00000
233 -6.4695 2.00000
234 -6.4545 2.00000
235 -6.3831 2.00000
236 -6.3290 2.00000
237 -6.3013 2.00000
238 -6.2682 2.00000
239 -6.2039 2.00000
240 -6.1454 2.00000
241 -6.1343 2.00000
242 -6.1065 2.00000
243 -6.0782 2.00000
244 -6.0475 2.00000
245 -6.0249 2.00000
246 -6.0149 2.00000
247 -5.9884 2.00000
248 -5.9830 2.00000
249 -5.9468 2.00000
250 -5.8880 2.00000
251 -5.8679 2.00000
252 -5.8342 2.00000
253 -5.8070 2.00000
254 -5.7652 2.00000
255 -5.7570 2.00000
256 -5.7343 2.00000
257 -5.7195 2.00000
258 -5.7128 2.00000
259 -5.6982 2.00000
260 -5.6888 2.00000
261 -5.6704 2.00000
262 -5.6409 2.00000
263 -5.6238 2.00000
264 -5.6046 2.00000
265 -5.5850 2.00000
266 -5.5577 2.00000
267 -5.5547 2.00000
268 -5.5232 2.00000
269 -5.5066 2.00000
270 -5.4931 2.00000
271 -5.4745 2.00000
272 -5.4621 2.00000
273 -5.4374 2.00000
274 -5.4274 2.00000
275 -5.4174 2.00000
276 -5.4082 2.00000
277 -5.3881 2.00000
278 -5.3807 2.00000
279 -5.3684 2.00000
280 -5.3404 2.00000
281 -5.3272 2.00000
282 -5.2995 2.00000
283 -5.2839 2.00000
284 -5.2696 2.00000
285 -5.2655 2.00000
286 -5.2535 2.00000
287 -5.2402 2.00000
288 -5.2212 2.00000
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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 1014.70409 1014.70409 1014.70409
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Hartree 12939.56711 10472.24351 12477.01110 418.81792 -1720.58783 467.45816
E(xc) -4968.28978 -4970.15134 -4967.06566 1.46220 0.61376 1.37970
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Kinetic 19039.34851 19139.56902 18900.06719 -20.17697 -37.44845 -105.10784
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -194.5494929 -146.6889032 -224.0040924 3.6033803 9.4087810 -26.6931305
in kB -62.1048092 -46.8265746 -71.5074154 1.1502844 3.0035059 -8.5210799
external PRESSURE = -60.1462664 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
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0.232E+02 -.574E+02 -.646E+02 -.217E+02 0.619E+02 0.709E+02 -.148E+01 -.444E+01 -.637E+01 0.143E-04 0.231E-03 0.401E-04
0.801E+01 0.237E+02 -.405E+02 -.118E+02 -.270E+02 0.429E+02 0.378E+01 0.333E+01 -.238E+01 0.229E-03 0.115E-03 -.353E-03
-.339E+02 -.595E+02 -.104E+02 0.373E+02 0.637E+02 0.923E+01 -.342E+01 -.428E+01 0.114E+01 -.492E-06 0.159E-03 0.191E-04
-.221E+02 -.209E+01 0.909E+02 0.209E+02 0.470E+01 -.987E+02 0.118E+01 -.262E+01 0.778E+01 -.223E-04 0.123E-03 0.589E-04
0.222E+01 0.102E+03 0.408E+02 -.237E+01 -.109E+03 -.441E+02 0.142E+00 0.754E+01 0.335E+01 -.160E-03 0.384E-03 -.525E-04
-.290E+02 0.481E+02 0.636E+02 0.316E+02 -.521E+02 -.702E+02 -.258E+01 0.404E+01 0.668E+01 -.127E-03 0.779E-04 0.311E-05
-.574E+02 0.475E+02 0.107E+02 0.636E+02 -.519E+02 -.132E+02 -.623E+01 0.438E+01 0.260E+01 0.164E-03 0.932E-06 0.111E-03
0.369E+02 -.317E+02 0.119E+02 -.407E+02 0.358E+02 -.115E+02 0.386E+01 -.415E+01 -.384E+00 0.667E-05 0.495E-03 0.138E-03
-.208E+02 -.292E+01 0.599E+02 0.239E+02 0.382E+01 -.644E+02 -.311E+01 -.905E+00 0.447E+01 0.262E-04 0.281E-03 0.328E-03
0.187E+02 0.427E+02 0.996E+01 -.215E+02 -.476E+02 -.110E+02 0.282E+01 0.497E+01 0.103E+01 0.739E-04 0.125E-03 0.215E-03
-----------------------------------------------------------------------------------------------
-.197E+02 0.131E+02 0.238E+02 0.116E-11 0.135E-11 -.163E-11 0.198E+02 -.132E+02 -.237E+02 -.431E-02 0.182E-01 -.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68615 1.46888 17.06855 -0.008336 0.013814 -0.009798
4.51038 1.46482 6.59431 0.006835 -0.005287 0.021266
16.87315 4.69576 0.69027 0.008954 -0.014370 0.013596
5.33696 4.10143 5.05437 0.016463 0.006486 -0.005659
1.70063 1.80354 9.00226 -0.003862 0.010430 -0.014741
4.82151 1.78818 13.46034 0.005132 0.022177 0.032769
1.63863 4.64675 10.61486 0.012925 0.010043 0.010163
4.62613 4.59557 11.99031 0.005792 0.002118 -0.004123
0.30527 7.84589 17.00466 -0.008326 0.004433 0.000865
4.34619 7.09468 6.15247 -0.009143 0.005380 0.002445
1.16421 10.18028 2.23094 -0.003010 -0.002945 0.007047
4.20715 9.44418 3.76075 0.003910 0.001972 -0.008455
1.48069 6.40973 7.93516 -0.007622 0.010589 0.005581
4.95657 6.80260 14.42863 -0.010265 -0.021084 0.010571
5.08589 9.93168 13.85955 -0.012539 -0.005102 0.007477
1.38340 13.18432 0.04892 0.004626 0.002165 0.000799
4.49324 13.70948 7.05629 -0.000303 -0.000929 0.003300
1.69012 15.80281 2.19801 -0.007671 0.003016 -0.003670
4.13538 15.90171 4.64776 -0.014745 -0.007846 -0.002195
1.47580 14.51912 7.97964 0.007512 0.011192 0.006015
4.43247 12.96008 14.78909 -0.010034 0.000283 -0.004159
1.60969 16.09986 10.72733 0.001223 -0.002586 0.003311
4.64684 15.78062 12.37460 0.004034 -0.006287 -0.003953
6.90938 2.09256 15.69726 -0.010428 0.008824 -0.025114
9.98480 1.58794 6.54474 -0.020664 -0.009360 0.003930
7.06025 5.20258 2.94426 -0.001055 -0.010856 -0.019189
9.74730 4.03555 4.27844 -0.007831 -0.006114 -0.006871
7.27048 1.44472 8.43003 -0.011544 0.012075 -0.016086
9.88095 2.02804 14.62206 0.003925 0.049890 -0.002653
7.52134 4.31473 9.99932 0.025301 0.016618 0.023666
9.80764 4.35112 12.43544 -0.064291 0.110900 0.112673
7.22452 6.95979 0.32701 -0.002319 -0.015650 -0.000831
9.98534 7.31138 5.66118 0.009295 -0.005466 0.021977
6.98682 9.83974 2.01835 -0.010685 -0.046463 0.026416
9.74017 10.12430 3.88904 -0.005150 0.009147 -0.007801
7.64855 6.81882 7.90000 0.015024 0.022347 -0.009210
7.64174 11.11907 11.31746 0.021006 0.012988 0.017703
10.27141 11.31400 12.86446 0.000720 0.007322 -0.061725
7.18792 12.13224 16.60702 -0.000374 0.006302 0.020511
10.24615 13.17722 6.59012 0.007649 -0.000659 0.001481
7.11902 15.88892 3.33221 0.024164 0.003161 0.007294
9.99110 15.90244 4.69604 0.005152 0.005960 -0.010257
7.47280 13.57439 8.61635 -0.003040 -0.019739 -0.013064
10.23295 13.72044 14.77691 0.006496 -0.026671 -0.019128
7.35800 16.05789 10.60642 0.006648 0.001598 0.027951
9.58751 16.42098 13.01203 -0.012283 0.043509 -0.032008
12.33967 1.14558 16.71723 -0.001215 0.006799 -0.017472
15.96922 1.30894 7.52787 0.023936 0.001188 0.003617
14.07281 3.23746 1.49081 0.000750 -0.000919 -0.000432
15.38267 2.97490 4.65400 -0.007982 0.005685 0.000830
12.91598 1.78886 8.96046 0.006141 0.016686 0.000616
15.45831 0.15235 15.57594 -0.016511 -0.016408 -0.014961
13.02811 3.84766 11.43426 0.006301 0.012512 0.014403
15.90146 4.99064 12.26885 -0.009171 0.001424 -0.015152
13.26700 7.98001 16.96552 -0.010687 -0.031071 -0.023860
16.99848 5.49104 5.58019 0.031927 0.005125 0.000092
12.13475 10.50405 1.54135 -0.006418 -0.000419 -0.000579
16.80015 10.25181 5.16220 -0.007087 -0.020425 0.000725
15.29644 8.13057 14.39452 -0.010369 0.005758 0.011160
12.36153 12.07747 11.09677 0.005062 -0.005577 0.002882
14.92951 11.21414 12.94017 -0.006455 0.005010 -0.014076
12.62945 13.50646 16.82978 0.010781 -0.004259 0.009612
16.03471 13.01215 6.80171 0.007209 0.004556 0.009075
11.95284 16.18004 2.01772 0.002093 0.006949 0.014833
14.35903 13.34990 4.31061 0.012994 0.001150 -0.013295
13.17645 13.18680 8.48985 0.010101 -0.004389 -0.014261
15.66417 13.21646 15.27822 0.006213 0.003525 -0.000030
13.64262 15.69406 10.68265 -0.005175 -0.018629 0.015844
16.18678 15.87294 12.73773 0.010328 -0.004337 -0.011780
1.37132 0.56596 1.55495 -0.003230 0.003421 0.001613
0.90825 3.39884 0.01682 0.007346 0.012014 0.004620
4.03427 5.40118 5.37743 0.006430 -0.009480 -0.005068
3.22625 2.13338 7.87296 -0.004337 -0.016730 0.004614
5.82141 4.99895 10.58488 0.002477 -0.010278 0.015945
17.04966 9.07056 1.25888 0.008455 -0.005739 -0.011828
2.78323 9.16601 2.49744 0.003310 0.018184 0.014204
2.83313 7.53069 7.26880 -0.008212 -0.010180 0.003461
17.14502 8.34975 9.18201 0.006352 0.006057 -0.001817
3.99305 11.50133 13.55595 0.003675 -0.000604 0.002573
6.45312 10.07649 12.44511 0.001859 0.015656 0.008208
16.95451 8.46533 15.28051 -0.019629 -0.009402 0.012179
1.45356 11.97097 1.55358 0.002520 -0.001031 -0.002818
4.82165 14.73553 14.00164 -0.000063 0.004746 -0.007870
3.14786 15.25516 11.37002 -0.003789 -0.002385 0.000341
3.05004 12.91556 16.24636 -0.018035 0.023131 -0.012184
10.49066 5.73233 4.71965 0.003028 0.009486 0.000748
11.52729 4.93548 11.72965 0.015932 -0.011948 -0.004502
8.57100 2.90922 15.59875 0.001029 -0.030210 0.008732
10.16019 11.40557 5.56954 -0.005087 -0.005650 -0.014254
5.82281 7.23961 7.40122 0.009285 -0.024989 -0.010567
6.51075 6.71390 15.63886 -0.036344 0.016901 0.005324
6.89815 12.20136 9.86421 0.019406 -0.000379 -0.001304
8.82409 12.82080 15.55185 0.002613 0.025530 0.007911
15.85236 1.42896 5.61610 -0.008942 -0.004036 0.004909
15.29874 2.52957 2.73965 -0.026958 0.005441 -0.001647
14.67618 2.31432 8.42505 -0.007944 -0.004030 -0.010340
11.66089 2.00545 7.42488 -0.008602 -0.021818 0.006110
12.71372 0.12755 9.91357 0.001193 0.007141 -0.000970
15.40842 6.30426 13.67531 0.005009 -0.011334 0.002154
13.58348 0.36695 15.54604 0.017330 0.006232 0.027721
11.76792 6.95682 7.69455 -0.008143 0.011060 -0.005410
14.68723 9.35124 13.06104 -0.000484 -0.010473 -0.004441
11.79189 11.87694 0.26280 -0.001607 -0.001921 0.003829
15.59844 14.20646 5.45448 -0.016689 -0.000136 0.006031
12.65000 14.57232 1.28391 -0.002411 0.008838 -0.000567
16.40769 14.31188 13.83367 -0.009783 0.008279 0.010621
6.81517 4.14614 6.15378 -0.020764 0.003096 -0.031805
3.48176 2.10734 14.69567 0.043395 -0.000830 -0.020173
3.44168 6.36803 15.42080 0.033772 0.006946 -0.016858
4.73036 9.75400 15.72574 0.016933 0.008296 -0.019986
1.39264 15.73951 6.58104 0.009463 -0.004471 0.020759
7.10063 6.79538 3.86177 -0.001031 0.006021 -0.015338
7.65832 10.42615 15.86935 -0.003076 0.004852 0.016203
7.42165 15.77139 1.55044 -0.009093 0.009343 0.014724
15.57713 16.63670 8.07492 0.004870 -0.015980 0.001288
13.07902 4.72961 1.86066 0.005501 0.004490 0.005911
15.91452 15.91851 16.82967 -0.013627 0.000305 -0.009210
13.35759 2.58645 12.77149 -0.000112 0.004890 -0.019479
0.56432 6.56110 4.23938 -0.005036 -0.001503 0.027279
15.20006 9.34758 4.87971 0.031960 -0.007091 -0.002948
11.05744 13.40931 10.77959 0.024794 -0.003163 -0.014495
15.24154 12.95538 2.70430 -0.022059 0.010393 0.034059
12.85745 15.19192 12.30326 0.029337 0.006573 -0.025637
4.42698 11.89289 6.75149 0.004131 -0.021425 0.013008
8.14599 8.17020 9.06329 -0.002122 0.014213 -0.008229
13.26005 16.94163 3.11215 -0.034768 0.004332 -0.011285
13.75770 3.75905 5.12448 0.028006 -0.014518 -0.016158
11.41300 6.86808 15.36050 -0.002480 -0.026250 0.019063
4.67348 2.60901 5.41628 0.003917 -0.001048 -0.011034
5.78481 4.24706 3.44715 0.007775 -0.004143 0.013189
0.36538 1.69721 8.04339 -0.015828 -0.004426 -0.011939
1.82331 0.51860 10.02899 0.006787 -0.032413 0.006653
4.78126 2.99745 12.35276 -0.002031 0.003722 -0.011386
1.53323 3.12728 9.99336 -0.004985 0.029637 0.016055
4.99065 5.58757 13.25955 0.006533 -0.003243 0.014212
