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 1.95 70 2.00
2 0.263 0.086 0.384- 129 1.65 159 1.68 147 1.69 73 1.94
3 0.984 0.275 0.040- 217 1.48 229 1.62 138 1.65 71 1.89
4 0.311 0.240 0.295- 129 1.67 130 1.68 107 1.84 72 1.88
5 0.099 0.106 0.525- 131 1.65 132 1.65 134 1.67 73 1.93
6 0.281 0.105 0.785- 153 1.64 165 1.64 133 1.64 108 1.85
7 0.096 0.272 0.619- 134 1.65 142 1.65 136 1.65 194 1.69
8 0.270 0.269 0.699- 133 1.65 135 1.65 136 1.70 74 1.89
9 0.018 0.460 0.992- 221 1.48 138 1.75 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.89 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.94 82 1.94 75 1.94
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.68 76 1.92
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.68 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.69 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.73 110 1.91 79 1.95 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.77 82 1.94 85 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.70 184 1.70 124 1.85
18 0.099 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.97
19 0.241 0.932 0.271- 147 1.64 145 1.65 149 1.69 148 1.70
20 0.086 0.851 0.465- 152 1.65 151 1.68 150 1.70 111 1.86
21 0.258 0.759 0.862- 189 1.66 79 1.96 83 1.99 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 1.66 154 1.68 84 1.88 83 1.95
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 1.69 180 1.71 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.69 112 1.84
27 0.568 0.237 0.250- 225 1.50 157 1.66 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.65 158 1.67 159 1.68
29 0.576 0.119 0.852- 161 1.65 187 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 1.93
31 0.572 0.255 0.725- 163 1.57 161 1.75 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.70 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.65 167 1.67 86 1.91
34 0.407 0.576 0.118- 178 1.61 140 1.67 168 1.69 170 1.70
35 0.568 0.593 0.227- 170 1.66 167 1.68 169 1.69 89 2.16
36 0.446 0.400 0.461- 171 1.67 172 1.67 125 1.85 90 1.94
37 0.446 0.652 0.660- 226 1.48 176 1.66 80 1.94 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 1.92 178 1.93 93 2.06
40 0.597 0.772 0.384- 179 1.71 183 1.73 209 1.76 89 2.06
41 0.415 0.931 0.194- 148 1.58 182 1.58 114 1.81
42 0.583 0.932 0.274- 180 1.64 179 1.65 181 1.67 182 1.71
43 0.436 0.796 0.503- 186 1.65 184 1.73 183 1.73 92 1.94
44 0.597 0.804 0.861- 185 1.67 216 1.68 174 1.69 93 1.84
45 0.429 0.941 0.618- 154 1.64 188 1.65 160 1.65 186 1.66
46 0.559 0.962 0.759- 228 1.47 187 1.65 185 1.65 188 1.66
47 0.720 0.067 0.975- 196 1.66 190 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 1.84 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.87 94 1.89 95 1.97
51 0.753 0.105 0.523- 193 1.67 96 1.91 98 1.93 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 1.87 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 1.64 206 1.65 197 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 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.66 200 1.66 120 1.86
59 0.892 0.476 0.839- 206 1.69 81 1.91 102 1.91 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.90
61 0.871 0.657 0.755- 204 1.66 203 1.66 205 1.68 102 1.89
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 1.65 151 1.68 208 1.69 104 1.85
64 0.697 0.948 0.118- 190 1.69 181 1.73 126 1.86 105 1.91
65 0.837 0.782 0.251- 237 1.49 235 1.50 122 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 1.67 215 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 1.93
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 1.97 1 2.00
71 0.053 0.199 0.001- 239 1.11 274 1.11 3 1.89 1 1.95
72 0.235 0.317 0.314- 240 1.10 275 1.10 4 1.88 10 1.89
73 0.188 0.125 0.459- 276 1.11 241 1.11 5 1.93 2 1.94
74 0.339 0.293 0.617- 242 1.11 277 1.11 8 1.89 30 1.93
75 0.994 0.531 0.073- 278 1.10 243 1.11 9 1.91 11 1.94
76 0.162 0.537 0.146- 244 1.10 279 1.11 12 1.92 11 1.94
77 0.165 0.441 0.424- 280 1.10 245 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 373 1.10 222 1.10 220 1.10 144 1.43
79 0.233 0.674 0.791- 281 1.10 246 1.10 15 1.95 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 1.11 248 1.11 9 1.90 59 1.91
82 0.085 0.701 0.091- 249 1.11 284 1.11 16 1.94 11 1.94
83 0.281 0.864 0.816- 250 1.11 285 1.11 23 1.95 21 1.99
84 0.184 0.894 0.663- 251 1.11 286 1.11 22 1.87 23 1.88
85 0.178 0.757 0.947- 287 1.11 252 1.11 16 1.94 21 2.01
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.91 33 1.91
87 0.672 0.289 0.684- 289 1.10 254 1.11 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 2.06 35 2.16
90 0.340 0.424 0.432- 292 1.11 257 1.11 10 1.94 36 1.94
91 0.380 0.394 0.912- 293 1.11 258 1.11 14 1.97 32 1.99
92 0.402 0.715 0.575- 259 1.11 294 1.11 43 1.94 37 1.96
93 0.514 0.751 0.907- 260 1.11 295 1.11 44 1.84 39 2.06
94 0.924 0.084 0.327- 296 1.10 261 1.11 50 1.89 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 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- 264 1.11 299 1.11 25 1.94 51 2.00
98 0.741 0.007 0.578- 265 1.11 300 1.11 51 1.93 68 1.93
99 0.898 0.370 0.797- 301 1.11 266 1.11 59 1.97 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 372 1.10 234 1.11 202 1.43
102 0.857 0.548 0.762- 303 1.11 268 1.11 61 1.89 59 1.91
103 0.688 0.696 0.015- 269 1.11 304 1.11 57 1.91 62 1.92
104 0.910 0.832 0.318- 305 1.10 270 1.10 63 1.85 65 1.89
105 0.737 0.854 0.075- 271 1.10 306 1.10 64 1.91 62 1.93
106 0.957 0.839 0.807- 307 1.11 272 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 308 1.10 309 1.10 4 1.84
108 0.203 0.123 0.857- 313 1.10 312 1.10 311 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.10 315 1.10 316 1.10 14 1.86
110 0.276 0.572 0.917- 318 1.09 317 1.10 319 1.11 15 1.91
111 0.081 0.922 0.384- 321 1.09 320 1.09 322 1.10 20 1.86
112 0.414 0.398 0.225- 324 1.09 325 1.10 323 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.08 327 1.10 328 1.10 39 1.92
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 1.84
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.10 52 1.86
118 0.779 0.152 0.745- 343 1.10 342 1.10 341 1.10 53 1.87
119 0.033 0.384 0.247- 344 1.10 346 1.10 345 1.10 56 1.86
120 0.886 0.548 0.285- 348 1.10 349 1.10 347 1.10 58 1.86
121 0.645 0.786 0.629- 350 1.09 352 1.09 351 1.10 60 1.90
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 1.08 357 1.10 356 1.10 68 1.87
124 0.258 0.697 0.394- 359 1.10 360 1.10 361 1.10 17 1.85
125 0.475 0.479 0.528- 364 1.10 363 1.10 362 1.10 36 1.85
126 0.773 0.993 0.181- 366 1.10 365 1.10 367 1.10 64 1.86
127 0.802 0.220 0.299- 368 1.10 370 1.10 369 1.10 50 1.87
128 0.666 0.403 0.896- 380 1.10 379 1.10 378 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 1.65
134 0.090 0.183 0.583- 7 1.65 5 1.67
135 0.291 0.328 0.773- 8 1.65 14 1.69
136 0.175 0.280 0.674- 7 1.65 8 1.70
137 0.953 0.081 0.951- 1 1.68 52 1.69
138 0.981 0.365 0.006- 3 1.65 9 1.75
139 0.252 0.482 0.286- 12 1.68 10 1.69
140 0.329 0.565 0.174- 12 1.64 34 1.67
141 0.056 0.312 0.396- 13 1.66 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 1.68
145 0.250 0.855 0.328- 19 1.65 17 1.70
146 0.097 0.860 0.056- 18 1.68 16 1.77
147 0.239 0.008 0.329- 19 1.64 2 1.69
148 0.328 0.936 0.225- 41 1.58 19 1.70
149 0.176 0.928 0.197- 19 1.69 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 1.65 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.768 0.953- 16 1.73 67 1.74
156 0.564 0.168 0.321- 25 1.69 27 1.70
157 0.490 0.250 0.195- 27 1.66 26 1.69
158 0.504 0.078 0.437- 25 1.66 28 1.67
159 0.347 0.072 0.433- 2 1.68 28 1.68
160 0.423 0.018 0.560- 28 1.65 45 1.65
161 0.594 0.167 0.772- 29 1.65 31 1.75
162 0.421 0.169 0.535- 28 1.63 30 1.67
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 1.67 35 1.68
168 0.410 0.491 0.068- 32 1.67 34 1.69
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.66 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 1.65 40 1.71
180 0.595 0.012 0.325- 42 1.64 25 1.71
181 0.624 0.935 0.186- 42 1.67 64 1.73
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 1.65 44 1.67
186 0.457 0.870 0.559- 43 1.65 45 1.66
187 0.546 0.031 0.825- 46 1.65 29 1.66
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 1.69
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 1.67 53 1.67
194 0.012 0.298 0.664- 7 1.69 54 1.71
195 0.847 0.276 0.661- 54 1.68 53 1.73
196 0.652 0.105 0.917- 47 1.66 29 1.73
197 0.833 0.435 0.057- 377 0.98 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.352- 63 1.65 58 1.66
200 0.025 0.616 0.217- 58 1.66 11 1.69
201 0.910 0.358 0.364- 371 0.98 56 1.65
202 0.655 0.455 0.388- 101 1.43 33 1.65
203 0.892 0.693 0.842- 61 1.66 67 1.67
204 0.949 0.674 0.701- 374 0.97 61 1.66
205 0.797 0.702 0.708- 60 1.68 61 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- 52 1.69 69 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 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.940 0.511 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.50
224 0.347 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.50
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.025- 39 1.52
228 0.630 0.983 0.715- 46 1.47
229 0.897 0.241 0.027- 3 1.62
230 0.940 0.222 0.765- 54 1.49
231 0.036 0.557 0.351- 58 1.49
232 0.778 0.628 0.138- 57 1.49
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.426- 101 1.11
235 0.768 0.834 0.240- 65 1.50
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 1.11
243 0.947 0.570 0.052- 75 1.11
244 0.141 0.477 0.153- 76 1.10
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.10
247 0.339 0.561 0.681- 80 1.11
248 0.035 0.477 0.851- 81 1.11
249 0.050 0.734 0.134- 82 1.11
250 0.344 0.868 0.832- 83 1.11
251 0.159 0.843 0.694- 84 1.11
252 0.181 0.693 0.956- 85 1.11
253 0.627 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.11
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.649 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.11
261 0.981 0.064 0.304- 94 1.11
262 0.888 0.085 0.156- 95 1.10
263 0.850 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.929 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
269 0.676 0.662 0.962- 103 1.11
270 0.884 0.886 0.342- 104 1.10
271 0.724 0.810 0.120- 105 1.10
272 0.974 0.791 0.767- 106 1.11
273 0.139 0.061 0.088- 70 1.11
274 0.061 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.10
276 0.229 0.152 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.11
278 0.966 0.498 0.121- 75 1.10
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 1.11
284 0.146 0.713 0.109- 82 1.11
285 0.252 0.903 0.859- 83 1.11
286 0.209 0.869 0.610- 84 1.11
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.11
289 0.688 0.335 0.726- 87 1.10
290 0.520 0.181 0.970- 88 1.10
291 0.561 0.633 0.369- 89 1.11
292 0.309 0.407 0.486- 90 1.11
293 0.426 0.426 0.880- 91 1.11
294 0.352 0.748 0.599- 92 1.11
295 0.483 0.741 0.851- 93 1.11
296 0.882 0.038 0.311- 94 1.10
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 1.11
300 0.707 0.028 0.628- 98 1.11
301 0.837 0.349 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.11
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.10
307 0.013 0.857 0.833- 106 1.11
308 0.379 0.245 0.420- 107 1.10
309 0.431 0.189 0.351- 107 1.10
310 0.437 0.292 0.349- 107 1.09
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.10
313 0.206 0.082 0.905- 108 1.10
314 0.195 0.411 0.950- 109 1.10
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.920- 109 1.10
317 0.301 0.520 0.944- 110 1.10
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 1.10
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 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.853 0.545 0.339- 120 1.10
350 0.663 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.10
352 0.609 0.802 0.679- 121 1.09
353 0.915 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.09
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.877 0.720- 123 1.08
359 0.203 0.680 0.367- 124 1.10
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 1.10
364 0.437 0.480 0.580- 125 1.10
365 0.779 0.959 0.235- 126 1.10
366 0.830 0.993 0.152- 126 1.10
367 0.757 0.053 0.197- 126 1.10
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.10
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.98
372 0.642 0.369 0.475- 101 1.10
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 1.10
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.1931281882
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( 17.1500000000, -0.0428750000, 0.0000000000)
A2 = ( -0.0428750000, 17.1500000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1500000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5044.1693
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 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)
0.058309402 0.000145774 0.000000000 1.000000000 0.000000000 0.000000000
0.000145774 0.058309402 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309585 0.058309585 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 = 1345 max aug-charges IRDMAX= 4128
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 a.u.