2.99269 4.79032 11.55445 -0.010344 0.008830 -0.000218
16.33589 1.39594 16.31364 0.012816 -0.000491 0.010590
16.81992 6.23274 0.09905 -0.002279 0.025535 -0.008497
4.33110 8.22957 4.90524 0.000389 0.019561 0.002019
5.63778 9.64474 2.97796 0.008542 0.029293 -0.012963
0.96739 5.31995 6.79580 -0.007918 0.009183 0.000803
1.88015 5.66588 9.33649 -0.001627 0.012577 -0.006920
4.79720 8.24833 13.58611 -0.002983 0.002960 0.012039
0.09705 7.31424 8.19760 0.009375 0.009848 -0.001399
4.29416 14.58127 5.61769 -0.000520 -0.026017 -0.004757
1.66398 14.68109 0.95200 0.000381 0.003469 -0.012594
4.08886 0.13555 5.64842 -0.012398 -0.028099 -0.009643
5.63327 15.97993 3.85027 -0.005582 0.001772 -0.004894
3.02200 15.82972 3.38236 0.012932 -0.007535 0.005167
3.10199 14.02744 7.96159 0.002105 0.004893 -0.007364
0.24589 13.40439 7.70028 -0.012087 -0.004518 -0.012380
1.13042 15.10471 9.47715 -0.002956 -0.007229 0.001455
4.58355 0.32135 12.77120 -0.007182 -0.024578 -0.006730
5.93799 15.64076 11.31329 -0.003088 -0.022200 0.000888
17.02676 13.09473 16.34813 -0.003266 -0.009275 -0.001554
9.67123 2.87486 5.50767 0.005814 0.010868 -0.000459
8.39859 4.26501 3.34147 -0.002917 -0.006034 -0.001725
8.64868 1.33549 7.49309 0.008598 -0.006533 0.005616
5.94344 1.22644 7.42649 -0.001632 -0.012690 -0.004146
7.25169 0.30427 9.61248 -0.012140 -0.016096 0.012264
10.19557 2.84870 13.23057 -0.002467 0.001309 0.011139
7.22237 2.88940 9.17933 -0.012722 -0.022499 -0.008812
9.18256 5.36625 13.46581 0.059472 -0.083087 -0.094635
8.75349 4.08758 11.06245 -0.024510 -0.005867 -0.021402
6.28937 1.78694 14.19448 -0.007179 0.001881 0.023700
6.87750 5.64462 1.34697 0.004379 -0.015167 0.019008
9.84765 8.65034 4.67922 -0.001565 0.003584 0.004290
7.03528 8.38020 1.17199 -0.000895 0.037612 0.017337
10.91999 10.28855 2.69639 0.005522 0.017599 0.002364
8.28884 10.05309 3.09594 -0.016251 0.028551 -0.011545
8.66646 6.94441 6.58468 0.004553 0.004262 -0.000188
7.88332 5.41029 8.76714 0.007153 0.019343 -0.005779
10.13909 9.99680 13.83196 -0.013314 -0.118034 -0.031471
10.87682 12.56283 13.72906 0.005310 0.005010 0.029178
11.34547 10.89190 11.66036 -0.020921 0.018079 0.029914
8.82334 11.82106 12.25577 0.020740 -0.020377 -0.002655
8.85459 6.89029 0.05798 0.031835 -0.045678 -0.058759
6.87696 11.14643 1.08487 -0.003379 0.031915 -0.012575
10.28827 14.54059 5.57246 0.001676 -0.012208 -0.005502
10.20635 0.20731 5.57374 0.008663 -0.000602 0.000079
10.69756 15.94869 3.18433 -0.011739 -0.002479 0.003880
8.31872 15.84884 4.36786 -0.020403 -0.001079 -0.016905
8.84054 13.30625 7.58730 -0.001273 -0.005352 -0.002473
6.03024 13.96174 7.74451 -0.002974 0.007448 -0.007408
9.79584 15.01714 13.83701 0.012902 -0.036393 0.006460
7.84150 14.85208 9.58552 0.011272 -0.009316 -0.000783
9.35700 0.52104 14.15023 -0.003456 -0.020477 -0.001262
8.41950 16.28779 11.84481 -0.000018 0.006311 0.002797
5.80793 12.59735 15.63647 0.005249 0.000338 0.007940
11.64551 0.18839 0.75718 -0.004797 -0.006364 0.007529
13.23969 2.27291 0.49068 0.010754 0.004350 -0.000312
16.62024 4.05799 4.86774 -0.012677 0.003185 -0.006808
12.64193 3.03006 10.03479 -0.003699 0.007935 -0.006757
0.21186 5.08795 11.39163 0.009155 0.009309 0.004401
14.53273 4.70989 11.34091 0.000962 -0.004960 0.013075
11.18753 1.79535 15.72739 0.001357 0.004724 0.001517
14.28964 7.41570 0.97832 0.011128 -0.017469 -0.004066
12.46607 9.21129 0.54424 -0.005231 -0.002981 0.014586
16.44807 11.61892 6.02851 -0.003360 -0.002889 -0.007725
0.42606 10.50645 3.71548 0.004170 -0.004488 0.008961
15.61491 6.10507 6.23604 0.016061 0.016345 0.026802
11.22907 7.76595 6.65057 -0.016929 -0.015246 -0.000391
15.28901 11.82302 14.44703 -0.003231 -0.018389 -0.013165
16.28445 11.49995 12.01645 -0.009661 0.011003 0.003851
13.67134 11.99012 12.14665 -0.005506 0.002699 -0.008244
14.13355 8.31433 15.60119 -0.002357 -0.002839 0.010034
12.20994 6.79280 16.55539 0.020713 0.016688 -0.003281
14.59137 12.87547 7.66118 -0.001278 -0.012280 -0.007732
11.74797 13.27246 7.50241 -0.006430 -0.011943 0.003883
12.97842 11.92093 9.54894 -0.016042 -0.015649 0.013695
13.53563 14.53489 9.42542 -0.000090 -0.004825 0.018749
15.88984 17.00754 13.95439 -0.000341 0.012016 0.015990
0.49241 16.15790 11.96328 0.003185 0.006682 0.004091
15.17081 15.92733 11.39914 -0.001010 0.009264 0.002175
14.21430 13.45179 16.15614 0.005361 -0.005479 -0.004273
11.57049 14.12273 15.70958 -0.006707 0.025640 -0.011423
16.92887 4.77898 2.16942 -0.004874 -0.002334 -0.006616
1.64842 0.96725 16.06679 -0.009364 -0.024168 0.004014
3.94106 10.69609 4.49757 -0.009591 0.013344 -0.016708
0.22100 7.96106 10.18840 -0.000130 0.005948 -0.012870
1.76181 7.59421 17.04410 -0.014762 -0.001437 0.004525
16.11267 8.72691 9.16903 0.006884 0.007047 0.006869
6.99586 0.79531 16.44699 0.003052 0.000346 -0.004603
5.94294 2.95770 16.45112 0.007049 -0.004169 0.000802
10.72625 3.40593 3.34146 0.000148 -0.020923 0.000793
8.36437 10.05698 10.58168 0.012533 0.001239 0.008722
7.05608 13.30339 0.42222 0.007905 0.008417 -0.031812
10.80206 16.78110 12.26378 -0.020777 0.011530 0.004849
15.38207 4.10647 0.47099 -0.000818 -0.009529 0.004664
16.12780 3.78185 13.11397 -0.000004 -0.014775 -0.013894
0.61355 9.49929 6.01697 -0.001179 -0.013560 -0.009903
13.35006 10.70991 2.37215 -0.009954 0.005888 -0.001989
12.16158 7.62420 8.47559 0.003379 -0.009699 0.004650
12.59915 6.33735 7.31450 -0.006451 0.003235 0.003230
13.17051 14.23120 4.11949 0.004633 -0.004688 0.004284
0.56119 15.45597 3.10417 0.005425 -0.011513 -0.002318
13.81230 12.09986 4.91441 0.008245 0.006834 -0.005092
0.91565 1.01398 2.45951 -0.002113 0.023855 0.004810
1.87511 3.62735 0.50479 0.002212 0.008656 -0.006106
3.26810 4.93531 6.01854 -0.002107 -0.013171 -0.011167
2.80990 2.98984 7.30525 -0.002235 0.027784 -0.010225
6.00883 6.08169 10.70505 -0.005269 0.034786 -0.010875
16.24470 9.73674 0.90125 -0.006317 0.010401 0.011121
2.42431 8.12839 2.62399 0.008246 -0.028682 -0.001056
2.24988 8.25839 6.67313 -0.002409 0.029004 -0.004372
2.92008 11.29360 13.72122 0.006113 -0.000935 -0.009118
5.82004 9.56706 11.68269 -0.004580 -0.006844 -0.006400
0.60868 8.13792 14.59675 0.014461 0.008157 -0.011865
0.85798 12.53171 2.29668 -0.001178 0.014197 -0.003461
5.89565 14.81504 14.26154 -0.001500 0.011921 0.007750
2.72237 14.38559 11.90452 -0.002227 -0.043537 -0.003729
3.10631 11.81731 16.39411 0.002809 -0.034726 0.001202
10.75718 6.07562 3.69916 0.010990 0.013882 0.000856
11.32370 5.46700 10.78279 0.001149 0.023842 -0.004275
8.47251 3.89273 15.09237 -0.000135 0.035503 0.001024
11.21031 11.06691 5.67544 0.007610 -0.012080 -0.003993
5.87580 8.34356 7.51088 -0.004734 0.028017 0.009842
6.82747 5.66019 15.49411 0.011237 -0.027958 -0.011963
6.43695 11.39862 9.25471 -0.019692 -0.019153 0.000788
9.40168 11.88554 15.66661 0.011243 -0.028683 0.009409
16.82410 1.08606 5.21502 -0.003920 -0.012466 -0.003006
15.22231 1.43618 2.67593 0.008155 -0.018939 -0.005463
14.58303 3.34075 8.03406 0.003879 0.018824 0.008580
12.34837 1.80120 6.57936 0.004726 0.002035 -0.007378
11.97361 16.63729 9.30370 -0.007027 -0.008845 0.007047
15.92498 5.80121 14.51898 -0.001277 -0.019556 0.013146
13.37159 0.90662 14.60768 -0.007712 0.000132 -0.011611
13.59592 9.16564 13.06622 0.000126 -0.008125 -0.006908
11.59016 11.29848 16.49205 -0.016037 -0.010112 0.004221
15.15928 15.12103 5.87286 0.007906 0.011544 -0.014202
12.41296 13.81526 2.05194 0.010774 -0.013556 0.001520
16.70221 13.48816 13.15590 0.006552 -0.003496 0.006769
2.37756 1.03854 1.51284 -0.000427 0.010968 0.003028
1.05365 3.63016 16.09411 0.002646 0.010771 0.010197
3.53041 5.59602 4.41534 -0.004329 -0.000413 0.008820
3.93225 2.60254 8.58745 0.010556 0.016867 0.009473
5.23720 4.91578 9.64797 0.000835 0.012762 -0.009672
16.57308 8.48674 2.06688 -0.006798 -0.007482 -0.003969
3.27690 9.17047 1.50563 0.004284 -0.010884 -0.004170
3.21559 8.11440 8.12538 -0.004057 0.018593 0.006891
4.09041 11.86014 12.51784 -0.008305 0.009087 0.004488
7.17931 9.28002 12.70409 0.009475 -0.018287 0.006582
17.04779 9.56473 15.35938 0.012269 0.031497 -0.008563
2.49821 12.16557 1.87363 0.004695 0.010926 0.002508
4.32890 15.40628 14.73524 -0.007593 0.025160 0.002743
3.59169 14.82568 10.45382 -0.001874 -0.024891 -0.009787
3.69598 13.29514 17.06632 0.001709 -0.006420 0.006645
11.46783 5.48636 5.17903 0.005455 -0.006627 -0.009455
11.79710 5.72078 12.45739 -0.001053 0.036961 0.005617
8.91011 3.08492 16.63308 0.005456 0.020288 0.000510
9.62444 10.79977 6.32515 -0.002055 -0.021116 0.003824
5.29415 6.93600 8.32911 -0.004613 0.004355 0.010549
7.29770 7.26869 15.09124 0.015626 -0.003748 -0.009421
6.03368 12.75974 10.27799 -0.007262 0.000205 -0.008627
8.29251 12.63878 14.59091 -0.002668 0.006839 -0.003723
15.12536 0.64317 5.33784 0.003737 -0.028675 -0.001299
16.31520 2.76308 2.37857 0.013134 -0.008082 0.002513
15.12466 2.45523 9.42900 0.003724 0.014469 0.001364
11.59994 3.11209 7.43426 0.009100 0.037766 -0.007697
12.11556 0.48491 10.77570 -0.009060 0.008205 -0.006242
14.36052 5.94499 13.76571 -0.002950 -0.006047 0.005531
13.22066 16.40260 15.35144 0.000797 -0.017515 -0.017766
15.03963 8.97307 12.08449 -0.010655 -0.017005 -0.004117
10.81204 12.32154 0.53302 -0.006062 0.005002 -0.008806
16.47957 14.48753 4.85861 -0.006264 0.015115 0.001577
13.72294 14.77285 1.45950 0.008469 -0.003077 0.008843
0.21674 14.62800 14.29065 0.005562 -0.001321 -0.001718
6.49509 4.17477 7.20078 -0.000431 0.000227 0.008182
7.38541 3.22067 6.01676 0.000472 0.003839 0.002434
7.49908 4.98334 5.98719 -0.002845 -0.012923 0.002833
3.57944 3.12006 15.11259 -0.007871 -0.005574 0.009760
2.49394 2.01467 14.22270 -0.005547 0.003380 0.006114
3.53723 1.38759 15.52256 -0.000367 0.011582 0.001989
3.34806 7.01800 16.29713 -0.002845 -0.004165 0.001783
2.51739 6.41947 14.82732 -0.004764 0.000192 -0.001969
3.56633 5.33572 15.78420 -0.013142 0.001235 0.009108
5.17035 8.86320 16.18738 -0.000668 0.004098 0.001335
4.92497 10.61268 16.36957 -0.001007 -0.014876 -0.002047
3.63603 9.58802 15.68214 -0.003892 -0.001300 0.002908
0.39335 16.13696 6.39477 0.003217 0.009240 -0.005880
2.07565 16.57935 6.74903 -0.010882 -0.002764 -0.012214
1.70477 15.21451 5.66502 -0.000158 0.005618 0.010517
6.23471 7.39000 3.55541 0.017879 -0.000607 0.007222
7.08690 6.70344 4.94994 0.001390 0.004072 -0.014373
7.99167 7.37324 3.58124 -0.015807 0.001111 0.007415
6.97204 9.63082 16.14894 0.014550 -0.009975 -0.007524
7.77758 10.45363 14.77925 -0.002280 -0.014021 0.005433
8.63995 10.14264 16.28070 -0.006747 -0.015627 -0.003964
7.23958 14.71320 1.21075 -0.000338 -0.003349 -0.007123
6.72992 16.41995 0.99429 0.002366 -0.000614 -0.004452
8.46179 16.03632 1.32220 0.005609 0.002585 -0.006301
16.19280 15.83017 7.67858 -0.018976 0.005475 0.017936
15.68662 16.60858 9.16933 0.000020 -0.013185 -0.009405
14.52657 16.41205 7.83865 0.015051 -0.014118 0.005754
12.24388 4.38699 2.49529 0.007290 0.007956 -0.000790
13.64034 5.51234 2.38431 -0.021126 0.009828 0.001165
12.65256 5.15293 0.93787 -0.000887 0.006653 0.015126
16.97526 15.64581 16.79354 -0.002857 -0.004651 0.006918
15.30349 15.01625 16.85572 0.020026 0.021923 0.010378
15.74971 16.42786 0.64498 0.001614 -0.003116 -0.003322
14.28258 2.02337 12.57827 -0.009473 -0.004286 0.008178
13.45553 3.07938 13.75138 -0.001646 -0.010139 -0.012981
12.50350 1.89858 12.82569 0.013037 -0.002555 0.006854
0.94235 7.50910 4.64646 0.003152 0.000700 -0.018968
1.39557 6.04705 3.73553 -0.003030 0.010170 0.005323
16.94646 6.79067 3.48770 0.008180 0.010590 -0.000503
14.58061 9.86335 4.13113 0.007603 -0.006928 0.001070
15.36973 8.31906 4.53447 -0.025130 -0.005882 -0.001464
14.62155 9.29407 5.81417 -0.002156 -0.007893 -0.002419
11.36175 14.31409 10.25246 -0.016226 -0.014533 0.005706
10.39664 12.85033 10.09532 -0.005145 0.013085 -0.004749
10.44843 13.69302 11.63999 -0.003130 0.007334 -0.007207
15.69975 13.85459 2.26654 -0.002114 -0.004820 0.002025
16.04784 12.24563 2.93391 0.005700 -0.002009 -0.005098
14.59712 12.48759 1.95177 0.004442 0.000065 -0.006019
13.41714 14.33971 12.71295 -0.001205 0.001816 0.014237
13.03265 16.05271 12.96719 0.003674 0.001950 0.006013
11.80151 14.95639 12.34435 -0.009868 -0.001679 0.009840
3.47363 11.59417 6.29836 0.015590 -0.009583 0.008803
5.24788 11.54117 6.11341 -0.009467 -0.011286 0.010486
4.50636 11.39557 7.73119 -0.000314 -0.022906 -0.016770
9.17615 8.02040 9.41946 -0.009315 0.010996 -0.003584
8.09442 9.15642 8.58048 0.003558 0.001120 0.020547
7.49515 8.18471 9.94879 0.002997 0.009875 -0.006580
13.36034 16.35888 4.03747 -0.003768 0.008163 -0.004613
14.23643 16.93988 2.61119 0.003427 0.004532 -0.003815
12.98474 0.90721 3.38127 0.015126 0.001303 0.008217
13.68414 3.93238 6.20384 -0.003923 0.003899 0.001172
13.68240 4.73973 4.63487 -0.015281 0.006639 0.003178
12.90044 3.14752 4.80568 -0.001558 0.010401 0.003263
15.82393 6.65560 7.02565 -0.001171 -0.016561 -0.022834
11.00885 6.29794 8.15179 0.007120 0.004842 -0.000007
0.67779 9.18536 8.95185 -0.016158 -0.010685 0.006113
16.12043 11.80414 11.10873 0.006422 0.001920 0.002552
10.12408 9.12082 13.40878 -0.003687 0.051852 0.041799
9.13336 6.40272 16.41196 -0.016911 0.031285 0.053569
15.03550 6.88515 0.63711 0.002299 0.003515 0.003597
10.67231 7.67913 15.43809 0.009494 -0.015225 0.004657
12.04830 7.05173 14.47785 -0.004151 -0.004065 -0.006427
10.89071 5.91349 15.20539 -0.001956 0.024491 -0.011585
-----------------------------------------------------------------------------------
total drift: 0.085956 -0.067082 0.075521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7960001174 eV
energy without entropy= -2279.8195830626 energy(sigma->0) = -2279.80386110
d Force = 0.4256579E-04[-0.334E-05, 0.885E-04] d Energy = 0.3529942E-04 0.727E-05
d Force =-0.1988077E+01[-0.199E+01,-0.199E+01] d Ewald =-0.1988077E+01 0.321E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1540379E-02 (-0.1185047E+00)
number of electron 1204.0000465 magnetization
augmentation part 54.0445257 magnetization
free energy = -0.227979754320E+04 energy without entropy= -0.227982133456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2413585E-02 (-0.3020623E-02)
number of electron 1204.0000465 magnetization
augmentation part 54.0474814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
0.9175
free energy = -0.227979995679E+04 energy without entropy= -0.227982374127E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3099409E-03 (-0.8080281E-04)
number of electron 1204.0000465 magnetization
augmentation part 54.0473163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
1.0409 1.7791
free energy = -0.227979964684E+04 energy without entropy= -0.227982342553E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1093749E-03 (-0.6085510E-04)
number of electron 1204.0000465 magnetization
augmentation part 54.0466619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.9774 0.9220 0.9220
free energy = -0.227979953747E+04 energy without entropy= -0.227982333360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9799551E-06 (-0.1369063E-04)
number of electron 1204.0000465 magnetization
augmentation part 54.0467851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
2.2677 1.0377 1.0377 0.8198
free energy = -0.227979953649E+04 energy without entropy= -0.227982334329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2793880E-05 (-0.5562194E-05)
number of electron 1204.0000465 magnetization
augmentation part 54.0467851 magnetization
free energy = -0.227979953370E+04 energy without entropy= -0.227982334528E+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 -89.4662 2 -89.9293 3 -90.2763 4 -88.6277 5 -89.5966
6 -88.8519 7 -89.9786 8 -89.2228 9 -89.2165 10 -88.7943
11 -89.0190 12 -88.8397 13 -89.3809 14 -88.6948 15 -88.5404
16 -89.8360 17 -89.8713 18 -90.1060 19 -90.9740 20 -89.5723
21 -88.6083 22 -89.4393 23 -88.9602 24 -88.1679 25 -90.0833
26 -89.0248 27 -89.2484 28 -90.0152 29 -89.0628 30 -89.1196
31 -87.6338 32 -89.1173 33 -89.2894 34 -89.1418 35 -89.9746
36 -88.8087 37 -88.5121 38 -89.2567 39 -87.9459 40 -90.6105
41 -91.3351 42 -90.9189 43 -90.0735 44 -88.9467 45 -89.8153
46 -89.1457 47 -90.0789 48 -88.5174 49 -90.4574 50 -89.1058
51 -88.8461 52 -89.2912 53 -88.5191 54 -89.3308 55 -89.4302
56 -89.2452 57 -89.2004 58 -88.9354 59 -89.0007 60 -89.3765
61 -89.4281 62 -89.4353 63 -89.6768 64 -89.7465 65 -88.0548
66 -90.3875 67 -90.1813 68 -89.2580 69 -89.7923 70 -54.0111
71 -54.2229 72 -52.8010 73 -53.3903 74 -52.8316 75 -53.2920
76 -53.0612 77 -53.0393 78 -54.7214 79 -52.6916 80 -52.9291
81 -53.3387 82 -53.1994 83 -52.8581 84 -52.8047 85 -53.0622
86 -53.1549 87 -52.2099 88 -52.4506 89 -53.6241 90 -53.0621
91 -52.7798 92 -53.3461 93 -51.8521 94 -53.3425 95 -54.1717
96 -52.8393 97 -53.3899 98 -53.0660 99 -53.3241 100 -53.2400
101 -54.3643 102 -53.0973 103 -53.0509 104 -53.1200 105 -53.3304
106 -53.3154 107 -52.5431 108 -52.8591 109 -52.7011 110 -52.5049
111 -53.1073 112 -52.3900 113 -51.5615 114 -54.4883 115 -52.8013
116 -53.7036 117 -53.1582 118 -52.6274 119 -53.3315 120 -52.8454
121 -52.7689 122 -53.1370 123 -52.6184 124 -53.0796 125 -52.5993
126 -53.5824 127 -53.3643 128 -54.0372 129 -75.2708 130 -75.0159
131 -75.2734 132 -75.3952 133 -75.0337 134 -75.3499 135 -74.8995
136 -75.2096 137 -75.6778 138 -76.4953 139 -75.1595 140 -74.9153
141 -75.5444 142 -75.5325 143 -74.6036 144 -75.6545 145 -75.9423
146 -75.6361 147 -75.9489 148 -77.2487 149 -76.0798 150 -75.5093
151 -75.4900 152 -75.3007 153 -75.0874 154 -75.1834 155 -75.5283
156 -75.5175 157 -75.2554 158 -75.6075 159 -75.5476 160 -75.3955
161 -74.3538 162 -75.1259 163 -71.5073 164 -74.3898 165 -74.9591
166 -74.9747 167 -75.3074 168 -74.8287 169 -75.3731 170 -74.9962
171 -75.2207 172 -74.8619 173 -75.2213 174 -74.8957 175 -75.1284
176 -75.1058 177 -74.6462 178 -73.5135 179 -76.0415 180 -75.9825
181 -76.0860 182 -77.2268 183 -75.6194 184 -75.5035 185 -75.1497
186 -75.3706 187 -75.0554 188 -75.3565 189 -74.1551 190 -75.8114
191 -76.4678 192 -75.6867 193 -74.8612 194 -75.4778 195 -74.9955
196 -75.3732 197 -75.4450 198 -75.3861 199 -75.4623 200 -75.3351
201 -75.2450 202 -75.0975 203 -75.4584 204 -75.3889 205 -75.4019
206 -75.3320 207 -75.1473 208 -75.6033 209 -75.5683 210 -75.3633
211 -75.4005 212 -75.4913 213 -75.3458 214 -75.3075 215 -75.5072
216 -75.1369 217 -36.7630 218 -35.8002 219 -35.1334 220 -36.9557
221 -35.7383 222 -37.0532 223 -35.1345 224 -35.0261 225 -35.4226
226 -34.8938 227 -33.9660 228 -35.2667 229 -37.6284 230 -35.2066
231 -35.4002 232 -35.3908 233 -36.6294 234 -36.6216 235 -35.5865
236 -35.9871 237 -35.3920 238 -37.6436 239 -37.9726 240 -36.8950
241 -37.1523 242 -36.6871 243 -37.0645 244 -36.9935 245 -37.0045
246 -36.5574 247 -36.7759 248 -37.2046 249 -37.0698 250 -36.5470
251 -36.8625 252 -36.8870 253 -37.0574 254 -36.1561 255 -36.1038
256 -36.8563 257 -36.9733 258 -36.4301 259 -37.1069 260 -36.0476
261 -37.3142 262 -38.0454 263 -36.8275 264 -37.2301 265 -36.9567
266 -37.0905 267 -37.1311 268 -36.9876 269 -36.8130 270 -37.1836
271 -37.2753 272 -36.9241 273 -37.7222 274 -37.9262 275 -36.9447
276 -37.1658 277 -36.8084 278 -37.2092 279 -36.9385 280 -37.0244
281 -36.4764 282 -36.5805 283 -37.2079 284 -37.0668 285 -36.7201
286 -36.7864 287 -36.8092 288 -37.0843 289 -36.1309 290 -36.5948
291 -36.8674 292 -36.9822 293 -36.3398 294 -37.0360 295 -36.0851
296 -37.3733 297 -38.2102 298 -36.8846 299 -37.0878 300 -36.8951
301 -37.1020 302 -37.2372 303 -36.9883 304 -36.9778 305 -37.1484
306 -37.3915 307 -37.1474 308 -36.5491 309 -36.5180 310 -36.6339
311 -36.7494 312 -36.6992 313 -36.7755 314 -36.5768 315 -36.5963
316 -36.6323 317 -36.3002 318 -36.1642 319 -36.4885 320 -37.0331
321 -36.9330 322 -37.1180 323 -36.3147 324 -36.4236 325 -36.3865
326 -35.5203 327 -35.5074 328 -35.4948 329 -37.6420 330 -38.0360
331 -38.0021 332 -36.8310 333 -36.6882 334 -36.8082 335 -37.5404
336 -37.4045 337 -37.1516 338 -37.1191 339 -37.1149 340 -37.2816
341 -36.4687 342 -36.5587 343 -36.4288 344 -37.1369 345 -37.1943
346 -37.2315 347 -36.6306 348 -36.6433 349 -36.6083 350 -36.6667
351 -36.5754 352 -36.5231 353 -36.9790 354 -36.9215 355 -36.8988
356 -36.5050 357 -36.6053 358 -36.4659 359 -36.8212 360 -36.8396
361 -36.9748 362 -36.4117 363 -36.4959 364 -36.4870 365 -37.3802
366 -37.5914 367 -37.5074 368 -37.1140 369 -37.1717 370 -37.2970
371 -39.1763 372 -36.6806 373 -36.9801 374 -39.7277 375 -39.5485
376 -38.9321 377 -39.7157 378 -36.3000 379 -36.4696 380 -36.1698
E-fermi : 0.8138 XC(G=0): -7.2191 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6220 2.00000
2 -21.1884 2.00000
3 -20.6384 2.00000
4 -20.5013 2.00000
5 -20.4885 2.00000
6 -20.3914 2.00000
7 -20.3184 2.00000
8 -20.2605 2.00000
9 -20.2307 2.00000
10 -20.2044 2.00000
11 -20.1753 2.00000
12 -20.1426 2.00000
13 -20.1258 2.00000
14 -20.0837 2.00000
15 -20.0800 2.00000
16 -20.0595 2.00000
17 -20.0037 2.00000
18 -19.9053 2.00000
19 -19.8583 2.00000
20 -19.8189 2.00000
21 -19.7860 2.00000
22 -19.7610 2.00000
23 -19.7234 2.00000
24 -19.7044 2.00000
25 -19.6816 2.00000
26 -19.6633 2.00000
27 -19.6436 2.00000
28 -19.6274 2.00000
29 -19.6010 2.00000
30 -19.5997 2.00000
31 -19.5665 2.00000
32 -19.5445 2.00000
33 -19.4914 2.00000
34 -19.4603 2.00000
35 -19.4504 2.00000
36 -19.4306 2.00000
37 -19.4026 2.00000
38 -19.3813 2.00000
39 -19.3381 2.00000
40 -19.3161 2.00000
41 -19.2932 2.00000
42 -19.2800 2.00000
43 -19.2728 2.00000
44 -19.2620 2.00000
45 -19.2189 2.00000
46 -19.2070 2.00000
47 -19.1727 2.00000
48 -19.1685 2.00000
49 -19.1612 2.00000
50 -19.1260 2.00000
51 -19.1135 2.00000