SYSTEM = MT from job 1251 (LKU-53) GPU (test-2)
POSCAR = MT from job 1251 (LKU-53) GPU (test-2)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.97 27.97 27.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.672E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.27 89.58
Fermi-wavevector in a.u.,A,eV,Ry = 1.015517 1.919048 14.031339 1.031274
Thomas-Fermi vector in A = 2.148807
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 194
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 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
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position of ions in cartesian coordinates (Angst):
0.68096557 1.47732252 17.06824201
4.50781053 1.46262588 6.59233035
16.86239849 4.68015102 0.68769150
5.32610092 4.10855773 5.05522232
1.69543409 1.80829466 9.00525303
4.81618115 1.78492926 13.45773654
1.62757980 4.66205657 10.61196261
4.61477755 4.60432944 11.99258563
0.28409781 7.88268594 17.00596024
4.32860963 7.11829905 6.15008501
1.13842017 10.22963698 2.23074595
4.18504267 9.47725718 3.76133371
1.46369496 6.43904220 7.93705739
4.93879962 6.82501257 14.42605075
5.05926656 9.96566882 13.86008292
1.34987378 13.24785752 0.05071341
4.45788894 13.76642472 7.05465421
1.65062484 15.87813861 2.19543667
4.09494099 15.97346755 4.65177680
1.43920684 14.58988804 7.97879071
4.40030313 13.01302452 14.78764204
1.56903603 16.17980529 10.72511196
4.60811826 15.85375945 12.37554084
6.90287487 2.08619655 15.69508489
9.97887393 1.57014136 6.54145573
7.04707388 5.21455393 2.94533894
9.73579761 4.03358754 4.28076571
7.26708533 1.43611764 8.43261573
9.87584710 2.01283633 14.61979362
7.51109810 4.31696160 9.99614830
9.79581439 4.34713630 12.43706424
7.20600690 6.97996770 0.32936198
9.96638830 7.32276353 5.65954665
6.96232199 9.86747274 2.01711577
9.71520921 10.14455519 3.88835176
7.63244267 6.83381661 7.90109675
7.61289136 11.15583021 11.31834573
10.24303605 11.34732959 12.86404110
7.15721886 12.17255517 16.60661854
10.21290076 13.22078959 6.58882043
7.07946330 15.94951148 3.33389277
9.95263325 15.95834141 4.69955533
7.43821707 13.62530335 8.61842534
10.19633772 13.76211438 14.77444528
7.31840670 16.12171610 10.60444079
9.54601484 16.47857696 13.01495938
12.33698291 1.12023091 16.71879532
15.96609277 1.27412207 7.52923416
14.06230360 3.21767384 1.48992374
15.37737926 2.95366508 4.65621831
12.91136284 1.76492677 8.96282341
15.45881723 0.11110685 15.57598552
13.01861889 3.83213035 11.43440029
15.88881466 4.97658097 12.26797518
13.24603507 7.98987094 16.96546600
16.98448266 5.47573375 5.58003290
12.10869845 10.52482118 1.53900121
16.77264629 10.26557722 5.16332752
15.27519840 8.13200293 14.39380241
12.33184090 12.11041232 11.09760533
14.90097296 11.23182569 12.94190244
12.59558487 13.54144796 16.83003657
16.00393947 13.03621404 6.80061898
11.91300955 16.23054243 2.01722810
14.32628391 13.38122046 4.31030418
13.14406244 13.22397406 8.49023235
15.63073388 13.24376039 15.27647209
13.60265997 15.73836698 10.68101365
16.14709048 15.90964381 12.73761730
1.36973448 0.56348509 1.55342882
0.89670508 3.41291586 0.01711193
4.02357409 5.41888232 5.37802237
3.22022841 2.13485872 7.87299408
5.80936182 5.00525983 10.58592428
17.02842172 9.07254758 1.25780072
2.75977976 9.20751227 2.49864850
2.81324185 7.55801888 7.26796677
17.12486948 8.34661492 9.18121185
3.96655128 11.54774813 13.55770338
6.42680305 10.10969293 12.44551936
16.93185078 8.46237956 15.28121389
1.42284204 12.02647273 1.55355642
4.78469813 14.79707771 14.00032035
3.10932893 15.32918168 11.37019155
3.01726359 12.97371029 16.24699625
10.47393349 5.73518669 4.72093950
11.51594188 4.92696888 11.72994127
8.56336248 2.89786436 15.59716594
10.13165786 11.43688867 5.56887648
5.80545122 7.26043386 7.40025501
6.49196597 6.73300887 15.63865574
6.87014250 12.24767647 9.86550063
8.79115082 12.86152615 15.55061673
15.84893737 1.40083128 5.61640445
15.29097012 2.50643114 2.73969912
14.67018805 2.28520736 8.42551117
11.65462033 1.98516106 7.42472566
12.71592405 0.09657645 9.91268405
15.39283852 6.29878437 13.67401673
13.58375497 0.33638757 15.54825088
11.74998947 6.96276615 7.69346650
14.66572690 9.36383866 13.06355065
11.76511734 11.90723777 0.26418220
15.56284057 14.23384595 5.45524676
12.61109923 14.61555687 1.28265416
16.36991562 14.34399027 13.83335893
6.80387841 4.14963239 6.15353833
3.47716509 2.10793931 14.69306973
3.42668953 6.39225553 15.41916883
4.70562710 9.79105344 15.72463057
1.35291627 15.81268738 6.58198684
7.08326568 6.80913629 3.86131650
7.63201668 10.46368990 15.86969488
7.38165059 15.83151608 1.55095065
15.53534050 16.68547713 8.07397081
13.06866207 4.71728820 1.85875970
15.87433649 15.96062770 16.82852908
13.35082390 2.56841980 12.77027828
0.54625898 6.58936954 4.24034179
15.17786279 9.35953205 4.88090612
11.02499014 13.44636743 10.78120927
15.20838075 12.98238484 2.70545812
12.81870542 15.23629478 12.30071779
4.39672070 11.94684659 6.75071454
8.12546496 8.18725151 9.06303429
13.21731312 16.99136839 3.11091859
13.75042349 3.74227627 5.12464844
11.39692188 6.87529995 15.36147967
4.66772684 2.61362633 5.41758639
5.77547310 4.25945112 3.44865388
0.35995206 1.70250962 8.04633753
1.81935871 0.51580851 10.02818175
4.77343075 3.00353654 12.35655768
1.52712236 3.13965070 9.99179563
4.97410696 5.60517676 13.25808344
2.98086850 4.80237504 11.55269705
16.33256517 1.35454200 16.31364612
16.80886484 6.22202918 0.10094610
4.30925392 8.25890432 4.90518263
5.61402543 9.67728996 2.97708805
0.95241738 5.35112041 6.79711541
1.86311654 5.68531410 9.33538041
4.77905283 8.27760501 13.59064304
0.08145637 7.35228023 8.19893103
4.25774342 14.64941021 5.62028498
1.62640976 14.74766655 0.95484752
4.09264628 0.12808484 5.64779993
5.59318388 16.04633858 3.85153842
2.98254439 15.90267705 3.38467701
3.06509070 14.08900311 7.95894044
0.21354543 13.47455949 7.69798193
1.09436666 15.18214430 9.47524672
4.58480090 0.31226280 12.77262182
5.89881026 15.71005040 11.31264781
16.99330551 13.12022891 16.34813854
9.66600981 2.86283130 5.50513988
8.38698317 4.27062361 3.34275658
8.64506158 1.32291613 7.49285747
5.94048290 1.22122697 7.42777030
7.25343464 0.28709695 9.61132442
10.18476024 2.83979950 13.23155394
7.21742398 2.88475862 9.17955585
9.17142619 5.36304844 13.46478536
8.74204535 4.08654971 11.06080726
6.28286161 1.77970912 14.19410575
6.86526295 5.66276249 1.34918450
9.82688623 8.66822176 4.68064214
7.01450467 8.40554047 1.17132802
10.89493626 10.31064224 2.69521631
8.26398070 10.07847203 3.09524623
8.64968678 6.95739381 6.58503971
7.86668950 5.42037291 8.76717415
10.11489486 10.02696706 13.82929403
10.84043301 12.59906761 13.72855922
11.31789546 10.92756871 11.66060691
8.79307321 11.85260825 12.25579303
8.83593015 6.90368001 0.05774525
6.84965690 11.17830068 1.08643398
10.25002770 14.59044808 5.57362069
10.20329497 0.18225877 5.57404618
10.65850428 16.00253707 3.18661440
8.27966195 15.90817222 4.36816177
8.80722236 13.35282423 7.58845534
5.99395044 14.01325975 7.74534543
9.75906563 15.06965209 13.84050379
7.79914687 14.90817580 9.58499591
9.35958155 0.50251589 14.14681754
8.37988880 16.34729316 11.84445233
5.77581878 12.64488211 15.63585377
11.64900852 0.15864068 0.75790703
13.23162451 2.25138853 0.49217121
16.60780558 4.04012153 4.87202671
12.63496664 3.00937052 10.03627124
0.19974535 5.10845748 11.38986637
14.51967643 4.69355104 11.34362843
11.18286742 1.77346551 15.72832777
14.26954600 7.41898358 0.97769046
12.44502646 9.22784411 0.54385943
16.41782734 11.63778033 6.02846613
0.39893574 10.55819630 3.71552298
15.59970965 6.09516787 6.23573245
11.20937244 7.77152504 6.64868850
15.26023601 11.84898943 14.44565663
16.25388758 11.51450550 12.01689747
13.64098090 12.01176205 12.14777735
14.11203643 8.31961913 15.60070656
12.19389134 6.80400652 16.55621349
14.55988604 12.90520489 7.66189301
11.71410368 13.31068718 7.50204695
12.94808070 11.95754432 9.54902259
13.49714073 14.57439590 9.42614438
15.84806778 17.04575595 13.95536643
0.45151034 16.23712084 11.96245462
15.12994469 15.96818142 11.39952405
14.18142079 13.48399869 16.15586372
11.53368520 14.15908483 15.70876048
16.91726631 4.76103235 2.16632111
1.64515072 0.97249977 16.06761256
3.91615000 10.73147098 4.49670702
0.20071192 8.00219283 10.18808681
1.74071578 7.62815621 17.04376827
16.09189008 8.72701226 9.16711473
6.99375649 0.78881833 16.44528283
5.93646521 2.95425067 16.45062969
10.71597490 3.40067531 3.34388745
8.33649496 10.08997548 10.58204443
7.02270575 13.34271772 0.42136024
10.75902856 16.83532980 12.26693898
15.37307601 4.09049627 0.47083713
16.11723116 3.76744669 13.11364786
0.58711115 9.55042982 6.01666076
13.32274831 10.72868871 2.37015007
12.14212299 7.62865271 8.47478620
12.58307218 6.34156254 7.31422307
13.13649553 14.26676923 4.11948865
0.52360420 15.53514007 3.10226350
13.78296534 12.13182541 4.91275607
0.91372196 1.01217730 2.45917023
1.86364101 3.63877354 0.50392925
3.25656751 4.95724218 6.01884172
2.80200472 2.99402352 7.30611952
5.99358411 6.08857303 10.70559509
16.22126755 9.74034317 0.90026490
2.40304612 8.16977504 2.62302321
2.22893003 8.28986101 6.67367022
2.89348969 11.34496512 13.72156134
5.79597342 9.60149921 11.68187376
0.58821283 8.17865790 14.59688653
0.82668244 12.58823435 2.29792318
5.85843608 14.87268469 14.26097205
2.68653486 14.45906047 11.90427068
3.07732786 11.87432471 16.39578467
10.74083784 6.07493725 3.69968169
11.30957057 5.46189348 10.78448080
8.46241520 3.88354168 15.09263112
11.18309534 11.09724770 5.67681515
5.85519108 8.36501557 7.51116749
6.81337630 5.67791706 15.49467926
6.41019503 11.44665331 9.25449055
9.37280712 11.92465495 15.66530632
16.82047729 1.05157672 5.21557019
15.21879187 1.41227367 2.67566788
14.57545953 3.31237016 8.03417921
12.34455439 1.78106115 6.57996845
11.93262697 16.69516939 9.30318797
15.91025158 5.79494513 14.51893018
13.36943045 0.87478621 14.60848696
13.57493972 9.17984342 13.06643751
11.56337057 11.33122876 16.49224588
15.12250235 15.15046501 5.87337576
12.37736708 13.85946701 2.05195737
16.66782052 13.52013401 13.15511913
2.37460006 1.03447907 1.51315496
1.04492440 3.64279429 16.09483322
3.51762787 5.61454157 4.41661498
3.92636044 2.60348768 8.58627698
5.22423885 4.92760829 9.64908752
16.55233170 8.49208650 2.06710442
3.25334223 9.20852602 1.50667089
3.19506690 8.14255480 8.12362915
4.06071764 11.90669921 12.51941442
7.15608839 9.31110816 12.70319674
17.02325272 9.56242284 15.35953983
2.46721361 12.21832976 1.87360269
4.29131145 15.46772346 14.73666606
3.55500192 14.89442646 10.45571582
3.66347183 13.35144525 17.06651929
11.45240511 5.48791636 5.17952432
11.78323889 5.71422725 12.45635850
8.90201494 3.07593227 16.63114150
9.59686889 10.83482707 6.32655662
5.27626377 6.95951638 8.32823019
7.27976863 7.28487869 15.09221866
6.00195435 12.80506478 10.27916600
8.25956280 12.68014805 14.58985246
15.12479015 0.61558574 5.33728117
16.30762264 2.73575194 2.37762009
15.11856901 2.42874747 9.42889936
11.59152004 3.09304823 7.43427615
12.11614065 0.45357947 10.77532391
14.34621840 5.94099198 13.76572773