52 -19.1044 2.00000
53 -19.0899 2.00000
54 -19.0668 2.00000
55 -19.0438 2.00000
56 -19.0286 2.00000
57 -19.0127 2.00000
58 -19.0035 2.00000
59 -18.9891 2.00000
60 -18.9620 2.00000
61 -18.9467 2.00000
62 -18.9381 2.00000
63 -18.9269 2.00000
64 -18.9219 2.00000
65 -18.8814 2.00000
66 -18.8450 2.00000
67 -18.8382 2.00000
68 -18.8373 2.00000
69 -18.8273 2.00000
70 -18.7838 2.00000
71 -18.7734 2.00000
72 -18.7576 2.00000
73 -18.7486 2.00000
74 -18.7106 2.00000
75 -18.6809 2.00000
76 -18.6414 2.00000
77 -18.6288 2.00000
78 -18.6027 2.00000
79 -18.5877 2.00000
80 -18.5531 2.00000
81 -18.4685 2.00000
82 -18.3529 2.00000
83 -18.3291 2.00000
84 -18.2691 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
19.119 26.680 0.002 0.011 -0.014 0.003 0.021 -0.026
26.680 37.234 0.002 0.016 -0.020 0.005 0.030 -0.037
0.002 0.002 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
-0.014 -0.020 0.002 0.000 4.276 0.003 0.001 7.975
0.003 0.005 7.968 0.001 0.003 14.869 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
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0.174 -0.138 3.319 0.094 -0.278 -0.848 -0.018 0.064
-0.980 0.556 0.094 3.636 0.605 -0.018 -0.941 -0.297
-1.024 0.836 -0.278 0.605 4.392 0.063 -0.292 -1.324
-0.070 0.049 -0.848 -0.018 0.063 0.226 0.002 -0.013
0.385 -0.208 -0.018 -0.941 -0.292 0.002 0.259 0.123
0.442 -0.324 0.064 -0.297 -1.324 -0.013 0.123 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 1014.70409 1014.70409 1014.70409
Ewald -5290.42039 -8348.78709 -4983.59921 652.74015 -1711.86429 961.29402
Hartree 12930.75305 10469.91453 12472.37482 418.24259 -1716.27520 468.27729
E(xc) -4968.06677 -4969.87624 -4966.84509 1.46328 0.60690 1.38374
Local -22598.87122-17128.09642-22366.82697 -1037.07830 3480.87569 -1354.59475
n-local -576.16510 -580.85071 -538.92913 -12.27377 -3.80824 6.84514
augment 254.42294 256.90235 245.51191 0.63900 -2.26195 -5.08162
Kinetic 19038.99728 19136.55725 18899.67000 -20.17567 -37.48998 -104.96011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -194.6461272 -149.5322338 -223.9395817 3.5572843 9.7829302 -26.8362906
in kB -62.1356571 -47.7342331 -71.4868221 1.1355695 3.1229432 -8.5667800
external PRESSURE = -60.4522374 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+03 -.219E+02 -.338E+02 0.132E+03 0.213E+02 0.287E+02 -.464E+01 0.649E+00 0.502E+01 0.590E-03 0.553E-03 -.151E-04
0.724E+02 0.532E+01 0.970E+01 -.737E+02 -.105E+01 -.896E+01 0.130E+01 -.425E+01 -.720E+00 -.110E-02 0.126E-02 -.103E-02
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0.286E+02 -.111E+02 0.394E+02 -.323E+02 0.123E+02 -.431E+02 0.376E+01 -.114E+01 0.369E+01 0.148E-03 0.114E-03 -.191E-03
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0.853E+01 -.406E+02 0.302E+02 -.708E+01 0.452E+02 -.329E+02 -.146E+01 -.466E+01 0.269E+01 0.184E-03 -.347E-03 -.190E-03
0.397E+02 0.333E+02 0.436E+02 -.430E+02 -.359E+02 -.469E+02 0.330E+01 0.262E+01 0.332E+01 0.275E-03 -.375E-04 -.213E-03
0.339E+02 -.169E+02 -.137E+02 -.371E+02 0.184E+02 0.181E+02 0.321E+01 -.148E+01 -.441E+01 0.325E-03 -.100E-03 -.744E-03
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0.180E+02 0.288E+02 0.212E+02 -.212E+02 -.312E+02 -.250E+02 0.318E+01 0.239E+01 0.379E+01 0.242E-03 0.130E-03 0.184E-03
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0.341E+02 -.369E+01 -.293E+01 -.398E+02 0.242E+01 0.321E+01 0.562E+01 0.127E+01 -.263E+00 0.256E-03 -.157E-03 -.534E-03
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0.369E+02 -.317E+02 0.119E+02 -.407E+02 0.359E+02 -.115E+02 0.385E+01 -.415E+01 -.382E+00 -.620E-03 -.990E-03 0.235E-03
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-----------------------------------------------------------------------------------------------
-.191E+02 0.138E+02 0.236E+02 -.661E-12 0.504E-12 -.968E-12 0.192E+02 -.139E+02 -.235E+02 0.149E-02 -.223E-01 -.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68630 1.46938 17.06825 -0.005517 -0.000290 -0.007441
4.51025 1.46380 6.59404 0.005616 0.010524 0.020658
16.87346 4.69522 0.69096 -0.003076 0.021650 -0.005537
5.33751 4.10093 5.05418 -0.014509 0.009102 -0.005534
1.70025 1.80421 9.00256 0.004880 -0.007120 -0.012597
4.82165 1.78882 13.46103 0.009739 -0.022395 -0.012931
1.63902 4.64770 10.61512 -0.005796 0.015369 0.004837
4.62642 4.59620 11.99063 -0.003663 -0.025305 -0.018672
0.30482 7.84621 17.00477 0.001134 0.004338 -0.009728
4.34573 7.09544 6.15234 -0.006708 -0.010406 0.011668
1.16427 10.17993 2.23092 -0.009434 0.004349 0.018732
4.20697 9.44517 3.76100 0.007799 0.009929 -0.014505
1.48017 6.41009 7.93524 0.000525 0.004558 -0.009983
4.95603 6.80206 14.42873 0.009470 -0.001653 0.003005
5.08553 9.93145 13.85976 -0.005254 0.008769 -0.007449
1.38361 13.18448 0.04895 0.004246 -0.002851 -0.006486
4.49332 13.70887 7.05606 0.003271 -0.011268 0.013347
1.68971 15.80283 2.19801 -0.000952 0.003652 -0.003279
4.13479 15.90084 4.64744 0.008216 -0.021125 0.003986
1.47566 14.51966 7.97998 0.010147 -0.015226 0.004400
4.43238 12.96023 14.78954 -0.014749 0.006422 -0.012520
1.60968 16.09909 10.72760 0.010556 0.003544 -0.002652
4.64658 15.77974 12.37454 0.007423 -0.003526 -0.004642
6.90930 2.09256 15.69788 -0.000490 0.003585 -0.024243
9.98463 1.58766 6.54461 -0.015821 0.005268 0.015952
7.06000 5.20207 2.94356 0.011125 -0.023298 0.012834
9.74739 4.03474 4.27790 0.004771 0.007914 -0.003704
7.27002 1.44447 8.42976 -0.007148 0.009419 0.007514
9.88041 2.02886 14.62231 0.022706 0.032833 -0.026764
7.52150 4.31523 9.99929 0.032613 0.004992 0.032006
9.80670 4.35367 12.43845 0.034602 -0.044283 -0.075414
7.22486 6.95885 0.32762 0.009235 0.001966 -0.011368
9.98592 7.31212 5.66175 -0.006703 -0.023576 -0.001104
6.98635 9.83910 2.01833 0.003081 0.051260 0.000618
9.73965 10.12528 3.88937 0.003436 0.007258 -0.011007
7.64911 6.82001 7.90028 0.007629 -0.002629 -0.016406
7.64316 11.11934 11.31774 -0.000119 0.004339 0.006026
10.27121 11.31337 12.86360 0.020520 -0.035819 0.034391
7.18750 12.13221 16.60838 0.003297 0.004444 0.010519
10.24658 13.17715 6.58997 -0.002725 -0.016493 0.007083
7.11948 15.88937 3.33163 -0.022397 0.003869 0.004638
9.99147 15.90225 4.69573 -0.015681 0.006592 0.003877
7.47297 13.57372 8.61608 -0.004559 -0.001331 -0.013593
10.23377 13.71991 14.77604 0.007244 -0.002569 0.004656
7.35803 16.05711 10.60686 -0.001612 0.006969 0.007471
9.58726 16.42239 13.01128 -0.006718 -0.003310 0.008950
12.33975 1.14561 16.71694 -0.013427 0.009958 -0.010315
15.96937 1.30848 7.52795 0.016254 0.003382 -0.004333
14.07293 3.23806 1.49101 -0.004815 -0.010082 -0.010545
15.38220 2.97453 4.65386 0.002443 -0.000506 -0.003876
12.91621 1.78986 8.96038 -0.003086 0.011930 0.002806
15.45799 0.15236 15.57595 -0.004887 0.001568 -0.007456
13.02843 3.84792 11.43443 -0.010044 0.024742 0.010656
15.90150 4.99007 12.26918 -0.009826 0.005488 -0.020695
13.26654 7.97849 16.96525 0.005508 0.005594 0.008802
16.99957 5.49128 5.58006 -0.013673 -0.019072 0.000855
12.13447 10.50398 1.54114 -0.002611 0.004563 0.009047
16.79999 10.25038 5.16224 0.010345 -0.000013 0.012139
15.29636 8.13087 14.39491 -0.015463 -0.001562 0.005740
12.36098 12.07650 11.09618 0.012809 0.003137 0.026961
14.92954 11.21437 12.93980 -0.021438 -0.009898 -0.025842
12.62978 13.50630 16.83026 -0.011859 0.012732 -0.017563
16.03453 13.01231 6.80149 0.015075 -0.009480 0.002773
11.95299 16.18074 2.01810 -0.018200 -0.007369 -0.002315
14.35896 13.34971 4.31032 0.005944 0.008526 0.009169
13.17663 13.18573 8.49033 0.007762 -0.006044 -0.015789
15.66435 13.21594 15.27810 -0.001853 -0.006141 0.000168
13.64257 15.69313 10.68333 -0.003738 0.011236 -0.003385
16.18709 15.87332 12.73805 0.000819 0.006359 -0.019964
1.37138 0.56647 1.55566 -0.008167 0.013644 -0.000131
0.90914 3.39911 0.01697 0.004213 0.014637 0.004890
4.03388 5.40081 5.37721 0.011676 -0.005000 0.005724
3.22636 2.13378 7.87319 -0.012980 0.012438 -0.007738
5.82145 4.99985 10.58484 0.007414 0.044508 0.018169
17.04933 9.07048 1.25869 -0.000500 0.005829 -0.002743
2.78338 9.16579 2.49734 -0.009640 -0.028845 0.021427
2.83278 7.53147 7.26925 -0.012111 0.014312 -0.006359
17.14486 8.35024 9.18207 0.013201 -0.000093 -0.012210
3.99274 11.50180 13.55578 0.008720 -0.005902 0.001462
6.45346 10.07679 12.44508 0.012787 -0.006322 0.016829
16.95458 8.46605 15.28035 -0.010320 0.040892 0.014595
1.45390 11.97127 1.55362 -0.006953 0.002637 0.004859
4.82164 14.73591 14.00200 -0.013399 0.012519 0.002041
3.14768 15.25346 11.36984 -0.013842 -0.034882 0.010675
3.04991 12.91558 16.24618 -0.022813 -0.028864 -0.010108
10.49133 5.73257 4.71933 -0.003105 0.005249 -0.000434
11.52752 4.93662 11.72940 0.009682 0.015760 0.026386
8.57135 2.90971 15.59941 -0.021145 0.027106 -0.023202
10.16012 11.40517 5.56937 -0.008763 -0.017642 -0.003628
5.82274 7.23943 7.40153 0.014547 0.031525 -0.013526
6.51047 6.71376 15.63860 -0.010102 -0.027483 0.003019
6.89783 12.20082 9.86360 0.009492 -0.015945 -0.003195
8.82484 12.82174 15.55189 0.013950 -0.034310 0.022938
15.85193 1.42792 5.61559 -0.017486 -0.015305 0.007579
15.29843 2.52920 2.73932 -0.019734 -0.047614 0.001712
14.67639 2.31517 8.42468 -0.010483 0.026603 -0.022521
11.66116 2.00557 7.42475 -0.021947 0.036041 0.013347
12.71304 0.12793 9.91361 0.006978 -0.009607 0.000049
15.40849 6.30337 13.67587 0.005162 -0.008876 0.007507
13.58334 0.36675 15.54615 0.001676 -0.024671 -0.000760
11.76782 6.95695 7.69475 -0.002864 0.013487 -0.001712
14.68667 9.35070 13.06013 0.009193 -0.006743 0.001615
11.79106 11.87694 0.26247 -0.001970 -0.005053 0.002727
15.59817 14.20746 5.45468 -0.025856 0.010543 0.006721
12.65054 14.57243 1.28452 -0.008622 -0.007318 0.010369
16.40794 14.31205 13.83393 -0.008337 -0.010631 -0.000554
6.81453 4.14628 6.15314 0.018178 -0.010408 -0.020338
3.48282 2.10750 14.69543 0.016927 0.022329 0.024210
3.44216 6.36812 15.42063 0.022140 -0.022980 0.012704
4.73060 9.75418 15.72532 0.030982 -0.001613 0.003908
1.39280 15.73983 6.58151 0.006730 0.003460 0.017867
7.10070 6.79575 3.86130 -0.001592 -0.014029 -0.026420
7.65831 10.42555 15.86976 -0.013216 0.002341 0.013146
7.42167 15.77166 1.55006 -0.014231 -0.010915 0.020261
15.57724 16.63570 8.07516 0.014898 0.002677 -0.007330
13.07885 4.73042 1.86127 0.022187 0.000482 0.003227
15.91437 15.91845 16.82954 -0.012665 0.006333 -0.006316
13.35765 2.58621 12.77094 -0.005338 -0.002767 -0.010627
0.56436 6.56165 4.23998 0.012179 0.017994 0.018636
15.20063 9.34677 4.87951 0.019119 -0.034129 -0.017435
11.05783 13.40958 10.77896 0.016646 -0.011135 -0.006238
15.24105 12.95550 2.70494 0.007595 0.011110 0.009707
12.85826 15.19202 12.30337 0.010973 0.001108 0.002777
4.42724 11.89117 6.75207 0.004096 0.012211 0.018839
8.14590 8.17127 9.06320 -0.005898 0.028340 -0.026224
13.25933 16.94222 3.11201 -0.030015 0.026436 0.005811
13.75798 3.75893 5.12411 0.009575 0.019755 -0.025803
11.41312 6.86713 15.36089 -0.020561 -0.006374 0.000927
4.67363 2.60852 5.41584 0.003686 -0.011891 -0.001919
5.78497 4.24570 3.44721 0.018847 0.009582 -0.001958
0.36564 1.69772 8.04231 -0.010437 -0.006550 0.000811
1.82419 0.51793 10.02890 -0.001594 -0.018616 -0.004455
4.78126 2.99673 12.35179 -0.004967 0.030562 -0.008590
1.53276 3.12797 9.99388 -0.003819 0.026886 0.012457
4.99145 5.58677 13.26025 0.004339 0.002956 0.018172
2.99220 4.79184 11.55490 0.016039 0.003533 0.010164
16.33587 1.39712 16.31382 0.003495 -0.019195 0.005245
16.81885 6.23345 0.09846 0.001122 -0.016674 0.010499
4.33135 8.23060 4.90546 -0.000066 0.021666 -0.001088
5.63784 9.64650 2.97774 -0.012740 0.018522 0.000609
0.96749 5.31878 6.79556 0.008295 0.028088 0.026023
1.88074 5.66732 9.33662 -0.005911 -0.003081 0.003271
4.79668 8.24841 13.58609 -0.002833 -0.014062 0.016479
0.09714 7.31476 8.19764 -0.000497 0.011628 -0.005480
4.29412 14.57902 5.61685 -0.004882 -0.002635 -0.018915
1.66416 14.68189 0.95087 -0.002443 0.004596 -0.004197
4.08755 0.13441 5.64858 -0.007258 -0.023902 -0.006600
5.63300 15.97995 3.84973 0.006482 0.000338 -0.005106
3.02250 15.82915 3.38194 -0.004235 -0.008419 -0.002848
3.10259 14.02786 7.96204 -0.011187 0.006010 -0.012284
0.24552 13.40365 7.70054 0.003241 0.014365 -0.012331
1.12998 15.10347 9.47786 -0.004614 0.000357 0.002283
4.58292 0.32067 12.77105 0.001286 0.007995 0.008673
5.93819 15.63846 11.31330 -0.007074 -0.015448 0.005892
17.02678 13.09382 16.34809 -0.004018 -0.005910 -0.001987
9.67112 2.87562 5.50846 0.005686 0.001207 -0.002232
8.39871 4.26347 3.34106 -0.020627 0.011109 -0.009421
8.64882 1.33458 7.49353 0.007351 -0.002708 0.001142
5.94346 1.22500 7.42608 -0.007292 -0.008443 -0.009041
7.25059 0.30393 9.61295 -0.007796 -0.014730 0.006831
10.19638 2.84922 13.22986 -0.019914 -0.002974 0.043567
7.22139 2.88952 9.17932 -0.010578 -0.026879 -0.015282
9.18328 5.36631 13.46399 -0.025794 0.048359 0.048971
8.75344 4.08713 11.06258 -0.024288 0.005590 -0.004871
6.28932 1.78703 14.19502 -0.002363 0.003940 0.024366
6.87734 5.64267 1.34667 0.008373 0.010917 -0.001326
9.84736 8.65067 4.67922 -0.002419 0.008940 0.001245
7.03525 8.38127 1.17257 0.009919 -0.027615 -0.013670
10.92008 10.28998 2.69672 -0.005180 0.010352 0.008752
8.28832 10.05552 3.09580 -0.012713 0.015950 -0.010001
8.66660 6.94457 6.58438 -0.000065 0.006121 0.006710
7.88413 5.41033 8.76719 0.003475 0.042395 -0.017955
10.13840 9.99289 13.83078 -0.007775 0.112329 0.013070
10.87753 12.56195 13.72999 0.005064 -0.032611 -0.001200
11.34505 10.89100 11.66129 0.005828 0.025779 -0.001869
8.82472 11.82145 12.25589 -0.010335 -0.012673 -0.015936
8.85539 6.88880 0.05667 -0.034767 0.022065 0.059922
6.87674 11.14877 1.08460 -0.000642 -0.022970 0.021217
10.28855 14.53956 5.57183 -0.000787 0.010044 -0.013185
10.20717 0.20760 5.57375 0.002683 -0.022976 -0.013829
10.69652 15.94839 3.18400 0.003961 0.002184 -0.003466
8.31807 15.84867 4.36742 0.023684 0.000126 0.008753
8.84047 13.30548 7.58688 0.002103 -0.002583 -0.002504
6.03044 13.96292 7.74404 -0.001064 -0.003306 -0.003916
9.79591 15.01612 13.83589 0.009708 0.007669 -0.020798
7.84283 14.85155 9.58581 0.004092 -0.018377 -0.004697
9.35627 0.52052 14.15128 0.005016 0.007947 -0.000734
8.41916 16.28831 11.84504 -0.003303 0.007176 -0.001360
5.80762 12.59793 15.63652 0.017627 -0.009268 0.019129
11.64455 0.18864 0.75707 0.005336 -0.005338 0.008633
13.24060 2.27288 0.49016 0.008669 0.009529 0.005797
16.62010 4.05758 4.86657 -0.004088 0.032552 0.009924
12.64175 3.03159 10.03453 0.000121 -0.006123 -0.016695
0.21203 5.08952 11.39230 0.014072 0.000939 -0.001599
14.53257 4.71043 11.34059 0.012207 -0.007357 0.020491
11.18756 1.79632 15.72720 0.005562 -0.000546 0.005449
14.29031 7.41469 0.97797 -0.019115 -0.002888 -0.002377
12.46563 9.21064 0.54486 0.004446 -0.023418 0.002771
16.44815 11.61843 6.02816 -0.008153 0.000855 -0.007484
0.42628 10.50628 3.71619 0.012024 -0.009009 -0.012572
15.61576 6.10570 6.23675 0.016708 -0.017592 -0.019132
11.22853 7.76611 6.65136 -0.002142 -0.005362 0.002304
15.28869 11.82158 14.44682 0.006557 0.009521 0.005921
16.28429 11.50103 12.01643 -0.003296 0.006991 0.008400
13.67142 11.99119 12.14629 -0.013099 -0.005964 -0.011705
14.13331 8.31445 15.60201 0.007702 -0.002355 -0.009394
12.21028 6.79184 16.55451 0.017569 0.000820 0.015132
14.59114 12.87453 7.66065 -0.010871 -0.009919 0.002093
11.74769 13.27165 7.50259 0.003488 -0.010553 0.009998
12.97789 11.91868 9.54909 -0.008682 0.003634 -0.009343
13.53598 14.53430 9.42588 -0.002993 -0.019603 0.012800
15.88972 17.00949 13.95436 0.005726 -0.012104 0.002733
0.49289 16.15837 11.96353 -0.009891 0.003950 0.012457
15.17076 15.92806 11.39895 0.013233 0.004667 0.015310
14.21431 13.45158 16.15602 0.013861 -0.008884 -0.006215
11.57081 14.12516 15.70970 0.001706 0.000563 -0.002764
16.92856 4.77878 2.16999 -0.003686 -0.000614 -0.005803
1.64826 0.96514 16.06674 -0.013610 -0.017432 0.008314
3.94028 10.69829 4.49681 -0.007117 0.001605 -0.021253
0.22098 7.96113 10.18745 0.004101 0.000388 0.009141
1.76183 7.59410 17.04434 -0.022976 0.000137 0.004896
16.11324 8.72783 9.16977 -0.011409 0.006932 0.003120
6.99596 0.79418 16.44692 0.002709 0.012249 -0.008319
5.94320 2.95815 16.45108 0.004371 -0.003553 0.004748
10.72665 3.40404 3.34090 -0.006272 -0.015786 0.007919
8.36531 10.05654 10.58217 0.013439 0.006272 0.010750
7.05659 13.30608 0.42098 0.005203 0.004274 -0.029690
10.80151 16.78226 12.26310 -0.015298 0.014135 0.003325
15.38167 4.10559 0.47124 0.007890 -0.004968 0.004917
16.12796 3.78013 13.11313 -0.000911 -0.009979 -0.016128
0.61414 9.49757 6.01660 -0.007356 -0.009226 -0.011014
13.34988 10.71059 2.37269 -0.015873 0.003581 -0.009786
12.16164 7.62427 8.47567 0.004457 -0.010199 0.006546
12.59844 6.33700 7.31488 0.002092 0.003743 -0.003001
13.17045 14.23157 4.11968 0.006921 -0.008909 0.004054
0.56109 15.45482 3.10457 0.008797 -0.009655 -0.006449
13.81255 12.09920 4.91441 0.010088 0.013546 -0.007195
0.91546 1.01602 2.45967 0.001979 0.015526 0.000174
1.87583 3.62825 0.50477 0.004410 0.007075 -0.005248
3.26781 4.93351 6.01795 0.004520 -0.004069 -0.014306
2.81011 2.99141 7.30485 0.009730 -0.001641 0.006715
6.00852 6.08481 10.70444 -0.014388 -0.026961 -0.015684
16.24446 9.73805 0.90207 0.002149 -0.002404 0.013366
2.42502 8.12613 2.62413 0.022630 0.022538 -0.006297
2.25006 8.26035 6.67298 0.006715 0.010226 0.008835
2.91995 11.29310 13.72073 0.004302 0.002014 -0.007949
5.82013 9.56685 11.68300 -0.001238 -0.001255 -0.006940
0.60885 8.13815 14.59658 0.008752 0.011327 -0.008093
0.85799 12.53320 2.29608 0.003236 0.003870 -0.006121
5.89546 14.81600 14.26195 0.001655 0.010941 0.009028
2.72226 14.38203 11.90433 0.012401 -0.006693 -0.022470
3.10622 11.81547 16.39366 -0.000614 0.019192 -0.003328
10.75788 6.07721 3.69920 0.010383 0.008926 0.002674
11.32392 5.46881 10.78249 0.002009 0.013604 0.004368
8.47266 3.89540 15.09259 0.002491 -0.023489 0.027091
11.21021 11.06587 5.67491 0.005071 -0.008733 -0.004792
5.87549 8.34527 7.51114 -0.007834 -0.025413 0.006524
6.82771 5.65829 15.49354 -0.004027 0.024590 -0.003838
6.43580 11.39651 9.25503 -0.006482 0.005129 0.014988
9.40164 11.88397 15.66741 -0.011745 0.019796 0.000412
16.82392 1.08511 5.21485 -0.005426 -0.009580 -0.003417
15.22266 1.43388 2.67577 0.009917 0.041383 -0.005086
14.58298 3.34339 8.03450 0.009909 -0.024165 0.018345
12.34802 1.80097 6.57929 0.012935 0.001430 -0.014548
11.97325 16.63600 9.30424 -0.001995 0.003869 0.009262
15.92488 5.79948 14.51937 -0.004109 -0.013767 0.011755
13.37133 0.90704 14.60736 -0.003156 -0.011324 0.005726
13.59556 9.16478 13.06587 -0.003908 -0.006785 -0.007658
11.58916 11.29701 16.49244 -0.015043 0.000172 0.006142
15.15934 15.12353 5.87210 0.013334 -0.014102 -0.018925
12.41369 13.81350 2.05179 0.013991 0.008289 -0.008693
16.70250 13.48692 13.15662 0.001600 0.019047 0.015043
2.37745 1.03970 1.51288 -0.002660 0.004979 0.004839
1.05366 3.63131 16.09441 0.004162 0.010218 0.007731
3.52993 5.59620 4.41547 -0.006067 -0.002145 0.002625
3.93220 2.60355 8.58790 0.007862 0.009902 0.002583
5.23761 4.91629 9.64754 0.000638 0.012959 -0.004039
16.57281 8.48568 2.06635 -0.004399 -0.000243 -0.007269
3.27702 9.16997 1.50552 0.004838 -0.009770 -0.003870
3.21536 8.11608 8.12591 -0.009651 0.004858 -0.004791
4.08999 11.86117 12.51766 -0.007491 0.004839 0.010045
7.17936 9.27913 12.70447 -0.002370 -0.000452 0.001503
17.04839 9.56736 15.35894 0.007227 -0.027122 -0.011893
2.49836 12.16650 1.87369 0.006217 0.008608 0.003717
4.32847 15.40830 14.73476 -0.000337 0.009520 -0.006653
3.59136 14.82398 10.45316 -0.004618 -0.018654 -0.001584
3.69548 13.29499 17.06612 0.008102 -0.006182 0.013289
11.46841 5.48546 5.17847 0.003612 -0.003167 -0.009548
11.79682 5.72337 12.45760 -0.001994 0.011212 -0.017413
8.91029 3.08624 16.63339 0.008999 0.017517 0.007250
9.62456 10.79789 6.32475 0.004927 -0.006057 -0.004439
5.29434 6.93587 8.32938 -0.007689 0.004301 0.013345
7.29782 7.26866 15.09093 0.007364 -0.009844 -0.002845
6.03358 12.76040 10.27720 0.000824 -0.009531 -0.009747
8.29272 12.63950 14.59130 -0.003718 0.005851 -0.003052
15.12545 0.64049 5.33804 0.014349 -0.009631 0.001327
16.31549 2.76271 2.37909 0.004378 -0.009492 0.003748
15.12457 2.45603 9.42868 0.006349 0.013364 0.004653
11.60051 3.11420 7.43396 0.010340 -0.021402 -0.010185
12.11481 0.48603 10.77543 -0.007776 0.004362 -0.006573
14.36042 5.94435 13.76592 -0.001736 -0.004983 0.006303
13.22093 16.40084 15.35041 0.011571 0.025882 -0.007879
15.03907 8.97129 12.08396 -0.011330 -0.013263 -0.001391
10.81142 12.32259 0.53256 -0.000710 -0.001548 -0.009756
16.47924 14.48878 4.85879 -0.004945 0.010522 0.000670
13.72344 14.77294 1.46006 0.009380 -0.003887 0.009422
0.21706 14.62838 14.29047 0.006968 -0.003005 0.002010
6.49525 4.17480 7.20034 -0.004853 0.000690 0.010073
7.38525 3.22012 6.01684 -0.010465 0.023791 0.002368
7.49913 4.98348 5.98742 -0.008967 -0.020670 0.000721
3.57890 3.12108 15.11344 -0.005390 -0.035956 -0.003355
2.49450 2.01481 14.22336 -0.003008 0.002711 0.001866
3.53718 1.38746 15.52284 0.003641 0.022148 -0.009729
3.34784 7.01837 16.29704 0.000620 -0.009639 -0.004789
2.51799 6.41965 14.82747 -0.012857 0.000887 -0.008141
3.56540 5.33473 15.78481 -0.012828 0.033540 -0.001752
5.17033 8.86281 16.18737 -0.004585 0.017635 -0.006162
4.92496 10.61272 16.36978 -0.000082 -0.019600 -0.007434
3.63672 9.58794 15.68228 -0.018117 -0.002149 0.001088
0.39395 16.13778 6.39445 -0.003227 0.006219 -0.004171
2.07527 16.58038 6.74820 -0.007726 -0.007619 -0.007893
1.70472 15.21444 5.66580 0.002200 0.002803 0.006666
6.23538 7.39088 3.55585 0.002480 0.003377 0.000365
7.08697 6.70378 4.94900 0.001378 -0.000707 0.002376