13.17925257 16.45868120 15.35302403
15.01747767 8.98498250 12.08608794
10.78293144 12.35260396 0.53327771
16.44216462 14.51613418 4.85905531
13.68419396 14.81153215 1.45847270
0.17879848 14.69874345 14.29067277
6.48481592 4.17935695 7.20117593
7.37730821 3.22320220 6.01687239
7.48531919 4.98541551 5.98692540
3.57236903 3.12029992 15.11065303
2.48820780 2.01888719 14.22212662
3.53376989 1.38948071 15.52110209
3.33104715 7.04107151 16.29656386
2.50063863 6.44449005 14.82787559
3.55425062 5.35968835 15.78298105
5.14734363 8.89914238 16.18697862
4.89809459 10.64954660 16.36790169
3.61137838 9.62771190 15.68208382
0.35309422 16.21424385 6.39555022
2.03298208 16.65131087 6.75000968
1.66635997 15.28923884 5.66492300
6.21704724 7.40725392 3.55508421
7.06999852 6.71913509 4.94946513
7.97196527 7.38577059 3.58084763
6.94886480 9.66874478 16.14870308
7.75110035 10.48833362 14.77955650
8.61375716 10.17529178 16.28074179
7.20278111 14.77475897 1.21099751
6.68893641 16.48211664 0.99432767
8.42121119 16.09413496 1.32252448
16.15164793 15.87635751 7.67870962
15.64481164 16.65435577 9.16814921
14.48599001 16.46101774 7.83856922
12.23420133 4.37968711 2.49432773
13.62689956 5.49935939 2.38256409
12.64068635 5.14437691 0.93774296
16.93544943 15.68375191 16.79298262
15.26628503 15.05996606 16.85322560
15.70859253 16.46896186 0.64442360
14.27652615 2.00196051 12.57789952
13.44762032 3.05924098 13.75077636
12.49926718 1.88197004 12.82483929
0.92168766 7.53650792 4.64717254
1.37987493 6.07619109 3.73565210
16.92930599 6.78083362 3.48805001
14.55572189 9.87364487 4.13155762
15.35080253 8.33058735 4.53559327
14.59794577 9.30434363 5.81424685
11.32679854 14.34984238 10.25397231
10.36506955 12.89060970 10.09600829
10.41452921 13.73278503 11.64090567
15.66446355 13.87997499 2.26714133
16.01690691 12.27047853 2.93405098
14.56579836 12.51607997 1.95213356
13.38074570 14.38282950 12.71123460
12.99162130 16.09556243 12.96638544
11.76302147 15.00264808 12.34394197
3.44507167 11.64669886 6.29886212
5.21774829 11.58918276 6.11423328
4.47756012 11.44848470 7.72979038
9.15612328 8.03790780 9.41901273
8.07124201 9.17301216 8.57970973
7.47485534 8.20658393 9.94836120
13.31896250 16.41023300 4.03733569
14.19502166 16.98999239 2.61178859
12.98179024 0.87183142 3.37981035
13.67426217 3.91721070 6.20387942
13.67209571 4.72335781 4.63491853
12.89429687 3.13380768 4.80545350
15.80756328 6.64718177 7.02263551
10.99304195 6.30576993 8.15092526
0.65422768 9.22372601 8.95082613
16.08979778 11.82236562 11.11038946
10.10205648 9.15127915 13.40915025
9.11552656 6.41381514 16.41430908
15.01466498 6.88388945 0.63690212
10.65300200 7.68644535 15.43805716
12.03091135 7.05614953 14.47787977
10.87736186 5.92241345 15.20641794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91707
maximum and minimum number of plane-waves per node : 91707 91707
maximum number of plane-waves: 91707
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 515763. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31896. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1167. kBytes
wavefun : 300111. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1273
Maximum index for augmentation-charges 984 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6569812E+04 (-0.4747059E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -32421.13526827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.46377172
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.03869381
eigenvalues EBANDS = -3419.18089224
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6569.81227719 eV
energy without entropy = 6569.85097100 energy(sigma->0) = 6569.82517513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8216506E+04 (-0.7962719E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -32421.13526827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.46377172
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01797625
eigenvalues EBANDS = -11635.74310667
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1646.69326718 eV
energy without entropy = -1646.71124342 energy(sigma->0) = -1646.69925926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9007261E+03 (-0.8950143E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -32421.13526827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.46377172
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165717
eigenvalues EBANDS = -12536.46289122
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2547.41937080 eV
energy without entropy = -2547.43102797 energy(sigma->0) = -2547.42325652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2399840E+02 (-0.2391882E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -32421.13526827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.46377172
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01168574
eigenvalues EBANDS = -12560.46132110
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2571.41777211 eV
energy without entropy = -2571.42945785 energy(sigma->0) = -2571.42166735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7363687E+00 (-0.7354911E+00)
number of electron 1204.0000422 magnetization
augmentation part 70.5199344 magnetization
Broyden mixing:
rms(total) = 0.10827E+02 rms(broyden)= 0.10821E+02
rms(prec ) = 0.11950E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -32421.13526827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.46377172
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01168599
eigenvalues EBANDS = -12561.19769006
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2572.15414082 eV
energy without entropy = -2572.16582681 energy(sigma->0) = -2572.15803615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2749200E+03 (-0.9745936E+02)
number of electron 1204.0000366 magnetization
augmentation part 55.1321765 magnetization
Broyden mixing:
rms(total) = 0.50905E+01 rms(broyden)= 0.50878E+01
rms(prec ) = 0.53015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -34878.61328599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3136.58730787
PAW double counting = 74040.65735320 -73055.08200631
entropy T*S EENTRO = 0.02478310
eigenvalues EBANDS = -9955.90915931
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2297.23417567 eV
energy without entropy = -2297.25895876 energy(sigma->0) = -2297.24243670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1307277E+02 (-0.5401650E+01)
number of electron 1204.0000364 magnetization
augmentation part 53.8536749 magnetization
Broyden mixing:
rms(total) = 0.23552E+01 rms(broyden)= 0.23548E+01
rms(prec ) = 0.24890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
1.2550 1.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35353.96326760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3171.86383751
PAW double counting = 104880.68409137 -103895.10052261
entropy T*S EENTRO = 0.02346710
eigenvalues EBANDS = -9502.76984372
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.16140617 eV
energy without entropy = -2284.18487327 energy(sigma->0) = -2284.16922853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3939966E+01 (-0.9222995E+00)
number of electron 1204.0000366 magnetization
augmentation part 54.3401126 magnetization
Broyden mixing:
rms(total) = 0.94692E+00 rms(broyden)= 0.94682E+00
rms(prec ) = 0.10259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2533 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35611.66035327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.72771585
PAW double counting = 120073.52788668 -119088.03022343
entropy T*S EENTRO = 0.03694943
eigenvalues EBANDS = -9260.92424719
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.22144015 eV
energy without entropy = -2280.25838958 energy(sigma->0) = -2280.23375662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9116825E+00 (-0.2083473E+00)
number of electron 1204.0000364 magnetization
augmentation part 53.9875910 magnetization
Broyden mixing:
rms(total) = 0.20997E+00 rms(broyden)= 0.20985E+00
rms(prec ) = 0.25376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
2.3052 1.3641 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35883.08487084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.86328133
PAW double counting = 130054.56327264 -129070.38834022
entropy T*S EENTRO = 0.03514694
eigenvalues EBANDS = -9006.39907929
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.30975766 eV
energy without entropy = -2279.34490460 energy(sigma->0) = -2279.32147331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3643118E-01 (-0.3935331E-01)
number of electron 1204.0000364 magnetization
augmentation part 54.0234260 magnetization
Broyden mixing:
rms(total) = 0.14360E+00 rms(broyden)= 0.14357E+00
rms(prec ) = 0.17438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.2683 1.5522 0.9961 0.9961 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35916.77541188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3212.43473201
PAW double counting = 130189.33138482 -129204.87972521
entropy T*S EENTRO = 0.03205843
eigenvalues EBANDS = -8974.59005879
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.34618884 eV
energy without entropy = -2279.37824728 energy(sigma->0) = -2279.35687499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7623321E-03 (-0.1271787E-01)
number of electron 1204.0000364 magnetization
augmentation part 54.0470185 magnetization
Broyden mixing:
rms(total) = 0.73686E-01 rms(broyden)= 0.73656E-01
rms(prec ) = 0.10158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.2583 2.2583 1.0655 1.0655 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35939.90426823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.31190219
PAW double counting = 129786.46533414 -128801.87682703
entropy T*S EENTRO = 0.03689846
eigenvalues EBANDS = -8952.47929782
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.34542651 eV
energy without entropy = -2279.38232497 energy(sigma->0) = -2279.35772600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1092031E-01 (-0.2684410E-02)
number of electron 1204.0000364 magnetization
augmentation part 54.0524947 magnetization
Broyden mixing:
rms(total) = 0.58666E-01 rms(broyden)= 0.58601E-01
rms(prec ) = 0.81390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.4433 2.4433 1.0629 1.0629 0.8354 0.7855 0.7855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35964.95584233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.35191838
PAW double counting = 129592.84779005 -128608.15801798
entropy T*S EENTRO = 0.03495081
eigenvalues EBANDS = -8928.55613692
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.33450621 eV
energy without entropy = -2279.36945702 energy(sigma->0) = -2279.34615648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4420177E-02 (-0.4220113E-02)
number of electron 1204.0000364 magnetization
augmentation part 54.0361676 magnetization
Broyden mixing:
rms(total) = 0.29108E-01 rms(broyden)= 0.29029E-01