7.99111 7.37424 3.58172 -0.001677 0.003218 0.001258
6.97251 9.62903 16.14869 0.018137 0.002653 -0.008153
7.77752 10.45266 14.77961 -0.001844 -0.011442 0.005788
8.63982 10.14120 16.28052 -0.001719 -0.011824 -0.000980
7.23964 14.71257 1.21069 0.000723 0.011857 -0.005781
6.73030 16.42039 0.99441 -0.006181 0.002424 -0.012034
8.46138 16.03662 1.32204 0.019704 0.004190 -0.010876
16.19222 15.82884 7.67939 -0.008195 0.000228 0.010829
15.68662 16.60762 9.16895 0.001261 -0.012603 0.011249
14.52737 16.41084 7.83898 -0.005404 -0.014773 0.002169
12.24418 4.38718 2.49526 -0.005076 0.004150 0.009607
13.63919 5.51409 2.38464 -0.018403 0.004726 0.002858
12.65245 5.15371 0.93889 -0.005714 0.007406 0.003827
16.97468 15.64534 16.79400 0.009744 -0.003289 0.004296
15.30432 15.01589 16.85678 0.009837 0.016798 0.006109
15.74977 16.42796 0.64466 0.000766 0.000171 0.000464
14.28218 2.02241 12.57877 -0.000984 -0.003108 0.003851
13.45548 3.07920 13.75073 -0.000826 -0.008390 -0.009363
12.50415 1.89754 12.82617 0.011060 0.004294 0.002900
0.94288 7.51083 4.64541 -0.002324 -0.019137 -0.018822
1.39525 6.04721 3.73593 -0.000334 0.010930 0.004905
16.94717 6.79140 3.48793 0.000637 0.008037 -0.002883
14.58126 9.86342 4.13139 0.008829 -0.008333 -0.000227
15.36814 8.31707 4.53416 -0.024252 0.020078 0.005137
14.62187 9.29372 5.81353 -0.006041 -0.007954 0.006685
11.36076 14.31502 10.25245 -0.008117 -0.015519 -0.000860
10.39649 12.85074 10.09517 -0.006360 0.013280 -0.008456
10.44849 13.69388 11.63898 -0.002150 0.002467 -0.002189
15.69961 13.85513 2.26665 -0.010201 -0.022093 0.011323
16.04772 12.24516 2.93354 -0.002073 0.009146 -0.002939
14.59763 12.48736 1.95183 -0.000803 0.001977 -0.005987
13.41697 14.33912 12.71379 -0.002416 0.012397 0.011112
13.03290 16.05357 12.96737 0.003644 -0.012752 -0.004234
11.80205 14.95637 12.34483 -0.003076 0.001830 0.008627
3.47449 11.59318 6.29878 -0.004132 -0.014861 0.000341
5.24744 11.54009 6.11390 0.007875 -0.017490 -0.001863
4.50637 11.39298 7.73074 0.001457 -0.025940 -0.000644
9.17523 8.02093 9.41921 0.014251 0.009135 0.004465
8.09464 9.15845 8.58162 0.003347 -0.011127 0.020396
7.49550 8.18527 9.94819 -0.010586 0.009407 0.010631
13.36019 16.35894 4.03697 -0.006104 0.009606 -0.003072
14.23561 16.93994 2.61123 0.008069 0.004362 -0.008644
12.98559 0.90869 3.38191 0.016038 -0.019510 0.003192
13.68403 3.93260 6.20330 -0.001640 0.001519 0.006228
13.68138 4.74104 4.63513 -0.008415 -0.026106 0.013245
12.90025 3.14760 4.80596 0.000339 0.011180 0.001977
15.82388 6.65566 7.02572 0.009488 0.005715 0.009956
11.00955 6.29774 8.15170 -0.005785 -0.000278 0.007936
0.67701 9.18595 8.95239 -0.004873 -0.003640 0.001291
16.12098 11.80441 11.10844 0.004282 0.003574 -0.002572
10.12371 9.11984 13.41000 -0.005174 -0.107068 -0.041826
9.13353 6.40294 16.41252 0.016407 -0.029763 -0.047566
15.03646 6.88490 0.63734 0.015647 -0.006650 -0.005985
10.67306 7.67906 15.43830 0.009111 -0.021814 0.007288
12.04757 7.05159 14.47820 0.004362 -0.005876 -0.016020
10.89026 5.91320 15.20464 -0.002420 0.019366 -0.006234
-----------------------------------------------------------------------------------
total drift: 0.086645 -0.049972 0.062465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7995336955 eV
energy without entropy= -2279.8233452800 energy(sigma->0) = -2279.80747089
d Force = 0.3492989E-02[-0.738E-03, 0.772E-02] d Energy = 0.3533578E-02-0.406E-04
d Force = 0.1645517E+02[ 0.164E+02, 0.165E+02] d Ewald = 0.1645518E+02-0.972E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003534 1 .order -0.003493 -0.007724 0.000738
(g-gl).g = 0.118E-01 g.g = 0.116E-01 gl.gl = 0.174E-01
g(Force) = 0.116E-01 g(Stress)= 0.000E+00 ortho = 0.596E-04
gamma = 0.67678
trial = 0.66459
opt step = 0.60814 (harmonic = 0.60665) maximal distance =0.00285512
next E = -2279.799565 (d E = -0.00356)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5606489E-05 (-0.8374464E-03)
number of electron 1204.0000465 magnetization
augmentation part 54.0475318 magnetization
free energy = -0.227979954210E+04 energy without entropy= -0.227982333411E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1648277E-04 (-0.2112829E-04)
number of electron 1204.0000465 magnetization
augmentation part 54.0472892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8384
0.8384
free energy = -0.227979955858E+04 energy without entropy= -0.227982335366E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1998604E-05 (-0.5981155E-06)
number of electron 1204.0000465 magnetization
augmentation part 54.0472892 magnetization
free energy = -0.227979955658E+04 energy without entropy= -0.227982335363E+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 -89.4663 2 -89.9289 3 -90.2758 4 -88.6280 5 -89.5963
6 -88.8520 7 -89.9787 8 -89.2227 9 -89.2168 10 -88.7943
11 -89.0189 12 -88.8396 13 -89.3808 14 -88.6953 15 -88.5405
16 -89.8361 17 -89.8712 18 -90.1059 19 -90.9738 20 -89.5720
21 -88.6084 22 -89.4392 23 -88.9602 24 -88.1680 25 -90.0832
26 -89.0249 27 -89.2486 28 -90.0149 29 -89.0628 30 -89.1200
31 -87.6348 32 -89.1168 33 -89.2896 34 -89.1416 35 -89.9748
36 -88.8086 37 -88.5118 38 -89.2560 39 -87.9453 40 -90.6107
41 -91.3351 42 -90.9184 43 -90.0734 44 -88.9469 45 -89.8151
46 -89.1455 47 -90.0789 48 -88.5172 49 -90.4575 50 -89.1059
51 -88.8460 52 -89.2913 53 -88.5191 54 -89.3307 55 -89.4301
56 -89.2451 57 -89.2004 58 -88.9355 59 -89.0004 60 -89.3765
61 -89.4283 62 -89.4350 63 -89.6769 64 -89.7464 65 -88.0549
66 -90.3872 67 -90.1812 68 -89.2581 69 -89.7920 70 -54.0111
71 -54.2227 72 -52.8012 73 -53.3899 74 -52.8311 75 -53.2918
76 -53.0608 77 -53.0391 78 -54.7216 79 -52.6915 80 -52.9291
81 -53.3382 82 -53.1993 83 -52.8580 84 -52.8041 85 -53.0620
86 -53.1552 87 -52.2097 88 -52.4501 89 -53.6241 90 -53.0619
91 -52.7798 92 -53.3456 93 -51.8521 94 -53.3423 95 -54.1716
96 -52.8388 97 -53.3897 98 -53.0661 99 -53.3240 100 -53.2396
101 -54.3644 102 -53.0971 103 -53.0505 104 -53.1198 105 -53.3301
106 -53.3151 107 -52.5431 108 -52.8589 109 -52.7013 110 -52.5050
111 -53.1071 112 -52.3904 113 -51.5614 114 -54.4882 115 -52.8015
116 -53.7038 117 -53.1584 118 -52.6273 119 -53.3313 120 -52.8452
121 -52.7690 122 -53.1369 123 -52.6182 124 -53.0797 125 -52.5993
126 -53.5822 127 -53.3642 128 -54.0374 129 -75.2711 130 -75.0156
131 -75.2732 132 -75.3963 133 -75.0342 134 -75.3501 135 -74.8987
136 -75.2093 137 -75.6779 138 -76.4956 139 -75.1595 140 -74.9151
141 -75.5435 142 -75.5321 143 -74.6040 144 -75.6543 145 -75.9416
146 -75.6358 147 -75.9483 148 -77.2495 149 -76.0796 150 -75.5096
151 -75.4904 152 -75.2997 153 -75.0889 154 -75.1828 155 -75.5284
156 -75.5176 157 -75.2556 158 -75.6074 159 -75.5467 160 -75.3963
161 -74.3541 162 -75.1264 163 -71.5063 164 -74.3915 165 -74.9592
166 -74.9734 167 -75.3079 168 -74.8290 169 -75.3737 170 -74.9964
171 -75.2211 172 -74.8622 173 -75.2223 174 -74.8953 175 -75.1269
176 -75.1041 177 -74.6474 178 -73.5121 179 -76.0411 180 -75.9822
181 -76.0853 182 -77.2265 183 -75.6195 184 -75.5037 185 -75.1516
186 -75.3706 187 -75.0552 188 -75.3554 189 -74.1552 190 -75.8114
191 -76.4685 192 -75.6875 193 -74.8609 194 -75.4778 195 -74.9951
196 -75.3737 197 -75.4456 198 -75.3868 199 -75.4634 200 -75.3357
201 -75.2461 202 -75.0969 203 -75.4580 204 -75.3889 205 -75.4025
206 -75.3321 207 -75.1461 208 -75.6032 209 -75.5686 210 -75.3618
211 -75.4010 212 -75.4909 213 -75.3454 214 -75.3079 215 -75.5075
216 -75.1369 217 -36.7627 218 -35.8006 219 -35.1336 220 -36.9551
221 -35.7388 222 -37.0527 223 -35.1350 224 -35.0263 225 -35.4228
226 -34.8938 227 -33.9655 228 -35.2662 229 -37.6284 230 -35.2064
231 -35.4002 232 -35.3911 233 -36.6293 234 -36.6215 235 -35.5867
236 -35.9871 237 -35.3922 238 -37.6440 239 -37.9726 240 -36.8955
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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
19.119 26.680 0.002 0.011 -0.014 0.003 0.021 -0.026
26.680 37.234 0.002 0.016 -0.020 0.005 0.030 -0.037
0.002 0.002 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
-0.014 -0.020 0.002 0.000 4.276 0.003 0.001 7.975
0.003 0.005 7.968 0.001 0.003 14.869 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.493 -3.331 0.174 -0.980 -1.024 -0.070 0.385 0.441
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0.174 -0.137 3.319 0.094 -0.278 -0.848 -0.018 0.064
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0.441 -0.324 0.064 -0.297 -1.324 -0.013 0.123 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 1014.70409 1014.70409 1014.70409
Ewald -5289.58672 -8348.54661 -4983.27662 652.81187 -1712.42068 961.32114
Hartree 12931.48303 10470.12038 12472.77017 418.29190 -1716.62801 468.20608
E(xc) -4968.08453 -4969.89918 -4966.86269 1.46307 0.60763 1.38331
Local -22600.43852-17128.54417-22367.55626 -1037.19511 3481.76002 -1354.53090
n-local -576.16359 -580.84727 -538.93303 -12.27234 -3.82174 6.85483
augment 254.42071 256.90192 245.51036 0.63922 -2.26119 -5.08254
Kinetic 19039.02693 19136.81190 18899.70522 -20.17528 -37.48657 -104.97268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -194.6385872 -149.2989262 -223.9387706 3.5633316 9.7494573 -26.8207645
in kB -62.1332502 -47.6597558 -71.4865632 1.1374999 3.1122578 -8.5618237
external PRESSURE = -60.4265230 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.192E+02 0.138E+02 0.236E+02 -.236E-11 -.696E-12 0.764E-13 0.192E+02 -.138E+02 -.235E+02 0.221E-02 -.262E-01 -.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68629 1.46934 17.06828 -0.005893 0.000750 -0.007552
4.51026 1.46389 6.59406 0.005895 0.008947 0.020870
16.87343 4.69527 0.69090 -0.001260 0.018319 -0.005160
5.33746 4.10098 5.05419 -0.011950 0.008342 -0.005092
1.70029 1.80416 9.00254 0.004472 -0.005884 -0.012917
4.82163 1.78876 13.46097 0.009231 -0.019387 -0.009809
1.63899 4.64762 10.61510 -0.004543 0.015168 0.005349
4.62640 4.59615 11.99060 -0.002895 -0.023277 -0.018184
0.30486 7.84618 17.00476 0.000096 0.004483 -0.008997
4.34577 7.09538 6.15235 -0.006868 -0.012205 0.013318
1.16426 10.17996 2.23092 -0.009120 0.003945 0.017895
4.20698 9.44509 3.76098 0.007272 0.009724 -0.013777
1.48022 6.41006 7.93524 -0.000106 0.005292 -0.008547
4.95608 6.80211 14.42872 0.007569 -0.002932 0.003237
5.08556 9.93147 13.85975 -0.005871 0.008241 -0.006141
1.38360 13.18447 0.04895 0.004649 -0.002527 -0.006142
4.49331 13.70892 7.05608 0.003078 -0.010190 0.012463
1.68974 15.80283 2.19801 -0.001032 0.003629 -0.003047
4.13484 15.90092 4.64747 0.006881 -0.020220 0.003179
1.47567 14.51961 7.97995 0.010315 -0.013243 0.004620
4.43239 12.96022 14.78950 -0.013903 0.006228 -0.011740
1.60968 16.09916 10.72758 0.010304 0.002879 -0.002095
4.64661 15.77981 12.37454 0.007438 -0.002999 -0.004377
6.90931 2.09256 15.69782 -0.001345 0.003738 -0.024138