rms(prec ) = 0.43301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.6216 2.4518 1.1272 1.1272 0.9106 0.9106 0.8469 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35974.56720693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.70995602
PAW double counting = 129490.77312453 -128506.04895627
entropy T*S EENTRO = 0.03287768
eigenvalues EBANDS = -8919.33071284
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.33008603 eV
energy without entropy = -2279.36296371 energy(sigma->0) = -2279.34104526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5299279E-02 (-0.7037099E-03)
number of electron 1204.0000364 magnetization
augmentation part 54.0328259 magnetization
Broyden mixing:
rms(total) = 0.19149E-01 rms(broyden)= 0.19143E-01
rms(prec ) = 0.29399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.8447 2.4317 1.5159 0.9755 0.9755 1.1022 1.0178 0.6729 0.6729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35981.25376812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.92337952
PAW double counting = 129476.51306458 -128491.75757819
entropy T*S EENTRO = 0.03159774
eigenvalues EBANDS = -8912.88231406
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.32478675 eV
energy without entropy = -2279.35638449 energy(sigma->0) = -2279.33531933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4298152E-02 (-0.5150997E-03)
number of electron 1204.0000364 magnetization
augmentation part 54.0296910 magnetization
Broyden mixing:
rms(total) = 0.95087E-02 rms(broyden)= 0.94960E-02
rms(prec ) = 0.15506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
3.1849 2.4931 1.9575 1.0976 1.0976 1.0915 0.9804 0.9804 0.6689 0.6689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35986.56826547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.03478360
PAW double counting = 129488.77796303 -128503.99477019
entropy T*S EENTRO = 0.03071413
eigenvalues EBANDS = -8907.70174547
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.32048860 eV
energy without entropy = -2279.35120272 energy(sigma->0) = -2279.33072664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1191216E-02 (-0.5527593E-03)
number of electron 1204.0000364 magnetization
augmentation part 54.0308076 magnetization
Broyden mixing:
rms(total) = 0.74424E-02 rms(broyden)= 0.74331E-02
rms(prec ) = 0.96581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
3.5454 2.4803 2.1050 1.1383 1.1383 1.0799 1.0116 1.0116 0.6853 0.6853
0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35988.79304025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.03649143
PAW double counting = 129490.85599409 -128506.05581217
entropy T*S EENTRO = 0.03054209
eigenvalues EBANDS = -8905.49430435
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.31929738 eV
energy without entropy = -2279.34983947 energy(sigma->0) = -2279.32947808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1253573E-03 (-0.1909146E-03)
number of electron 1204.0000364 magnetization
augmentation part 54.0310478 magnetization
Broyden mixing:
rms(total) = 0.73950E-02 rms(broyden)= 0.73924E-02
rms(prec ) = 0.87932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
3.7890 2.5419 2.3037 0.8802 0.8802 1.1931 1.0567 1.0567 0.9427 0.9427
0.6567 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35989.47861326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.03337820
PAW double counting = 129497.81266009 -128513.01132742
entropy T*S EENTRO = 0.03032397
eigenvalues EBANDS = -8904.80642539
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.31917202 eV
energy without entropy = -2279.34949599 energy(sigma->0) = -2279.32928001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1656283E-03 (-0.2108075E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0307309 magnetization
Broyden mixing:
rms(total) = 0.49469E-02 rms(broyden)= 0.49457E-02
rms(prec ) = 0.62305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5103
4.5943 2.7305 2.4003 1.2482 1.2482 1.0455 1.0455 1.1597 1.0198 1.0198
0.7099 0.7099 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35989.83589775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.02724049
PAW double counting = 129513.43459502 -128528.63326174
entropy T*S EENTRO = 0.02989452
eigenvalues EBANDS = -8904.44240870
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.31900640 eV
energy without entropy = -2279.34890091 energy(sigma->0) = -2279.32897124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1611280E-03 (-0.2284867E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0304379 magnetization
Broyden mixing:
rms(total) = 0.45932E-02 rms(broyden)= 0.45902E-02
rms(prec ) = 0.60999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
4.7981 2.7140 2.3831 1.3810 1.3810 1.0708 1.0708 1.1488 1.0423 1.0423
0.8496 0.8496 0.6744 0.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35990.02218662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.00832431
PAW double counting = 129526.61153955 -128541.81421791
entropy T*S EENTRO = 0.02891112
eigenvalues EBANDS = -8904.23204749
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.31884527 eV
energy without entropy = -2279.34775639 energy(sigma->0) = -2279.32848231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1060496E-03 (-0.1535440E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0305746 magnetization
Broyden mixing:
rms(total) = 0.46733E-02 rms(broyden)= 0.46714E-02
rms(prec ) = 0.65199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
4.8479 2.7340 2.3877 1.3895 1.3895 1.0757 1.0757 1.1696 1.0347 1.0347
0.8519 0.8519 0.6657 0.6657 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35990.02052253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.00305654
PAW double counting = 129522.81730355 -128538.02045952
entropy T*S EENTRO = 0.02812281
eigenvalues EBANDS = -8904.22707185
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.31873922 eV
energy without entropy = -2279.34686202 energy(sigma->0) = -2279.32811349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4185071E-04 (-0.5903620E-05)
number of electron 1204.0000364 magnetization
augmentation part 54.0309162 magnetization
Broyden mixing:
rms(total) = 0.48528E-02 rms(broyden)= 0.48523E-02
rms(prec ) = 0.68503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
4.8716 2.7285 2.3760 1.3099 1.3099 1.1550 1.1550 1.1273 1.0621 1.0621
0.8256 0.8256 0.6721 0.6721 0.4883 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35989.99458801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.00137784
PAW double counting = 129522.82056918 -128538.02373043
entropy T*S EENTRO = 0.02781088
eigenvalues EBANDS = -8904.25096861
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.31869737 eV
energy without entropy = -2279.34650825 energy(sigma->0) = -2279.32796766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.8600735E-05 (-0.2839500E-06)
number of electron 1204.0000364 magnetization
augmentation part 54.0309162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18472.23575455
-Hartree energ DENC = -35989.99649469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.00132632
PAW double counting = 129522.82033218 -128538.02353568
entropy T*S EENTRO = 0.02776062
eigenvalues EBANDS = -8904.24890929
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.31868877 eV
energy without entropy = -2279.34644939 energy(sigma->0) = -2279.32794231
--------------------------------------------------------------------------------------------------------
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 -89.5005 2 -89.9843 3 -90.3134 4 -88.6811 5 -89.6479
6 -88.9022 7 -90.0207 8 -89.2710 9 -89.2574 10 -88.8329
11 -89.0582 12 -88.8545 13 -89.4107 14 -88.7333 15 -88.5783
16 -89.8660 17 -89.9043 18 -90.1426 19 -91.0093 20 -89.6028
21 -88.6314 22 -89.4853 23 -89.0038 24 -88.1937 25 -90.1260
26 -89.0555 27 -89.2875 28 -90.0711 29 -89.1207 30 -89.1934
31 -87.7450 32 -89.1433 33 -89.3331 34 -89.1389 35 -90.0008
36 -88.8587 37 -88.5343 38 -89.2735 39 -87.9250 40 -90.6498
41 -91.3579 42 -90.9517 43 -90.1063 44 -88.9623 45 -89.8650
46 -89.1930 47 -90.1205 48 -88.5549 49 -90.5057 50 -89.1489
51 -88.8900 52 -89.3128 53 -88.5816 54 -89.3766 55 -89.4655
56 -89.2794 57 -89.2316 58 -88.9687 59 -89.0463 60 -89.3922
61 -89.4649 62 -89.4637 63 -89.7171 64 -89.7841 65 -88.0699
66 -90.4152 67 -90.1987 68 -89.3016 69 -89.8244 70 -54.0396
71 -54.2579 72 -52.8446 73 -53.4290 74 -52.8708 75 -53.3230
76 -53.0769 77 -53.0690 78 -54.7427 79 -52.7114 80 -52.9546
81 -53.3685 82 -53.2266 83 -52.8904 84 -52.8334 85 -53.0784
86 -53.1958 87 -52.2873 88 -52.4940 89 -53.6565 90 -53.0901
91 -52.8082 92 -53.3724 93 -51.8215 94 -53.3786 95 -54.2045
96 -52.8728 97 -53.4219 98 -53.1073 99 -53.3715 100 -53.2697
101 -54.3988 102 -53.1378 103 -53.0776 104 -53.1439 105 -53.3579
106 -53.3398 107 -52.5748 108 -52.8828 109 -52.7260 110 -52.5191
111 -53.1356 112 -52.4178 113 -51.5516 114 -54.5100 115 -52.8381
116 -53.7447 117 -53.1734 118 -52.6665 119 -53.3575 120 -52.8721
121 -52.7799 122 -53.1523 123 -52.6474 124 -53.1109 125 -52.6392
126 -53.6084 127 -53.3881 128 -54.0884 129 -75.3168 130 -75.0517
131 -75.3117 132 -75.4332 133 -75.0720 134 -75.3826 135 -74.9306
136 -75.2388 137 -75.7086 138 -76.5233 139 -75.1742 140 -74.9267
141 -75.5739 142 -75.5605 143 -74.6225 144 -75.6658 145 -75.9609
146 -75.6582 147 -75.9804 148 -77.2666 149 -76.0891 150 -75.5265
151 -75.5359 152 -75.3315 153 -75.1275 154 -75.2132 155 -75.5434
156 -75.5381 157 -75.2656 158 -75.6392 159 -75.5802 160 -75.4355
161 -74.4185 162 -75.1783 163 -71.6492 164 -74.4647 165 -74.9954
166 -74.9907 167 -75.3280 168 -74.8344 169 -75.3928 170 -75.0088
171 -75.2571 172 -74.9101 173 -75.2513 174 -74.8989 175 -75.1483
176 -75.1143 177 -74.6713 178 -73.4794 179 -76.0543 180 -76.0045
181 -76.1011 182 -77.2426 183 -75.6339 184 -75.5198 185 -75.1667
186 -75.3979 187 -75.0936 188 -75.3852 189 -74.1404 190 -75.8402
191 -76.5195 192 -75.7362 193 -74.9047 194 -75.5025 195 -75.0510
196 -75.3999 197 -75.4685 198 -75.4030 199 -75.4826 200 -75.3580
201 -75.2637 202 -75.1244 203 -75.4802 204 -75.4080 205 -75.4139
206 -75.3617 207 -75.1896 208 -75.6199 209 -75.5892 210 -75.3809
211 -75.4305 212 -75.5131 213 -75.3741 214 -75.3348 215 -75.5193
216 -75.1467 217 -36.7846 218 -35.8178 219 -35.1403 220 -36.9719
221 -35.7614 222 -37.0555 223 -35.1536 224 -35.0445 225 -35.4433
226 -34.9011 227 -33.9127 228 -35.2973 229 -37.6595 230 -35.2403
231 -35.4142 232 -35.4094 233 -36.6749 234 -36.6360 235 -35.5931
236 -36.0129 237 -35.4144 238 -37.6476 239 -37.9928 240 -36.9371
241 -37.1721 242 -36.7359 243 -37.0701 244 -37.0252 245 -37.0151
246 -36.5709 247 -36.8058 248 -37.2200 249 -37.0706 250 -36.5622
251 -36.8977 252 -36.8953 253 -37.0901 254 -36.2197 255 -36.1573
256 -36.8519 257 -37.0048 258 -36.4516 259 -37.1400 260 -36.0174
261 -37.3299 262 -38.0760 263 -36.8633 264 -37.2445 265 -36.9972
266 -37.1090 267 -37.1523 268 -37.0177 269 -36.8332 270 -37.2015
271 -37.2940 272 -36.9414 273 -37.7467 274 -37.9461 275 -36.9669
276 -37.2065 277 -36.8430 278 -37.2405 279 -36.9474 280 -37.0603
281 -36.4862 282 -36.5884 283 -37.2466 284 -37.0856 285 -36.7225
286 -36.7978 287 -36.8207 288 -37.1000 289 -36.2114 290 -36.6345
291 -36.8921 292 -37.0102 293 -36.3836 294 -37.0416 295 -36.0681
296 -37.4196 297 -38.2353 298 -36.9173 299 -37.1175 300 -36.9162
301 -37.1415 302 -37.2767 303 -37.0062 304 -36.9748 305 -37.1786
306 -37.4062 307 -37.1714 308 -36.5771 309 -36.5363 310 -36.6829
311 -36.7825 312 -36.7251 313 -36.8002 314 -36.5994 315 -36.6157
316 -36.6594 317 -36.2981 318 -36.1789 319 -36.5007 320 -37.0460
321 -36.9807 322 -37.1380 323 -36.3204 324 -36.4452 325 -36.4258
326 -35.5269 327 -35.4982 328 -35.4774 329 -37.6691 330 -38.0348
331 -38.0230 332 -36.8455 333 -36.7192 334 -36.8420 335 -37.5736
336 -37.4516 337 -37.1809 338 -37.1186 339 -37.1409 340 -37.2899
341 -36.4912 342 -36.5949 343 -36.4866 344 -37.1778 345 -37.2068
346 -37.2478 347 -36.6465 348 -36.6730 349 -36.6340 350 -36.6853
351 -36.5941 352 -36.5225 353 -37.0110 354 -36.9232 355 -36.9223
356 -36.5196 357 -36.6350 358 -36.4914 359 -36.8466 360 -36.8484
361 -36.9956 362 -36.4410 363 -36.5331 364 -36.5174 365 -37.4035
366 -37.6071 367 -37.5282 368 -37.1321 369 -37.1973 370 -37.3319
371 -39.2016 372 -36.7312 373 -37.0182 374 -39.7455 375 -39.5601
376 -38.9462 377 -39.7215 378 -36.3357 379 -36.5211 380 -36.2483
E-fermi : 0.6986 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6350 2.00000
2 -21.2005 2.00000
3 -20.6463 2.00000
4 -20.5495 2.00000
5 -20.5049 2.00000
6 -20.4048 2.00000
7 -20.3351 2.00000
8 -20.2823 2.00000
9 -20.2437 2.00000
10 -20.2105 2.00000
11 -20.1961 2.00000
12 -20.1615 2.00000
13 -20.1428 2.00000
14 -20.1056 2.00000
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763 6.8516 0.00000
764 6.8644 0.00000
765 6.8749 0.00000
766 6.8809 0.00000
767 6.8983 0.00000
768 6.9078 0.00000
769 6.9383 0.00000
770 6.9480 0.00000
771 6.9678 0.00000
772 6.9744 0.00000
773 6.9803 0.00000
774 6.9965 0.00000
775 7.0139 0.00000
776 7.0253 0.00000
777 7.0377 0.00000
778 7.0523 0.00000
779 7.0636 0.00000
780 7.0898 0.00000
781 7.0983 0.00000
782 7.1128 0.00000
783 7.1164 0.00000
784 7.1380 0.00000
785 7.1446 0.00000
786 7.1560 0.00000
787 7.1641 0.00000
788 7.1964 0.00000
789 7.1988 0.00000
790 7.2128 0.00000
791 7.2234 0.00000
792 7.2453 0.00000
793 7.2566 0.00000
794 7.2592 0.00000
795 7.2777 0.00000
796 7.3211 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.026
26.684 37.241 0.003 0.016 -0.019 0.005 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.005 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.463 -3.315 0.148 -1.000 -1.048 -0.060 0.393 0.451
-3.315 1.618 -0.123 0.568 0.850 0.044 -0.212 -0.329
0.148 -0.123 3.295 0.099 -0.274 -0.841 -0.020 0.062
-1.000 0.568 0.099 3.615 0.609 -0.020 -0.934 -0.298
-1.048 0.850 -0.274 0.609 4.398 0.061 -0.294 -1.325
-0.060 0.044 -0.841 -0.020 0.061 0.224 0.003 -0.013
0.393 -0.212 -0.020 -0.934 -0.294 0.003 0.257 0.124
0.451 -0.329 0.062 -0.298 -1.325 -0.013 0.124 0.418
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5188.68262 -8309.42911 -4974.76333 611.05167 -1726.61234 950.47335
Hartree 13018.37401 10475.97942 12495.73741 400.38580 -1730.44820 457.28887
E(xc) -4966.83635 -4968.49539 -4965.57121 1.28386 0.59486 1.37819
Local -22782.93989-17164.78053-22395.00191 -978.45639 3509.92622 -1332.54730
n-local -577.91143 -581.30132 -542.02709 -13.27879 -3.79776 6.97296
augment 254.67115 256.66363 245.88136 0.92637 -2.27315 -5.08824
Kinetic 19037.31451 19120.97415 18898.64648 -8.61226 -37.32434 -105.10599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.3737316 -160.7522744 -227.4614197 13.3002574 10.0652779 -26.6281449
in kB -62.3741035 -51.0596755 -72.2484724 4.2245550 3.1970299 -8.4578862
external PRESSURE = -61.8940838 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.361E+02 -.924E+01 0.251E+02 -.392E+02 0.117E+02 -.288E+02 0.311E+01 -.247E+01 0.366E+01 -.244E-03 0.624E-03 -.427E-04
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0.872E+01 -.406E+02 0.303E+02 -.724E+01 0.453E+02 -.330E+02 -.146E+01 -.468E+01 0.271E+01 -.614E-03 -.202E-02 0.169E-02
0.399E+02 0.332E+02 0.437E+02 -.433E+02 -.358E+02 -.470E+02 0.331E+01 0.261E+01 0.335E+01 -.554E-03 -.106E-03 0.215E-02
0.341E+02 -.171E+02 -.137E+02 -.373E+02 0.186E+02 0.181E+02 0.320E+01 -.149E+01 -.440E+01 -.122E-02 -.214E-02 0.444E-02
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0.181E+02 0.288E+02 0.213E+02 -.213E+02 -.312E+02 -.251E+02 0.319E+01 0.238E+01 0.380E+01 -.136E-02 0.594E-03 -.110E-02
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0.370E+02 -.317E+02 0.122E+02 -.408E+02 0.358E+02 -.118E+02 0.385E+01 -.412E+01 -.379E+00 0.173E-02 0.114E-01 0.626E-02
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-----------------------------------------------------------------------------------------------
-.167E+02 0.130E+02 0.267E+02 0.187E-11 -.150E-11 0.142E-11 0.168E+02 -.129E+02 -.267E+02 -.829E-01 -.120E+00 0.736E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68097 1.47732 17.06824 0.024658 -0.014624 0.004160
4.50781 1.46263 6.59233 0.000829 0.003401 0.037876
16.86240 4.68015 0.68769 0.050342 -0.027193 -0.011336
5.32610 4.10856 5.05522 -0.028123 0.078248 0.001512
1.69543 1.80829 9.00525 -0.000958 -0.004890 0.026036
4.81618 1.78493 13.45774 -0.011167 0.024729 0.012732
1.62758 4.66206 10.61196 -0.027845 0.010469 0.016558
4.61478 4.60433 11.99259 -0.028662 -0.032071 -0.002758
0.28410 7.88269 17.00596 0.014758 0.039742 -0.003292
4.32861 7.11830 6.15009 -0.012458 0.017394 0.000777
1.13842 10.22964 2.23075 0.031591 -0.005033 0.024961
4.18504 9.47726 3.76133 -0.006171 0.015784 0.025545
1.46369 6.43904 7.93706 -0.071560 0.039198 0.070087
4.93880 6.82501 14.42605 0.012155 0.021413 -0.005033
5.05927 9.96567 13.86008 -0.010772 0.055679 0.001980
1.34987 13.24786 0.05071 0.014839 -0.021262 -0.009485
4.45789 13.76642 7.05465 -0.016218 0.019216 0.006448
1.65062 15.87814 2.19544 0.006704 0.012347 -0.009053
4.09494 15.97347 4.65178 0.018747 -0.022034 0.008384
1.43921 14.58989 7.97879 0.079295 0.027294 0.020721
4.40030 13.01302 14.78764 0.049772 -0.009121 0.029033
1.56904 16.17981 10.72511 0.040443 -0.029470 0.039709
4.60812 15.85376 12.37554 0.019935 -0.002666 0.013891
6.90287 2.08620 15.69508 -0.063204 -0.014407 0.041845
9.97887 1.57014 6.54146 0.002972 0.000135 -0.037599
7.04707 5.21455 2.94534 0.094718 -0.008020 -0.012424
9.73580 4.03359 4.28077 -0.030723 -0.016991 -0.038563
7.26709 1.43612 8.43262 0.015246 -0.012862 -0.004010
9.87585 2.01284 14.61979 -0.008907 0.007571 0.075446
7.51110 4.31696 9.99615 -0.033970 0.013983 0.011949
9.79581 4.34714 12.43706 -0.007707 -0.036283 0.002142
7.20601 6.97997 0.32936 0.006348 0.025707 0.000752
9.96639 7.32276 5.65955 0.014000 -0.013448 -0.053259
6.96232 9.86747 2.01712 0.000491 0.037443 -0.038316
9.71521 10.14456 3.88835 -0.009175 0.004022 0.007151
7.63244 6.83382 7.90110 -0.028507 -0.013778 -0.020457
7.61289 11.15583 11.31835 -0.004437 -0.012433 -0.055747
10.24304 11.34733 12.86404 -0.047149 0.009471 -0.034707
7.15722 12.17256 16.60662 0.045245 0.020805 -0.008621
10.21290 13.22079 6.58882 -0.001525 0.002786 0.003637
7.07946 15.94951 3.33389 -0.008298 0.002011 -0.006165
9.95263 15.95834 4.69956 -0.012702 -0.033080 -0.007790
7.43822 13.62530 8.61843 -0.002981 -0.008291 -0.034533
10.19634 13.76211 14.77445 -0.011620 -0.005612 -0.039996
7.31841 16.12172 10.60444 0.030042 -0.015786 -0.050158
9.54601 16.47858 13.01496 -0.004188 -0.038930 0.047041
12.33698 1.12023 16.71880 -0.014769 -0.016429 -0.085803
15.96609 1.27412 7.52923 -0.048662 0.037711 -0.006251
14.06230 3.21767 1.48992 0.019847 0.075678 0.074421
15.37738 2.95367 4.65622 -0.090814 -0.062627 -0.004145
12.91136 1.76493 8.96282 -0.018587 0.003643 0.005180
15.45882 0.11111 15.57599 -0.030867 -0.046236 -0.014832
13.01862 3.83213 11.43440 -0.042065 -0.006918 0.021874
15.88881 4.97658 12.26798 0.029388 0.009540 0.019222
13.24604 7.98987 16.96547 0.047307 0.098470 0.103101
16.98448 5.47573 5.58003 -0.052587 0.051531 0.068399
12.10870 10.52482 1.53900 -0.000120 -0.001457 -0.037544
16.77265 10.26558 5.16333 0.050098 0.047105 0.052731
15.27520 8.13200 14.39380 -0.015957 0.013781 -0.006689
12.33184 12.11041 11.09761 0.021506 0.078337 -0.013965
14.90097 11.23183 12.94190 -0.052447 0.024225 -0.029354
12.59558 13.54145 16.83004 -0.019595 0.028166 -0.036278
16.00394 13.03621 6.80062 -0.031584 -0.040883 -0.049407
11.91301 16.23054 2.01723 -0.008791 -0.047246 -0.038221
14.32628 13.38122 4.31030 -0.043819 0.017873 -0.041968
13.14406 13.22397 8.49023 0.017183 -0.010799 -0.035176
15.63073 13.24376 15.27647 -0.013338 0.014583 0.035151
13.60266 15.73837 10.68101 -0.023487 0.026151 -0.021263
16.14709 15.90964 12.73762 -0.010579 -0.003640 0.032449
1.36973 0.56349 1.55343 -0.058406 -0.016333 0.020027
0.89671 3.41292 0.01711 -0.040169 0.032953 0.017391
4.02357 5.41888 5.37802 0.061553 -0.025867 -0.045123
3.22023 2.13486 7.87299 -0.026429 0.013027 -0.053992
5.80936 5.00526 10.58592 0.029141 -0.027294 -0.010121
17.02842 9.07255 1.25780 -0.033868 0.026615 -0.061472
2.75978 9.20751 2.49865 -0.019923 0.058415 -0.007890
2.81324 7.55802 7.26797 0.005828 0.035680 -0.061585
17.12487 8.34661 9.18121 -0.053567 -0.051956 0.013337
3.96655 11.54775 13.55770 0.039553 -0.032475 0.000026
6.42680 10.10969 12.44552 0.049228 -0.027122 0.029433
16.93185 8.46238 15.28121 0.030704 -0.016700 0.000706
1.42284 12.02647 1.55356 -0.044846 0.015870 0.019429
4.78470 14.79708 14.00032 -0.031740 0.034835 0.013636
3.10933 15.32918 11.37019 -0.022607 0.036322 -0.063620
3.01726 12.97371 16.24700 -0.016717 -0.024458 -0.019107
10.47393 5.73519 4.72094 0.022372 0.020509 0.037547
11.51594 4.92697 11.72994 0.022751 -0.030601 -0.025783
8.56336 2.89786 15.59717 0.081820 0.018938 -0.040877
10.13166 11.43689 5.56888 0.054980 0.000977 -0.027462
5.80545 7.26043 7.40026 0.013221 -0.006680 -0.007919
6.49197 6.73301 15.63866 -0.017657 -0.067902 0.013975
6.87014 12.24768 9.86550 -0.020774 0.038516 0.047351
8.79115 12.86153 15.55062 0.018269 -0.041333 0.042740
15.84894 1.40083 5.61640 0.056275 0.048315 -0.000509
15.29097 2.50643 2.73970 -0.044142 0.012922 0.000275
14.67019 2.28521 8.42551 0.033907 -0.009773 -0.035579
11.65462 1.98516 7.42473 0.008999 0.004500 -0.009530
12.71592 0.09658 9.91268 0.028396 0.008091 0.056340
15.39284 6.29878 13.67402 0.051269 -0.004203 0.010265
13.58375 0.33639 15.54825 -0.002513 0.058080 0.016090
11.74999 6.96277 7.69347 0.044303 0.004982 -0.088840
14.66573 9.36384 13.06355 0.023613 -0.029472 -0.005044
11.76512 11.90724 0.26418 -0.045024 -0.008763 0.034323
15.56284 14.23385 5.45525 -0.004412 0.032553 0.055546
12.61110 14.61556 1.28265 -0.019049 0.041356 -0.009651
16.36992 14.34399 13.83336 -0.016993 -0.013687 -0.034795
6.80388 4.14963 6.15354 -0.009101 -0.089601 -0.000763
3.47717 2.10794 14.69307 0.032098 -0.021975 -0.012876
3.42669 6.39226 15.41917 -0.017416 -0.014884 0.009886
4.70563 9.79105 15.72463 0.027486 -0.049621 0.001452
1.35292 15.81269 6.58199 -0.064649 -0.045044 -0.014363
7.08327 6.80914 3.86132 -0.084699 -0.000632 -0.001442