9.98464 1.58768 6.54462 -0.016195 0.004133 0.015337
7.06002 5.20211 2.94362 0.010169 -0.022897 0.010344
9.74738 4.03481 4.27795 0.003918 0.006497 -0.003520
7.27006 1.44449 8.42979 -0.007609 0.009366 0.005932
9.88045 2.02879 14.62229 0.021645 0.033720 -0.024994
7.52149 4.31518 9.99929 0.032336 0.005487 0.031214
9.80678 4.35345 12.43820 0.026622 -0.031242 -0.059754
7.22483 6.95893 0.32757 0.008161 0.000583 -0.010507
9.98587 7.31206 5.66170 -0.005340 -0.022069 0.000898
6.98639 9.83915 2.01834 0.002168 0.044472 0.002956
9.73970 10.12520 3.88934 0.003051 0.008044 -0.010468
7.64906 6.81991 7.90026 0.008266 -0.000688 -0.015657
7.64304 11.11932 11.31771 -0.000475 0.004196 0.008719
10.27123 11.31342 12.86367 0.018879 -0.032302 0.027306
7.18754 12.13221 16.60826 0.003143 0.005504 0.011406
10.24655 13.17715 6.58998 -0.002296 -0.015217 0.006552
7.11944 15.88934 3.33168 -0.018774 0.003829 0.004653
9.99144 15.90226 4.69575 -0.014519 0.006550 0.002366
7.47295 13.57378 8.61610 -0.004714 -0.002483 -0.013675
10.23370 13.71995 14.77612 0.006771 -0.004574 0.002827
7.35803 16.05718 10.60682 -0.001296 0.006717 0.008956
9.58728 16.42227 13.01134 -0.007345 0.000651 0.005619
12.33975 1.14561 16.71697 -0.012458 0.009513 -0.010868
15.96935 1.30852 7.52795 0.016801 0.003337 -0.003667
14.07292 3.23801 1.49099 -0.004362 -0.009524 -0.009733
15.38224 2.97456 4.65388 0.001419 -0.000088 -0.003329
12.91619 1.78977 8.96039 -0.002474 0.012769 0.002517
15.45802 0.15236 15.57595 -0.006130 0.000219 -0.008229
13.02841 3.84790 11.43441 -0.008850 0.023808 0.010872
15.90150 4.99012 12.26915 -0.010306 0.005606 -0.021261
13.26658 7.97862 16.96527 0.004625 0.003105 0.005996
16.99947 5.49126 5.58007 -0.010078 -0.017114 0.000977
12.13449 10.50398 1.54115 -0.003199 0.004378 0.008083
16.80001 10.25051 5.16224 0.008994 -0.001556 0.011247
15.29637 8.13084 14.39488 -0.015042 -0.001100 0.006026
12.36103 12.07658 11.09623 0.012208 0.002448 0.025399
14.92954 11.21435 12.93983 -0.020325 -0.008740 -0.024795
12.62976 13.50631 16.83022 -0.010606 0.011427 -0.015609
16.03454 13.01229 6.80151 0.014827 -0.008486 0.003325
11.95298 16.18068 2.01807 -0.016770 -0.006393 -0.001110
14.35896 13.34972 4.31034 0.006507 0.007907 0.007289
13.17662 13.18582 8.49029 0.008094 -0.005834 -0.015928
15.66433 13.21599 15.27811 -0.001513 -0.005419 0.000410
13.64257 15.69321 10.68327 -0.003970 0.009008 -0.001624
16.18707 15.87329 12.73803 0.001655 0.005626 -0.019573
1.37137 0.56643 1.55560 -0.007536 0.012693 -0.000327
0.90906 3.39908 0.01696 0.004807 0.014492 0.004876
4.03392 5.40084 5.37723 0.011134 -0.005411 0.004700
3.22635 2.13374 7.87317 -0.012270 0.010082 -0.006654
5.82145 4.99977 10.58484 0.006915 0.040006 0.017998
17.04936 9.07048 1.25870 0.000280 0.004790 -0.003512
2.78336 9.16580 2.49735 -0.008433 -0.025014 0.020713
2.83281 7.53140 7.26921 -0.011817 0.012382 -0.005504
17.14487 8.35020 9.18206 0.012625 0.000564 -0.011157
3.99277 11.50176 13.55579 0.008291 -0.005537 0.001575
6.45343 10.07676 12.44508 0.011919 -0.004577 0.016093
16.95457 8.46599 15.28037 -0.011019 0.036791 0.014382
1.45387 11.97124 1.55362 -0.006135 0.002438 0.004258
4.82164 14.73587 14.00197 -0.012376 0.011835 0.001041
3.14770 15.25360 11.36986 -0.013148 -0.032205 0.009699
3.04992 12.91558 16.24620 -0.022552 -0.024445 -0.010318
10.49128 5.73255 4.71935 -0.002505 0.005660 -0.000431
11.52750 4.93653 11.72942 0.010039 0.012739 0.023967
8.57132 2.90967 15.59935 -0.019283 0.022638 -0.020275
10.16013 11.40520 5.56939 -0.008490 -0.016668 -0.004647
5.82275 7.23945 7.40150 0.014102 0.026827 -0.013184
6.51049 6.71377 15.63862 -0.012071 -0.023904 0.003039
6.89786 12.20086 9.86365 0.010328 -0.014739 -0.003090
8.82477 12.82166 15.55189 0.013018 -0.029092 0.021778
15.85197 1.42801 5.61564 -0.016764 -0.014479 0.007185
15.29846 2.52923 2.73935 -0.020390 -0.043172 0.001406
14.67638 2.31510 8.42471 -0.010169 0.024123 -0.021604
11.66114 2.00556 7.42476 -0.020799 0.031091 0.012718
12.71310 0.12790 9.91360 0.006484 -0.008237 0.000017
15.40848 6.30344 13.67582 0.005173 -0.009158 0.007065
13.58336 0.36677 15.54614 0.003036 -0.022054 0.001627
11.76783 6.95694 7.69473 -0.003288 0.013047 -0.001761
14.68672 9.35074 13.06021 0.008298 -0.007048 0.001010
11.79113 11.87694 0.26249 -0.001993 -0.004856 0.002814
15.59819 14.20737 5.45467 -0.025087 0.009780 0.006600
12.65049 14.57242 1.28447 -0.007974 -0.005885 0.009544
16.40792 14.31204 13.83391 -0.008293 -0.009055 0.000432
6.81458 4.14627 6.15319 0.014699 -0.009279 -0.021639
3.48273 2.10748 14.69545 0.019227 0.020368 0.020552
3.44212 6.36811 15.42065 0.023168 -0.020400 0.010202
4.73058 9.75416 15.72535 0.029817 -0.000737 0.001849
1.39278 15.73980 6.58147 0.006978 0.002800 0.018143
7.10070 6.79572 3.86134 -0.001557 -0.012063 -0.025424
7.65831 10.42560 15.86973 -0.012310 0.002503 0.013337
7.42167 15.77164 1.55009 -0.013771 -0.009141 0.019846
15.57723 16.63578 8.07514 0.014090 0.000705 -0.006521
13.07887 4.73035 1.86122 0.020733 0.001008 0.003549
15.91438 15.91845 16.82955 -0.012686 0.005839 -0.006474
13.35765 2.58623 12.77098 -0.004905 -0.002100 -0.011432
0.56436 6.56160 4.23993 0.010709 0.016409 0.019298
15.20059 9.34684 4.87952 0.020190 -0.031810 -0.016265
11.05780 13.40956 10.77901 0.016680 -0.010916 -0.006958
15.24109 12.95549 2.70489 0.005800 0.012244 0.011579
12.85819 15.19201 12.30336 0.012604 0.001491 0.000410
4.42722 11.89132 6.75202 0.004069 0.009017 0.018310
8.14591 8.17118 9.06321 -0.005483 0.027340 -0.024607
13.25939 16.94217 3.11202 -0.030511 0.024688 0.004329
13.75795 3.75894 5.12414 0.011167 0.016835 -0.025006
11.41311 6.86721 15.36086 -0.018807 -0.007866 0.002194
4.67362 2.60856 5.41588 0.004003 -0.011112 -0.003051
5.78495 4.24581 3.44721 0.018206 0.007748 -0.000848
0.36561 1.69768 8.04241 -0.010656 -0.006031 -0.000916
1.82411 0.51799 10.02891 -0.000347 -0.019908 -0.003619
4.78126 2.99679 12.35188 -0.004712 0.027876 -0.009345
1.53280 3.12791 9.99384 -0.004144 0.027374 0.013039
4.99138 5.58684 13.26019 0.005130 0.002145 0.018572
2.99224 4.79171 11.55486 0.013634 0.004897 0.009592
16.33587 1.39702 16.31381 0.004388 -0.016956 0.005845
16.81894 6.23339 0.09851 0.000399 -0.012949 0.008655
4.33133 8.23051 4.90544 0.000220 0.022111 -0.000857
5.63783 9.64635 2.97776 -0.010921 0.020325 -0.000611
0.96748 5.31888 6.79558 0.006980 0.026052 0.023783
1.88069 5.66720 9.33661 -0.005248 -0.001012 0.002565
4.79673 8.24841 13.58609 -0.003172 -0.012966 0.016223
0.09713 7.31471 8.19764 0.000507 0.011583 -0.005254
4.29412 14.57921 5.61692 -0.004486 -0.005929 -0.018213
1.66414 14.68182 0.95096 -0.002223 0.005018 -0.005556
4.08766 0.13451 5.64856 -0.008364 -0.024598 -0.006588
5.63303 15.97995 3.84978 0.005021 0.000448 -0.005218
3.02246 15.82920 3.38198 -0.002792 -0.008610 -0.002732
3.10254 14.02783 7.96200 -0.009942 0.006211 -0.011633
0.24555 13.40371 7.70052 0.001745 0.012347 -0.012239
1.13002 15.10357 9.47780 -0.004667 -0.000994 0.002558
4.58297 0.32073 12.77106 0.000271 0.005430 0.007395
5.93818 15.63865 11.31330 -0.006554 -0.017321 0.005424
17.02678 13.09390 16.34810 -0.004005 -0.006646 -0.001965
9.67113 2.87556 5.50839 0.005508 0.002974 -0.001616
8.39870 4.26360 3.34109 -0.019346 0.008983 -0.009149
8.64881 1.33466 7.49350 0.007690 -0.003505 0.001676
5.94345 1.22513 7.42612 -0.006954 -0.009575 -0.008865
7.25069 0.30396 9.61291 -0.008840 -0.014862 0.007577
10.19631 2.84918 13.22992 -0.018020 -0.002470 0.040597
7.22147 2.88951 9.17932 -0.011322 -0.026303 -0.014598
9.18322 5.36631 13.46415 -0.018467 0.036899 0.036581
8.75345 4.08716 11.06257 -0.024240 0.004302 -0.006249
6.28932 1.78702 14.19497 -0.002599 0.003788 0.024634
6.87736 5.64283 1.34670 0.007870 0.007774 -0.000229
9.84739 8.65064 4.67922 -0.002437 0.008553 0.001634
7.03526 8.38118 1.17252 0.008980 -0.022092 -0.011028
10.92007 10.28986 2.69669 -0.004327 0.011661 0.008505
8.28837 10.05531 3.09581 -0.013420 0.018343 -0.010373
8.66659 6.94456 6.58441 0.000414 0.006040 0.005949
7.88406 5.41032 8.76718 0.004334 0.040492 -0.016974
10.13846 9.99322 13.83088 -0.008565 0.091744 0.009024
10.87747 12.56202 13.72991 0.005449 -0.030118 0.001721
11.34508 10.89108 11.66121 0.003576 0.024744 0.001242
8.82460 11.82142 12.25588 -0.007229 -0.013035 -0.014834
8.85532 6.88893 0.05678 -0.028716 0.015706 0.049461
6.87676 11.14857 1.08463 -0.001097 -0.017171 0.018466
10.28853 14.53965 5.57188 -0.000478 0.007620 -0.012858
10.20710 0.20758 5.57375 0.003625 -0.021012 -0.012698
10.69661 15.94842 3.18403 0.002094 0.001608 -0.003072
8.31812 15.84868 4.36746 0.020077 -0.000078 0.006674
8.84047 13.30555 7.58692 0.001922 -0.003401 -0.002901
6.03042 13.96282 7.74408 -0.001108 -0.001608 -0.004507
9.79590 15.01621 13.83598 0.009932 0.003482 -0.019154
7.84272 14.85159 9.58579 0.005382 -0.017977 -0.004268
9.35633 0.52056 14.15119 0.003950 0.005394 0.000022
8.41919 16.28827 11.84502 -0.003114 0.007389 -0.000748
5.80765 12.59788 15.63651 0.016222 -0.008102 0.018117
11.64463 0.18862 0.75707 0.003988 -0.005315 0.008415
13.24052 2.27289 0.49021 0.009250 0.009039 0.005011
16.62011 4.05762 4.86667 -0.004761 0.029895 0.007800
12.64176 3.03146 10.03455 -0.000332 -0.004222 -0.016095
0.21202 5.08939 11.39224 0.013881 0.002435 -0.000863
14.53258 4.71039 11.34061 0.011238 -0.006796 0.019725
11.18756 1.79624 15.72722 0.005124 0.000517 0.004923
14.29025 7.41477 0.97800 -0.016432 -0.004507 -0.002622
12.46567 9.21070 0.54481 0.003566 -0.022128 0.004042
16.44814 11.61847 6.02819 -0.007650 0.000428 -0.007608
0.42626 10.50630 3.71613 0.011622 -0.008622 -0.010583
15.61568 6.10565 6.23669 0.016876 -0.014497 -0.015031
11.22857 7.76609 6.65129 -0.003789 -0.005777 0.002272
15.28871 11.82170 14.44684 0.005587 0.006544 0.004354
16.28430 11.50093 12.01643 -0.003786 0.007854 0.008181
13.67141 11.99110 12.14632 -0.012412 -0.004754 -0.011587
14.13333 8.31444 15.60194 0.006721 -0.002259 -0.007275
12.21025 6.79192 16.55459 0.018228 0.001259 0.013278
14.59116 12.87461 7.66069 -0.010351 -0.010590 0.001030
11.74772 13.27172 7.50257 0.002631 -0.011092 0.009651
12.97794 11.91887 9.54908 -0.009576 0.001013 -0.007487
13.53595 14.53435 9.42584 -0.002577 -0.018742 0.013353
15.88973 17.00932 13.95437 0.005088 -0.009110 0.003763
0.49285 16.15833 11.96351 -0.008694 0.004443 0.012073
15.17077 15.92800 11.39896 0.012064 0.005478 0.014127
14.21431 13.45159 16.15603 0.013414 -0.008680 -0.006283
11.57079 14.12495 15.70969 0.001359 0.003809 -0.003183
16.92858 4.77880 2.16994 -0.003751 -0.000772 -0.005902
1.64827 0.96532 16.06674 -0.013265 -0.017981 0.007971
3.94035 10.69810 4.49687 -0.007293 0.002547 -0.020899
0.22098 7.96112 10.18753 0.003727 0.000858 0.007279
1.76183 7.59411 17.04432 -0.022261 0.000013 0.004926
16.11319 8.72775 9.16970 -0.009869 0.007001 0.003481