7.63202 10.46369 15.86969 0.031690 0.053693 0.009312
7.38165 15.83152 1.55095 -0.066856 0.049201 -0.002203
15.53534 16.68548 8.07397 0.044880 -0.044880 -0.009014
13.06866 4.71729 1.85876 0.026863 -0.075034 -0.064675
15.87434 15.96063 16.82853 0.051235 0.065137 -0.014445
13.35082 2.56842 12.77028 0.079424 0.027321 -0.029594
0.54626 6.58937 4.24034 0.019608 -0.035367 -0.058157
15.17786 9.35953 4.88091 -0.049383 -0.026340 -0.039164
11.02499 13.44637 10.78121 0.044499 -0.038379 0.055177
15.20838 12.98238 2.70546 0.035465 -0.055037 0.071897
12.81871 15.23629 12.30072 0.038469 -0.043681 0.018027
4.39672 11.94685 6.75071 0.037880 0.000649 -0.002153
8.12546 8.18725 9.06303 0.024050 0.012151 0.017406
13.21731 16.99137 3.11092 0.013829 0.041001 0.020692
13.75042 3.74228 5.12465 0.089463 0.006308 0.001738
11.39692 6.87530 15.36148 -0.024968 0.087013 0.034108
4.66773 2.61363 5.41759 -0.028804 -0.046460 0.008943
5.77547 4.25945 3.44865 -0.064144 -0.052800 0.027576
0.35995 1.70251 8.04634 0.030982 0.013211 0.013391
1.81936 0.51581 10.02818 -0.000748 0.039143 -0.015579
4.77343 3.00354 12.35656 -0.006775 0.025361 -0.003188
1.52712 3.13965 9.99180 -0.005378 -0.024507 -0.008119
4.97411 5.60518 13.25808 0.007124 0.017296 0.019035
2.98087 4.80238 11.55270 0.030696 -0.005229 0.013967
16.33257 1.35454 16.31365 0.024568 0.035839 0.014242
16.80886 6.22203 0.10095 -0.022836 -0.042598 0.008624
4.30925 8.25890 4.90518 0.003369 -0.000007 0.000011
5.61403 9.67729 2.97709 0.001733 -0.012688 0.004263
0.95242 5.35112 6.79712 -0.044002 -0.013288 -0.030226
1.86312 5.68531 9.33538 -0.008293 0.027640 -0.032997
4.77905 8.27761 13.59064 -0.003388 -0.047385 0.013936
0.08146 7.35228 8.19893 0.047185 -0.060794 -0.009070
4.25774 14.64941 5.62028 -0.009585 0.008919 -0.003566
1.62641 14.74767 0.95485 0.002961 0.010689 -0.002636
4.09265 0.12808 5.64780 -0.003177 -0.033410 -0.019700
5.59318 16.04634 3.85154 0.010228 0.016018 0.000792
2.98254 15.90268 3.38468 -0.005130 0.000664 -0.005372
3.06509 14.08900 7.95894 -0.029695 0.011609 -0.017500
0.21355 13.47456 7.69798 -0.034922 -0.031652 0.000809
1.09437 15.18214 9.47525 -0.002778 -0.022865 -0.030035
4.58480 0.31226 12.77262 -0.002851 -0.025656 -0.012654
5.89881 15.71005 11.31265 -0.043900 -0.007410 0.024049
16.99331 13.12023 16.34814 -0.006227 0.005465 -0.004570
9.66601 2.86283 5.50514 0.003030 -0.023863 0.019077
8.38698 4.27062 3.34276 -0.046847 0.040850 -0.007816
8.64506 1.32292 7.49286 -0.033396 0.003244 0.025330
5.94048 1.22123 7.42777 -0.040585 0.001934 -0.018392
7.25343 0.28710 9.61132 0.001787 -0.009331 0.000892
10.18476 2.83980 13.23155 -0.014735 0.084432 -0.031574
7.21742 2.88476 9.17956 0.001601 -0.016836 -0.004629
9.17143 5.36305 13.46479 0.036880 -0.055307 -0.049070
8.74205 4.08655 11.06081 -0.002999 0.017161 0.021665
6.28286 1.77971 14.19411 -0.006774 0.015704 -0.011936
6.86526 5.66276 1.34918 -0.013740 -0.020741 0.022099
9.82689 8.66822 4.68064 0.000009 -0.009507 0.008608
7.01450 8.40554 1.17133 0.009523 -0.031367 -0.011159
10.89494 10.31064 2.69522 -0.002970 0.001691 0.006186
8.26398 10.07847 3.09525 0.012092 0.002417 0.011169
8.64969 6.95739 6.58504 -0.031608 -0.008139 0.024568
7.86669 5.42037 8.76717 0.008487 0.032575 -0.014958
10.11489 10.02697 13.82929 -0.015951 -0.025594 0.001009
10.84043 12.59907 13.72856 0.019815 0.064756 0.027702
11.31790 10.92757 11.66061 -0.090336 -0.044892 0.035150
8.79307 11.85261 12.25579 0.094492 -0.003522 0.036785
8.83593 6.90368 0.05775 0.020382 0.002267 -0.019145
6.84966 11.17830 1.08643 0.007987 -0.041255 0.028979
10.25003 14.59045 5.57362 -0.002411 0.030763 -0.020163
10.20329 0.18226 5.57405 0.004199 0.033798 0.023588
10.65850 16.00254 3.18661 -0.006406 -0.003248 0.006025
8.27966 15.90817 4.36816 -0.000185 -0.019995 0.002369
8.80722 13.35282 7.58846 -0.006167 -0.002239 -0.000610
5.99395 14.01326 7.74535 0.035411 0.005358 0.014082
9.75907 15.06965 13.84050 0.011894 0.013067 -0.016293
7.79915 14.90818 9.58500 -0.002004 0.075392 0.043652
9.35958 0.50252 14.14682 -0.011699 -0.053106 -0.024808
8.37989 16.34729 11.84445 0.008724 0.007929 0.004952
5.77582 12.64488 15.63585 -0.029959 0.003835 -0.028116
11.64901 0.15864 0.75791 -0.012919 -0.049499 0.041701
13.23162 2.25139 0.49217 -0.005292 -0.006874 -0.028970
16.60781 4.04012 4.87203 0.048657 0.040177 0.006169
12.63497 3.00937 10.03627 -0.001108 -0.010278 -0.014550
0.19975 5.10846 11.38987 0.034060 -0.012370 -0.015726
14.51968 4.69355 11.34363 0.011700 0.020723 -0.018104
11.18287 1.77347 15.72833 0.023529 -0.005048 0.013932
14.26955 7.41898 0.97769 0.032090 -0.017659 -0.047662
12.44503 9.22784 0.54386 0.037720 -0.043352 -0.020231
16.41783 11.63778 6.02847 -0.004924 0.017850 -0.006578
0.39894 10.55820 3.71552 0.015282 -0.004591 -0.015910
15.59971 6.09517 6.23573 0.055929 -0.063341 -0.063114
11.20937 7.77153 6.64869 0.060901 -0.004617 0.054658
15.26024 11.84899 14.44566 -0.020399 -0.031673 -0.001774
16.25389 11.51451 12.01690 0.015274 0.026842 -0.023253
13.64098 12.01176 12.14778 0.062619 -0.017321 0.025719
14.11204 8.31962 15.60071 0.026875 0.004099 -0.025225
12.19389 6.80401 16.55621 -0.093469 -0.072282 -0.036138
14.55989 12.90520 7.66189 -0.024092 0.009713 0.015644
11.71410 13.31069 7.50205 0.013240 -0.001243 0.006268
12.94808 11.95754 9.54902 -0.028228 -0.003722 0.016469
13.49714 14.57440 9.42614 0.012731 0.025820 0.005262
15.84807 17.04576 13.95537 0.003970 -0.018512 -0.014412
0.45151 16.23712 11.96245 0.034138 0.004827 -0.016524
15.12994 15.96818 11.39952 0.024441 0.008032 0.002329
14.18142 13.48400 16.15586 0.007655 -0.010479 -0.016001
11.53369 14.15908 15.70876 0.072432 -0.000411 0.045775
16.91727 4.76103 2.16632 0.002072 0.002965 0.004818
1.64515 0.97250 16.06761 -0.022119 0.012947 0.015981
3.91615 10.73147 4.49671 0.012650 -0.017694 -0.005076
0.20071 8.00219 10.18809 -0.007737 0.011936 -0.006293
1.74072 7.62816 17.04377 -0.014383 0.018954 0.002794
16.09189 8.72701 9.16711 0.044767 -0.040366 -0.000699
6.99376 0.78882 16.44528 -0.011996 0.006246 -0.006130
5.93647 2.95425 16.45063 0.032843 -0.028811 -0.019538
10.71597 3.40068 3.34389 -0.023124 0.014662 0.012464
8.33649 10.08998 10.58204 -0.026409 0.040403 0.005124
7.02271 13.34272 0.42136 0.002736 0.001404 -0.000097
10.75903 16.83533 12.26694 0.025497 0.018797 -0.011844
15.37308 4.09050 0.47084 -0.014899 -0.014072 -0.004331
16.11723 3.76745 13.11365 -0.014002 0.009314 -0.001878
0.58711 9.55043 6.01666 -0.026125 0.027931 -0.016961
13.32275 10.72869 2.37015 0.009499 0.012180 0.004572
12.14212 7.62865 8.47479 0.023162 0.027808 0.017790
12.58307 6.34156 7.31422 -0.056241 0.045802 0.014021
13.13650 14.26677 4.11949 0.047141 -0.038205 0.005341
0.52360 15.53514 3.10226 -0.021931 -0.020578 0.010855
13.78297 12.13183 4.91276 -0.020753 -0.025352 0.012715
0.91372 1.01218 2.45917 0.015813 -0.019457 -0.014993
1.86364 3.63877 0.50393 0.026312 0.026389 0.014252
3.25657 4.95724 6.01884 -0.036274 -0.037858 0.022736
2.80200 2.99402 7.30612 0.034781 -0.032290 0.014483
5.99358 6.08857 10.70560 0.027957 0.030034 -0.003859
16.22127 9.74034 0.90026 0.048704 -0.048411 0.017890
2.40305 8.16978 2.62302 -0.037416 -0.044816 0.006140
2.22893 8.28986 6.67367 0.036147 -0.036490 0.024903
2.89349 11.34497 13.72156 -0.030475 -0.026191 0.000683
5.79597 9.60150 11.68187 -0.027631 -0.026846 -0.023260
0.58821 8.17866 14.59689 -0.025663 0.021768 0.017193
0.82668 12.58823 2.29792 0.029309 -0.030336 -0.021975
5.85844 14.87268 14.26097 0.011510 0.027134 0.006303
2.68653 14.45906 11.90427 -0.036443 -0.045097 0.016730
3.07733 11.87432 16.39578 -0.028598 0.003227 0.000443
10.74084 6.07494 3.69968 0.008583 0.013713 -0.013533
11.30957 5.46189 10.78448 0.017697 -0.010467 0.007263
8.46242 3.88354 15.09263 0.021360 -0.015052 0.012729
11.18310 11.09725 5.67682 -0.039172 0.031896 -0.000367
5.85519 8.36502 7.51117 0.026876 0.009356 0.005201
6.81338 5.67792 15.49468 -0.033176 0.033092 0.000768
6.41020 11.44665 9.25449 -0.032621 -0.038480 -0.023576
9.37281 11.92465 15.66531 -0.037152 0.055692 -0.012691
16.82048 1.05158 5.21557 -0.037577 0.034461 0.006379
15.21879 1.41227 2.67567 -0.025925 -0.004420 -0.003816
14.57546 3.31237 8.03418 0.024736 -0.012220 -0.000374
12.34455 1.78106 6.57997 -0.011896 0.012344 0.012952
11.93263 16.69517 9.30319 -0.040088 -0.039019 -0.025877
15.91025 5.79495 14.51893 -0.021516 0.024582 -0.017584
13.36943 0.87479 14.60849 0.018957 -0.009224 0.008414
13.57494 9.17984 13.06644 -0.027095 -0.027013 0.003529
11.56337 11.33123 16.49225 -0.016451 -0.013688 -0.014621
15.12250 15.15047 5.87338 0.038085 -0.051601 -0.018300
12.37737 13.85947 2.05196 -0.021567 -0.019571 0.014606
16.66782 13.52013 13.15512 -0.018666 0.027832 0.013128
2.37460 1.03448 1.51315 0.051979 0.039173 -0.004960
1.04492 3.64279 16.09483 0.000791 0.006590 -0.006701
3.51763 5.61454 4.41661 0.009239 -0.018341 0.007252
3.92636 2.60349 8.58628 0.036241 0.028824 0.024000
5.22424 4.92761 9.64909 -0.004819 -0.011273 -0.008278
16.55233 8.49209 2.06710 -0.022860 -0.029578 0.023855
3.25334 9.20853 1.50667 0.005227 0.009781 -0.004084
3.19507 8.14255 8.12363 0.021807 0.022620 0.019259
4.06072 11.90670 12.51941 0.009521 0.002936 -0.005497
7.15609 9.31111 12.70320 -0.054477 0.057847 -0.009835
17.02325 9.56242 15.35954 0.022190 0.016162 0.006842
2.46721 12.21833 1.87360 0.026260 0.031001 0.003979
4.29131 15.46772 14.73667 0.019765 -0.027182 -0.021604
3.55500 14.89443 10.45572 -0.021652 0.014253 0.012483
3.66347 13.35145 17.06652 0.024470 0.015615 0.017713
11.45241 5.48792 5.17952 -0.020072 0.027365 -0.006646
11.78324 5.71423 12.45636 0.030161 0.026614 0.014793
8.90201 3.07593 16.63114 0.009224 0.007834 0.006645
9.59687 10.83483 6.32656 -0.027366 -0.034105 0.025564
5.27626 6.95952 8.32823 -0.018740 -0.015314 0.018092
7.27977 7.28488 15.09222 0.044829 0.039023 -0.022409
6.00195 12.80506 10.27917 0.046987 -0.041624 -0.016453
8.25956 12.68015 14.58985 -0.007454 -0.012773 -0.017871
15.12479 0.61559 5.33728 -0.058101 -0.059826 -0.017478
16.30762 2.73575 2.37762 0.025878 0.023890 -0.008006
15.11857 2.42875 9.42890 0.011267 0.010090 0.010626
11.59152 3.09305 7.43428 0.025989 -0.004802 -0.000564
12.11614 0.45358 10.77532 0.016778 -0.022561 -0.014475
14.34622 5.94099 13.76573 -0.044744 -0.033457 -0.001785
13.17925 16.45868 15.35302 -0.037490 -0.047882 -0.009562
15.01748 8.98498 12.08609 -0.013419 0.012498 0.009589
10.78293 12.35260 0.53328 0.042219 -0.040541 -0.007258
16.44216 14.51613 4.85906 0.024451 0.027480 -0.014812
13.68419 14.81153 1.45847 0.032674 0.029997 0.010909
0.17880 14.69874 14.29067 0.035673 0.032768 0.012012
6.48482 4.17936 7.20118 0.001108 -0.006521 -0.001898
7.37731 3.22320 6.01687 -0.047972 0.061448 0.008126
7.48532 4.98542 5.98693 0.056812 0.062037 -0.008014
3.57237 3.12030 15.11065 0.019721 0.008380 0.005388
2.48821 2.01889 14.22213 -0.008452 -0.019081 0.002315
3.53377 1.38948 15.52110 -0.013420 0.007077 -0.003071
3.33105 7.04107 16.29656 0.012044 -0.000593 -0.005364
2.50064 6.44449 14.82788 0.003978 -0.015023 -0.000539
3.55425 5.35969 15.78298 -0.028236 0.014452 -0.002481
5.14734 8.89914 16.18698 -0.032259 0.050291 -0.021193
4.89809 10.64955 16.36790 0.018980 0.016570 0.008712
3.61138 9.62771 15.68208 -0.022106 -0.022406 0.002159
0.35309 16.21424 6.39555 0.052523 -0.035036 0.008002
2.03298 16.65131 6.75001 0.057636 0.064966 0.007035
1.66636 15.28924 5.66492 -0.013958 0.014433 0.018177
6.21705 7.40725 3.55508 0.055338 -0.051160 0.014224
7.07000 6.71914 4.94947 0.000262 -0.001530 -0.002783
7.97197 7.38577 3.58085 0.056115 0.048251 -0.012227
6.94886 9.66874 16.14870 -0.052536 -0.074368 0.014090
7.75110 10.48833 14.77956 0.001400 -0.007275 -0.003860
8.61376 10.17529 16.28074 -0.029224 0.028799 -0.010646
7.20278 14.77476 1.21100 -0.022501 -0.036979 -0.011991
6.68894 16.48212 0.99433 0.044595 -0.042361 0.027318
8.42121 16.09413 1.32252 0.038083 0.025980 -0.008496
16.15165 15.87636 7.67871 -0.045588 0.061133 0.020922
15.64481 16.65436 9.16815 0.000962 0.000717 -0.000135
14.48599 16.46102 7.83857 -0.029363 -0.030967 -0.004310
12.23420 4.37969 2.49433 -0.030727 -0.023895 0.019526
13.62690 5.49936 2.38256 0.039618 0.047356 0.025441
12.64069 5.14438 0.93774 0.018151 -0.019502 0.017001
16.93545 15.68375 16.79298 -0.035320 0.025787 -0.000124
15.26629 15.05997 16.85323 -0.049232 -0.064996 0.005113
15.70859 16.46896 0.64442 0.011770 -0.010310 -0.005079
14.27653 2.00196 12.57790 -0.061703 0.046247 0.006866
13.44762 3.05924 13.75078 0.009361 -0.001790 0.003381
12.49927 1.88197 12.82484 -0.061035 -0.064590 0.007939
0.92169 7.53651 4.64717 0.033834 0.045890 0.013111
1.37987 6.07619 3.73565 -0.044084 0.041813 0.021913
16.92931 6.78083 3.48805 0.018500 -0.017825 0.013487
14.55572 9.87364 4.13156 0.030002 -0.025292 0.022266
15.35080 8.33059 4.53559 -0.027075 0.016626 0.004781
14.59795 9.30434 5.81425 -0.003526 -0.011083 0.003923
11.32680 14.34984 10.25397 0.018776 0.032466 -0.017484
10.36507 12.89061 10.09601 -0.034908 -0.030518 -0.026013
10.41453 13.73279 11.64091 0.019674 -0.016891 -0.023562
15.66446 13.87997 2.26714 0.037709 0.046580 -0.022050
16.01691 12.27048 2.93405 -0.059297 0.056327 -0.013891
14.56580 12.51608 1.95213 -0.029060 -0.023959 -0.025074
13.38075 14.38283 12.71123 -0.045344 0.049981 -0.017122
12.99162 16.09556 12.96639 0.024267 0.019588 0.010588
11.76302 15.00265 12.34394 -0.035262 -0.021992 0.004702
3.44507 11.64670 6.29886 -0.034204 -0.031957 -0.015678
5.21775 11.58918 6.11423 -0.030787 0.033694 0.018693
4.47756 11.44848 7.72979 -0.011338 -0.002050 -0.003970
9.15612 8.03791 9.41901 -0.016184 0.026534 -0.000748
8.07124 9.17301 8.57971 0.018630 -0.003346 0.005512
7.47486 8.20658 9.94836 -0.000424 -0.010826 0.000818
13.31896 16.41023 4.03734 -0.011961 0.003290 -0.008280
14.19502 16.98999 2.61179 -0.003802 0.017797 -0.002425
12.98179 0.87183 3.37981 0.032345 -0.034171 -0.003850
13.67426 3.91721 6.20388 0.002171 -0.001844 -0.004940
13.67210 4.72336 4.63492 0.016269 -0.010272 0.005970
12.89430 3.13381 4.80545 -0.063699 -0.044908 -0.012579
15.80756 6.64718 7.02264 0.020039 0.014491 0.027648
10.99304 6.30577 8.15093 -0.049746 -0.045566 0.018960
0.65423 9.22373 8.95083 0.054420 0.057626 -0.011346
16.08980 11.82237 11.11039 0.007832 0.001961 0.006335
10.10206 9.15128 13.40915 -0.000970 0.000617 0.000396
9.11553 6.41382 16.41431 -0.023217 0.020653 0.033934
15.01466 6.88389 0.63690 -0.077635 0.049825 0.022947
10.65300 7.68645 15.43806 0.058213 -0.059207 -0.005826
12.03091 7.05615 14.47788 0.009874 0.016550 -0.010700
10.87736 5.92241 15.20642 -0.044501 -0.058587 0.000683
-----------------------------------------------------------------------------------
total drift: 0.067093 -0.030382 0.058957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3186887671 eV
energy without entropy= -2279.3464493895 energy(sigma->0) = -2279.32794231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2884648E-01 (-0.5211291E+00)
number of electron 1204.0000353 magnetization
augmentation part 54.0297413 magnetization
free energy = -0.227928985089E+04 energy without entropy= -0.227931794578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1150847E-01 (-0.1854360E-01)
number of electron 1204.0000353 magnetization
augmentation part 54.0277941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
0.9596
free energy = -0.227930135935E+04 energy without entropy= -0.227932672854E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4095324E-02 (-0.7819075E-03)
number of electron 1204.0000353 magnetization
augmentation part 54.0268364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
1.0322 1.8641
free energy = -0.227929726403E+04 energy without entropy= -0.227932146076E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2052904E-02 (-0.6014673E-03)
number of electron 1204.0000353 magnetization
augmentation part 54.0279010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.0102 0.9244 0.9244
free energy = -0.227929521113E+04 energy without entropy= -0.227931887780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6238774E-04 (-0.2926686E-03)
number of electron 1204.0000353 magnetization
augmentation part 54.0268788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
2.0988 0.9868 0.9868 0.5758
free energy = -0.227929514874E+04 energy without entropy= -0.227931874555E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1161420E-03 (-0.6031431E-04)
number of electron 1204.0000353 magnetization
augmentation part 54.0268363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
2.2695 1.1182 1.1182 0.7782 0.7782
free energy = -0.227929503260E+04 energy without entropy= -0.227931860865E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.1253547E-03 (-0.3742431E-05)
number of electron 1204.0000353 magnetization
augmentation part 54.0267701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
2.6280 1.9042 1.0459 0.9007 0.9007 0.7904
free energy = -0.227929490724E+04 energy without entropy= -0.227931845880E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1024266E-03 (-0.1295430E-04)
number of electron 1204.0000353 magnetization
augmentation part 54.0269712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
3.0237 1.9656 1.3838 0.8541 0.8541 0.9139 0.7741
free energy = -0.227929480482E+04 energy without entropy= -0.227931833313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1091327E-04 (-0.1219648E-04)
number of electron 1204.0000353 magnetization
augmentation part 54.0269925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
3.1515 1.9868 1.5221 0.8796 0.8796 0.9935 0.7018 0.7018
free energy = -0.227929479390E+04 energy without entropy= -0.227931831303E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.3201203E-05 (-0.5718358E-05)
number of electron 1204.0000353 magnetization
augmentation part 54.0269925 magnetization
free energy = -0.227929479710E+04 energy without entropy= -0.227931831578E+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 -89.4911 2 -89.9419 3 -90.2874 4 -88.6472 5 -89.6027
6 -88.9043 7 -90.0243 8 -89.2535 9 -89.2453 10 -88.8276
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21 -88.6561 22 -89.4772 23 -88.9959 24 -88.2036 25 -90.1179
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31 -87.6357 32 -89.1411 33 -89.3513 34 -89.1692 35 -90.0209
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66 -90.4301 67 -90.2027 68 -89.2995 69 -89.8210 70 -54.0387
71 -54.2481 72 -52.8346 73 -53.3922 74 -52.8528 75 -53.3167
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281 -36.5066 282 -36.6522 283 -37.2231 284 -37.0698 285 -36.7645
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331 -38.0194 332 -36.8800 333 -36.6987 334 -36.7998 335 -37.5588
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371 -39.1682 372 -36.6432 373 -36.9776 374 -39.7522 375 -39.5606
376 -38.9652 377 -39.8201 378 -36.3540 379 -36.4405 380 -36.1170
E-fermi : 0.8263 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5188.39089 -8311.52120 -4973.13558 559.47017 -1731.19457 946.95194
Hartree 13019.18484 10476.82934 12495.03130 396.70980 -1729.56797 458.65701
E(xc) -4966.75281 -4968.41070 -4965.49695 1.45928 0.60400 1.40099
Local -22784.25179-17164.03347-22395.88082 -931.74343 3512.84969 -1331.35265
n-local -577.57996 -581.01890 -541.50445 -16.47369 -4.06593 6.50720
augment 254.64955 256.65553 245.84211 1.23839 -2.23181 -5.04748
Kinetic 19036.61008 19120.58373 18898.18483 -7.01727 -36.89276 -104.59052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.8941036 -161.2787849 -227.3226848 3.6432602 9.5006679 -27.4735223
in kB -62.5393890 -51.2269107 -72.2044061 1.1572072 3.0176930 -8.7264030
external PRESSURE = -61.9902353 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.172E+02 0.166E+02 0.243E+02 -.107E-11 0.146E-11 -.238E-12 0.173E+02 -.166E+02 -.242E+02 -.228E-01 -.812E-02 -.259E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68216 1.47662 17.06844 -0.034181 0.026497 0.030276
4.50785 1.46279 6.59416 -0.049317 -0.001248 -0.036608
16.86483 4.67884 0.68714 -0.018353 0.013470 0.032085
5.32474 4.11233 5.05530 -0.003364 -0.132176 0.027774
1.69539 1.80806 9.00651 0.014883 0.012415 -0.053529
4.81564 1.78612 13.45835 0.015561 -0.041478 -0.064826
1.62624 4.66256 10.61276 0.058188 -0.037609 -0.040828
4.61339 4.60278 11.99245 0.048024 0.078766 0.015588
0.28481 7.88460 17.00580 -0.026530 -0.033014 -0.010020
4.32801 7.11914 6.15012 0.007840 -0.029984 -0.003588
1.13994 10.22939 2.23195 -0.027827 0.000157 -0.026491
4.18474 9.47802 3.76257 0.004639 -0.031652 -0.011292
1.46024 6.44093 7.94044 0.097134 -0.087580 -0.150146
4.93939 6.82605 14.42581 -0.018548 -0.060220 0.026480
5.05875 9.96835 13.86018 0.009121 -0.067930 -0.010589
1.35059 13.24683 0.05026 -0.014798 0.006344 0.011369
4.45711 13.76735 7.05497 0.003435 0.003982 -0.009460
1.65095 15.87873 2.19500 -0.021562 -0.008723 0.028212
4.09585 15.97240 4.65218 -0.029882 0.051237 -0.022283
1.44303 14.59120 7.97979 -0.132767 -0.048008 -0.045190
4.40270 13.01258 14.78904 -0.081247 0.027271 -0.055408
1.57099 16.17838 10.72703 -0.033409 0.067176 -0.087293
4.60908 15.85363 12.37621 -0.037009 -0.000247 -0.022898
6.89983 2.08550 15.69710 0.100015 0.022686 -0.065019
9.97902 1.57015 6.53964 -0.033214 -0.008404 0.068970
7.05164 5.21417 2.94474 -0.187617 -0.022341 0.027013
9.73432 4.03277 4.27891 -0.016642 0.005923 0.052856
7.26782 1.43550 8.43242 -0.054521 0.015130 0.002243
9.87542 2.01320 14.62343 0.037163 0.020230 -0.184022
7.50946 4.31764 9.99672 0.067359 -0.013257 0.017275
9.79544 4.34539 12.43717 0.011379 0.033323 -0.022554
7.20631 6.98121 0.32940 0.029710 -0.066714 -0.029416
9.96706 7.32211 5.65698 0.011163 0.009277 0.136589
6.96235 9.86928 2.01527 -0.007834 -0.148023 0.099758
9.71477 10.14475 3.88870 0.021253 -0.006268 0.005393
7.63107 6.83315 7.90011 -0.001102 0.021838 0.046052
7.61268 11.15523 11.31566 0.039872 0.063100 0.075413
10.24076 11.34779 12.86237 0.110600 -0.051934 0.121345
7.15940 12.17356 16.60620 -0.038291 0.008502 -0.014508
10.21283 13.22092 6.58900 0.023949 0.013449 -0.015842
7.07906 15.94961 3.33360 0.008413 0.005892 0.031564
9.95202 15.95675 4.69918 0.009489 0.093938 0.004140