6.99595 0.79428 16.44693 0.002739 0.011415 -0.008045
5.94318 2.95811 16.45108 0.004605 -0.003550 0.004413
10.72662 3.40420 3.34095 -0.005755 -0.016233 0.007305
8.36523 10.05658 10.58212 0.013365 0.005879 0.010609
7.05655 13.30585 0.42109 0.005412 0.004643 -0.029861
10.80155 16.78216 12.26316 -0.015794 0.013995 0.003474
15.38170 4.10567 0.47121 0.007217 -0.005334 0.004910
16.12795 3.78027 13.11320 -0.000804 -0.010396 -0.015934
0.61409 9.49772 6.01663 -0.006822 -0.009621 -0.010912
13.34989 10.71053 2.37265 -0.015306 0.003751 -0.009071
12.16164 7.62427 8.47566 0.004370 -0.010186 0.006397
12.59850 6.33703 7.31485 0.001320 0.003682 -0.002402
13.17045 14.23154 4.11967 0.006757 -0.008585 0.004069
0.56110 15.45492 3.10454 0.008497 -0.009797 -0.006129
13.81253 12.09925 4.91441 0.009930 0.012994 -0.007029
0.91547 1.01585 2.45965 0.001645 0.016314 0.000536
1.87577 3.62818 0.50477 0.004247 0.007231 -0.005300
3.26783 4.93367 6.01800 0.004050 -0.004858 -0.014116
2.81009 2.99128 7.30488 0.008742 0.000874 0.005310
6.00855 6.08455 10.70449 -0.013669 -0.021692 -0.015356
16.24448 9.73793 0.90200 0.001438 -0.001295 0.013190
2.42496 8.12632 2.62412 0.021494 0.018340 -0.005821
2.25004 8.26018 6.67300 0.005942 0.011886 0.007793
2.91996 11.29314 13.72077 0.004375 0.001763 -0.008058
5.82013 9.56686 11.68297 -0.001489 -0.001660 -0.006874
0.60883 8.13813 14.59659 0.009184 0.011103 -0.008438
0.85799 12.53307 2.29613 0.002894 0.004720 -0.005889
5.89547 14.81592 14.26192 0.001519 0.011018 0.008985
2.72227 14.38233 11.90435 0.011193 -0.009934 -0.020893
3.10623 11.81562 16.39370 -0.000355 0.014650 -0.002949
10.75782 6.07707 3.69919 0.010511 0.009412 0.002551
11.32390 5.46866 10.78251 0.001935 0.014538 0.003541
8.47265 3.89518 15.09258 0.002302 -0.018680 0.025055
11.21022 11.06596 5.67496 0.005325 -0.009078 -0.004766
5.87551 8.34513 7.51111 -0.007613 -0.020927 0.006839
6.82769 5.65845 15.49359 -0.002810 0.020314 -0.004490
6.43590 11.39669 9.25500 -0.007643 0.003070 0.013825
9.40164 11.88411 15.66734 -0.009724 0.015609 0.001172
16.82394 1.08519 5.21487 -0.005295 -0.009862 -0.003394
15.22263 1.43408 2.67579 0.009789 0.036329 -0.005131
14.58299 3.34317 8.03446 0.009410 -0.020534 0.017553
12.34805 1.80099 6.57929 0.012294 0.001487 -0.013990
11.97328 16.63611 9.30420 -0.002485 0.002861 0.009090
15.92489 5.79963 14.51933 -0.003861 -0.014339 0.011959
13.37135 0.90700 14.60739 -0.003517 -0.010354 0.004284
13.59559 9.16485 13.06590 -0.003604 -0.006928 -0.007615
11.58925 11.29714 16.49240 -0.015214 -0.000690 0.005887
15.15933 15.12332 5.87216 0.012869 -0.011905 -0.018575
12.41363 13.81365 2.05181 0.013725 0.006420 -0.007839
16.70248 13.48702 13.15655 0.002016 0.017222 0.014438
2.37746 1.03960 1.51288 -0.002490 0.005432 0.004737
1.05366 3.63121 16.09438 0.003991 0.010321 0.007982
3.52997 5.59618 4.41546 -0.005990 -0.002017 0.003172
3.93220 2.60346 8.58786 0.008108 0.010485 0.003140
5.23757 4.91624 9.64758 0.000638 0.012961 -0.004488
16.57284 8.48577 2.06639 -0.004626 -0.000852 -0.006999
3.27701 9.17001 1.50553 0.004740 -0.009847 -0.003850
3.21538 8.11594 8.12586 -0.009224 0.006072 -0.003832
4.09003 11.86108 12.51767 -0.007566 0.005270 0.009557
7.17935 9.27920 12.70443 -0.001418 -0.001886 0.001906
17.04833 9.56714 15.35898 0.007682 -0.022145 -0.011635
2.49835 12.16642 1.87368 0.006078 0.008874 0.003603
4.32851 15.40812 14.73480 -0.001003 0.010946 -0.005760
3.59139 14.82412 10.45322 -0.004374 -0.019247 -0.002322
3.69552 13.29500 17.06614 0.007606 -0.006150 0.012742
11.46836 5.48554 5.17852 0.003747 -0.003497 -0.009565
11.79684 5.72315 12.45758 -0.001783 0.013590 -0.015423
8.91027 3.08613 16.63337 0.008698 0.017757 0.006636
9.62455 10.79805 6.32479 0.004324 -0.007360 -0.003708
5.29432 6.93588 8.32936 -0.007415 0.004299 0.013068
7.29781 7.26866 15.09096 0.007899 -0.009324 -0.003319
6.03359 12.76035 10.27727 0.000185 -0.008682 -0.009681
8.29270 12.63944 14.59127 -0.003665 0.005957 -0.003196
15.12544 0.64072 5.33803 0.013493 -0.011213 0.001128
16.31547 2.76274 2.37904 0.005114 -0.009404 0.003667
15.12458 2.45596 9.42871 0.006101 0.013525 0.004382
11.60046 3.11402 7.43399 0.010247 -0.016392 -0.009941
12.11488 0.48594 10.77545 -0.007906 0.004763 -0.006557
14.36043 5.94440 13.76590 -0.001870 -0.005111 0.006213
13.22091 16.40099 15.35050 0.010623 0.022210 -0.008709
15.03911 8.97144 12.08400 -0.011304 -0.013680 -0.001646
10.81147 12.32251 0.53260 -0.001272 -0.000884 -0.009723
16.47926 14.48867 4.85878 -0.005071 0.010954 0.000795
13.72340 14.77293 1.46002 0.009343 -0.003827 0.009434
0.21704 14.62834 14.29048 0.006825 -0.002879 0.001634
6.49524 4.17480 7.20038 -0.004472 0.000647 0.009906
7.38527 3.22017 6.01684 -0.009556 0.022107 0.002396
7.49913 4.98347 5.98740 -0.008408 -0.020024 0.000964
3.57894 3.12100 15.11337 -0.005662 -0.033427 -0.002231
2.49446 2.01480 14.22330 -0.003116 0.002772 0.002265
3.53718 1.38747 15.52282 0.003301 0.021284 -0.008793
3.34786 7.01834 16.29704 0.000292 -0.009225 -0.004367
2.51794 6.41964 14.82746 -0.012025 0.000855 -0.007533
3.56548 5.33482 15.78476 -0.012933 0.030942 -0.000878
5.17033 8.86284 16.18737 -0.004272 0.016571 -0.005546
4.92496 10.61271 16.36976 -0.000104 -0.019127 -0.007027
3.63666 9.58795 15.68227 -0.016920 -0.002012 0.001243
0.39390 16.13771 6.39447 -0.002656 0.006525 -0.004313
2.07530 16.58029 6.74827 -0.007961 -0.007168 -0.008278
1.70472 15.21444 5.66573 0.002028 0.003001 0.006985
6.23532 7.39080 3.55581 0.003873 0.003002 0.001082
7.08696 6.70375 4.94908 0.001408 -0.000307 0.000787
7.99116 7.37416 3.58168 -0.002956 0.003011 0.001918
6.97247 9.62918 16.14871 0.017772 0.001542 -0.008141
7.77752 10.45274 14.77958 -0.001830 -0.011665 0.005745
8.63983 10.14133 16.28053 -0.002061 -0.012081 -0.001264
7.23964 14.71262 1.21069 0.000625 0.010447 -0.005938
6.73027 16.42035 0.99440 -0.005522 0.002198 -0.011392
8.46141 16.03660 1.32206 0.018634 0.004064 -0.010521
16.19227 15.82895 7.67932 -0.009058 0.000592 0.011442
15.68662 16.60770 9.16898 0.001157 -0.012681 0.009554
14.52730 16.41094 7.83895 -0.003684 -0.014732 0.002477
12.24416 4.38716 2.49527 -0.004021 0.004482 0.008784
13.63929 5.51394 2.38461 -0.018676 0.005262 0.002761
12.65245 5.15364 0.93880 -0.005291 0.007397 0.004817
16.97473 15.64538 16.79396 0.008658 -0.003403 0.004544
15.30425 15.01592 16.85669 0.010674 0.017217 0.006484
15.74977 16.42795 0.64469 0.000842 -0.000097 0.000109
14.28222 2.02249 12.57873 -0.001649 -0.003273 0.004211
13.45549 3.07921 13.75078 -0.000890 -0.008496 -0.009655
12.50409 1.89763 12.82613 0.011201 0.003669 0.003220
0.94284 7.51068 4.64550 -0.001875 -0.017399 -0.018856
1.39528 6.04720 3.73589 -0.000573 0.010870 0.004982
16.94711 6.79134 3.48791 0.001279 0.008313 -0.002642
14.58120 9.86341 4.13137 0.008707 -0.008208 -0.000129
15.36827 8.31723 4.53419 -0.024367 0.017819 0.004599
14.62184 9.29375 5.81358 -0.005715 -0.007963 0.005937
11.36085 14.31494 10.25245 -0.008902 -0.015452 -0.000265
10.39651 12.85070 10.09518 -0.006229 0.013375 -0.008095
10.44849 13.69380 11.63906 -0.002185 0.002905 -0.002668
15.69962 13.85508 2.26664 -0.009553 -0.020642 0.010571
16.04773 12.24520 2.93358 -0.001447 0.008220 -0.003099
14.59758 12.48738 1.95182 -0.000376 0.001821 -0.005973
13.41699 14.33917 12.71372 -0.002352 0.011470 0.011470
13.03288 16.05350 12.96735 0.003648 -0.011540 -0.003366
11.80201 14.95637 12.34479 -0.003634 0.001546 0.008839
3.47441 11.59327 6.29875 -0.002529 -0.014437 0.001064
5.24748 11.54018 6.11386 0.006474 -0.016987 -0.000820
4.50637 11.39320 7.73078 0.001297 -0.025847 -0.001932
9.17531 8.02088 9.41923 0.012274 0.009310 0.003798
8.09462 9.15828 8.58152 0.003358 -0.009977 0.020449
7.49547 8.18523 9.94824 -0.009450 0.009487 0.009168
13.36020 16.35894 4.03701 -0.005923 0.009538 -0.003242
14.23568 16.93993 2.61123 0.007611 0.004415 -0.008206
12.98552 0.90856 3.38186 0.016013 -0.017718 0.003643
13.68404 3.93259 6.20335 -0.001862 0.001708 0.005836
13.68147 4.74093 4.63511 -0.009068 -0.023362 0.012434
12.90027 3.14759 4.80593 0.000139 0.011106 0.002121
15.82389 6.65565 7.02572 0.008556 0.003712 0.007025
11.00949 6.29776 8.15170 -0.004604 0.000155 0.007267
0.67707 9.18590 8.95234 -0.005846 -0.004174 0.001723
16.12093 11.80438 11.10847 0.004501 0.003502 -0.002219
10.12374 9.11992 13.40990 -0.005066 -0.093625 -0.034746
9.13352 6.40292 16.41248 0.013600 -0.024403 -0.038731
15.03638 6.88492 0.63732 0.014460 -0.005772 -0.005151
10.67299 7.67906 15.43828 0.009266 -0.021206 0.006985
12.04763 7.05160 14.47817 0.003488 -0.005754 -0.015109
10.89030 5.91322 15.20470 -0.002239 0.019845 -0.006718
-----------------------------------------------------------------------------------
total drift: 0.087064 -0.055306 0.061133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7995565800 eV
energy without entropy= -2279.8233536281 energy(sigma->0) = -2279.80748893
d Force = 0.2930527E-04[-0.404E-05, 0.627E-04] d Energy = 0.2288453E-04 0.642E-05
d Force =-0.1396774E+01[-0.140E+01,-0.140E+01] d Ewald =-0.1396773E+01-0.612E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1349207E-02 (-0.9463024E-01)
number of electron 1204.0000464 magnetization
augmentation part 54.0422991 magnetization
free energy = -0.227980090779E+04 energy without entropy= -0.227982472376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1850410E-02 (-0.2261965E-02)
number of electron 1204.0000464 magnetization
augmentation part 54.0441771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
0.8822
free energy = -0.227980275820E+04 energy without entropy= -0.227982664500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2409045E-03 (-0.5484757E-04)
number of electron 1204.0000464 magnetization
augmentation part 54.0444930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
1.0294 1.8407
free energy = -0.227980251729E+04 energy without entropy= -0.227982642763E+04
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----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8920037E-04 (-0.5796297E-04)
number of electron 1204.0000464 magnetization
augmentation part 54.0438706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
1.9090 0.9721 0.8100
free energy = -0.227980242809E+04 energy without entropy= -0.227982638785E+04
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----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2017914E-05 (-0.1607288E-04)
number of electron 1204.0000464 magnetization
augmentation part 54.0441788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
2.1015 0.8098 0.8765 0.8765
free energy = -0.227980243011E+04 energy without entropy= -0.227982641056E+04
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----------------------------------------- Iteration 12( 6) ---------------------------------------