7.43807 13.62490 8.61676 0.022610 0.087163 0.064178
10.19578 13.76184 14.77252 0.083373 0.062895 0.026571
7.31986 16.12095 10.60202 -0.071802 0.069031 0.130941
9.54581 16.47670 13.01723 0.026302 0.064717 -0.117897
12.33627 1.11944 16.71466 0.025918 0.002194 0.138762
15.96375 1.27594 7.52893 0.099148 -0.030207 0.014539
14.06326 3.22132 1.49351 -0.016737 -0.140527 -0.133501
15.37300 2.95064 4.65602 0.194307 0.100026 -0.003017
12.91047 1.76510 8.96307 0.015283 0.004492 -0.004812
15.45733 0.10888 15.57527 0.045356 0.091438 0.013692
13.01659 3.83180 11.43546 0.011249 0.034961 -0.025743
15.89023 4.97704 12.26890 -0.041857 0.004965 -0.019304
13.24832 7.99462 16.97044 -0.088024 -0.260278 -0.233409
16.98195 5.47822 5.58333 0.145255 -0.092120 -0.166157
12.10869 10.52475 1.53719 0.003088 -0.010816 0.034483
16.77506 10.26785 5.16587 -0.066214 -0.028786 -0.079586
15.27443 8.13267 14.39348 0.032547 -0.013849 -0.001890
12.33288 12.11419 11.09693 -0.031286 -0.142526 0.102766
14.89844 11.23299 12.94049 0.104764 -0.054547 0.036282
12.59464 13.54281 16.82829 0.068532 -0.027118 0.075138
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13.44807 3.05915 13.75094 0.014255 -0.002240 -0.013246
12.49632 1.87885 12.82522 0.127711 0.090714 -0.010280
0.92332 7.53872 4.64781 -0.015446 -0.075535 -0.051385
1.37775 6.07821 3.73671 0.084371 -0.048697 -0.057634
16.93020 6.77997 3.48870 -0.022494 -0.002128 -0.037816
14.55717 9.87242 4.13263 -0.044812 0.030486 -0.060575
15.34950 8.33139 4.53582 -0.013694 -0.051587 -0.022195
14.59778 9.30381 5.81444 -0.005017 -0.010133 -0.014931
11.32770 14.35141 10.25313 -0.013728 -0.078260 0.049599
10.36339 12.88914 10.09475 0.056354 0.023110 0.060186
10.41548 13.73197 11.63977 -0.010643 -0.002391 0.032764
15.66628 13.88222 2.26608 -0.031597 -0.096041 0.055176
16.01405 12.27320 2.93338 0.110996 -0.098141 0.039869
14.56440 12.51492 1.95092 0.053342 0.025947 0.070854
13.37856 14.38524 12.71041 0.058135 -0.095562 0.053054
12.99279 16.09651 12.96690 0.013134 -0.033187 -0.024482
11.76132 15.00159 12.34417 0.072283 0.006623 0.004972
3.44342 11.64516 6.29811 0.065899 0.006443 0.028845
5.21626 11.59081 6.11514 0.054116 -0.004338 -0.041384
4.47701 11.44839 7.72960 -0.002240 -0.005618 0.000175
9.15534 8.03919 9.41898 0.044891 0.010006 0.020751
8.07214 9.17285 8.57998 0.014286 0.012056 0.001176
7.47483 8.20606 9.94840 0.002381 -0.007237 0.002529
13.31839 16.41039 4.03694 -0.003556 0.003374 0.004473
14.19484 16.99085 2.61167 0.005037 0.017017 -0.001622
12.98335 0.87018 3.37962 -0.001428 0.074134 0.022976
13.67437 3.91712 6.20364 0.013414 -0.002163 -0.000505
13.67288 4.72286 4.63521 0.027405 0.002729 -0.005178
12.89122 3.13164 4.80485 0.107011 0.073081 0.047107
15.80853 6.64788 7.02397 -0.035373 -0.114446 -0.155623
10.99064 6.30357 8.15184 0.086366 0.059576 -0.059507
0.65685 9.22651 8.95028 -0.087241 -0.110431 0.032468
16.09018 11.82246 11.11070 -0.003017 0.030741 -0.073041
10.10201 9.15131 13.40917 0.003325 -0.053816 -0.025025
9.11441 6.41481 16.41595 0.030576 -0.059196 -0.098668
15.01092 6.88629 0.63801 0.172899 -0.130419 -0.087904
10.65581 7.68359 15.43778 -0.106868 0.129552 0.013340
12.03139 7.05695 14.47736 -0.029463 0.017137 0.028576
10.87521 5.91959 15.20645 0.027333 0.131741 -0.002426
-----------------------------------------------------------------------------------
total drift: 0.074627 -0.010381 0.088828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.2947971036 eV
energy without entropy= -2279.3183157755 energy(sigma->0) = -2279.30263666
d Force =-0.2183979E-01[-0.941E-01, 0.504E-01] d Energy =-0.2389166E-01 0.205E-02
d Force = 0.1728670E+00[-0.990E-01, 0.445E+00] d Ewald = 0.1727838E+00 0.832E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.023892 1 .order 0.021840 -0.050442 0.094122
(g-gl).g = 0.504E-01 g.g = 0.504E-01 gl.gl = 0.000E+00
g(Force) = 0.504E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.33009 (harmonic = 0.34893) maximal distance =0.00164185
next E = -2279.326940 (d E = -0.00825)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2743333E-01 (-0.2337878E+00)
number of electron 1204.0000361 magnetization
augmentation part 54.0279086 magnetization
free energy = -0.227932222724E+04 energy without entropy= -0.227934571714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5573568E-02 (-0.8303036E-02)
number of electron 1204.0000361 magnetization
augmentation part 54.0300542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
0.9621
free energy = -0.227932780080E+04 energy without entropy= -0.227935132250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1489871E-02 (-0.3008268E-03)
number of electron 1204.0000361 magnetization
augmentation part 54.0296423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
1.0167 1.9443
free energy = -0.227932631093E+04 energy without entropy= -0.227934984136E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5008548E-03 (-0.2678523E-03)
number of electron 1204.0000361 magnetization
augmentation part 54.0286378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2643
2.0095 0.8917 0.8917
free energy = -0.227932581008E+04 energy without entropy= -0.227934935631E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.6745977E-05 (-0.7415407E-04)
number of electron 1204.0000361 magnetization
augmentation part 54.0291147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.1859 1.0247 1.0247 0.6834
free energy = -0.227932580333E+04 energy without entropy= -0.227934935452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1437277E-04 (-0.2362515E-04)
number of electron 1204.0000361 magnetization
augmentation part 54.0292636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.2842 1.1080 1.1080 0.7946 0.7946
free energy = -0.227932578896E+04 energy without entropy= -0.227934934383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1182132E-04 (-0.1614815E-05)
number of electron 1204.0000361 magnetization
augmentation part 54.0292975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.4430 1.6592 0.9657 0.9657 1.1170 0.7270
free energy = -0.227932577714E+04 energy without entropy= -0.227934933500E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9958560E-05 (-0.2141454E-05)
number of electron 1204.0000361 magnetization
augmentation part 54.0292975 magnetization
free energy = -0.227932576718E+04 energy without entropy= -0.227934932906E+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 -89.4972 2 -89.9681 3 -90.3029 4 -88.6677 5 -89.6297
6 -88.8992 7 -90.0178 8 -89.2578 9 -89.2525 10 -88.8300
11 -89.0598 12 -88.8620 13 -89.4070 14 -88.7224 15 -88.5920
16 -89.8749 17 -89.9195 18 -90.1436 19 -91.0108 20 -89.5992
21 -88.6522 22 -89.4825 23 -89.0042 24 -88.1900 25 -90.1210
26 -89.0539 27 -89.2973 28 -90.0586 29 -89.1068 30 -89.1663
31 -87.6590 32 -89.1415 33 -89.3382 34 -89.1629 35 -90.0127
36 -88.8451 37 -88.5519 38 -89.2853 39 -87.9921 40 -90.6654
41 -91.3785 42 -90.9601 43 -90.1230 44 -89.0066 45 -89.8621
46 -89.1916 47 -90.1166 48 -88.5472 49 -90.4979 50 -89.1427
51 -88.8821 52 -89.3167 53 -88.5531 54 -89.3652 55 -89.4647
56 -89.2584 57 -89.2478 58 -88.9747 59 -89.0377 60 -89.4098
61 -89.4634 62 -89.4786 63 -89.7161 64 -89.7848 65 -88.0751
66 -90.4226 67 -90.2034 68 -89.3009 69 -89.8234 70 -54.0401
71 -54.2533 72 -52.8398 73 -53.4141 74 -52.8541 75 -53.3211
76 -53.0836 77 -53.0659 78 -54.7548 79 -52.7293 80 -52.9669
81 -53.3618 82 -53.2313 83 -52.9023 84 -52.8359 85 -53.0940
86 -53.2008 87 -52.2409 88 -52.4751 89 -53.6685 90 -53.0850
91 -52.7999 92 -53.3876 93 -51.8994 94 -53.3749 95 -54.2012
96 -52.8662 97 -53.4147 98 -53.1049 99 -53.3606 100 -53.2733
101 -54.3889 102 -53.1333 103 -53.0952 104 -53.1431 105 -53.3693
106 -53.3425 107 -52.5658 108 -52.8827 109 -52.7174 110 -52.5354
111 -53.1311 112 -52.4182 113 -51.6049 114 -54.5358 115 -52.8300
116 -53.7434 117 -53.1786 118 -52.6499 119 -53.3438 120 -52.8714
121 -52.7974 122 -53.1596 123 -52.6511 124 -53.1217 125 -52.6280
126 -53.6048 127 -53.3899 128 -54.0512 129 -75.2963 130 -75.0366
131 -75.2942 132 -75.4229 133 -75.0665 134 -75.3726 135 -74.9134
136 -75.2327 137 -75.6993 138 -76.5105 139 -75.1767 140 -74.9370
141 -75.5600 142 -75.5592 143 -74.6221 144 -75.6817 145 -75.9717
146 -75.6610 147 -75.9716 148 -77.2811 149 -76.0901 150 -75.5401
151 -75.5206 152 -75.3283 153 -75.1234 154 -75.2104 155 -75.5491
156 -75.5391 157 -75.2801 158 -75.6308 159 -75.5708 160 -75.4301
161 -74.3717 162 -75.1576 163 -71.5114 164 -74.4145 165 -74.9888
166 -74.9866 167 -75.3374 168 -74.8471 169 -75.4027 170 -75.0248
171 -75.2491 172 -74.8904 173 -75.2546 174 -74.9293 175 -75.1516
176 -75.1338 177 -74.6640 178 -73.5245 179 -76.0674 180 -76.0060
181 -76.1068 182 -77.2587 183 -75.6508 184 -75.5336 185 -75.1930
186 -75.4061 187 -75.0854 188 -75.3796 189 -74.1838 190 -75.8365
191 -76.4973 192 -75.7078 193 -74.8875 194 -75.5003 195 -75.0260
196 -75.3997 197 -75.4749 198 -75.4219 199 -75.4956 200 -75.3605
201 -75.2693 202 -75.1207 203 -75.4767 204 -75.4055 205 -75.4277
206 -75.3533 207 -75.1592 208 -75.6267 209 -75.5999 210 -75.3918
211 -75.4312 212 -75.5175 213 -75.3703 214 -75.3288 215 -75.5311
216 -75.1721 217 -36.7724 218 -35.8223 219 -35.1534 220 -36.9876
221 -35.7606 222 -37.0796 223 -35.1591 224 -35.0525 225 -35.4553
226 -34.9216 227 -34.0031 228 -35.2869 229 -37.6467 230 -35.2321
231 -35.4283 232 -35.4190 233 -36.6508 234 -36.6446 235 -35.6103
236 -36.0098 237 -35.4157 238 -37.6550 239 -37.9826 240 -36.9175
241 -37.1669 242 -36.7117 243 -37.0846 244 -37.0167 245 -37.0255
246 -36.5798 247 -36.8094 248 -37.2214 249 -37.0857 250 -36.5734
251 -36.8887 252 -36.9137 253 -37.0908 254 -36.1778 255 -36.1311
256 -36.8749 257 -36.9980 258 -36.4512 259 -37.1441 260 -36.0970
261 -37.3343 262 -38.0713 263 -36.8585 264 -37.2418 265 -36.9824
266 -37.1058 267 -37.1587 268 -37.0073 269 -36.8489 270 -37.2142
271 -37.2990 272 -36.9500 273 -37.7336 274 -37.9397 275 -36.9638
276 -37.1807 277 -36.8242 278 -37.2285 279 -36.9523 280 -37.0508
281 -36.5016 282 -36.6148 283 -37.2379 284 -37.0843 285 -36.7438
286 -36.8069 287 -36.8308 288 -37.1114 289 -36.1552 290 -36.6155
291 -36.8923 292 -36.9997 293 -36.3607 294 -37.0699 295 -36.1296
296 -37.3973 297 -38.2231 298 -36.9054 299 -37.1113 300 -36.9186
301 -37.1166 302 -37.2702 303 -37.0071 304 -37.0084 305 -37.1709
306 -37.4114 307 -37.1657 308 -36.5665 309 -36.5461 310 -36.6546
311 -36.7781 312 -36.7214 313 -36.8029 314 -36.5933 315 -36.6089
316 -36.6552 317 -36.3286 318 -36.1923 319 -36.5104 320 -37.0552
321 -36.9549 322 -37.1394 323 -36.3388 324 -36.4447 325 -36.4109
326 -35.5522 327 -35.5441 328 -35.5304 329 -37.6993 330 -38.0756
331 -38.0364 332 -36.8550 333 -36.7105 334 -36.8261 335 -37.5658
336 -37.4348 337 -37.1825 338 -37.1330 339 -37.1268 340 -37.2966
341 -36.4926 342 -36.5772 343 -36.4490 344 -37.1538 345 -37.2085
346 -37.2409 347 -36.6571 348 -36.6777 349 -36.6323 350 -36.6883
351 -36.5997 352 -36.5460 353 -37.0023 354 -36.9489 355 -36.9182
356 -36.5406 357 -36.6335 358 -36.4888 359 -36.8475 360 -36.8691
361 -37.0070 362 -36.4335 363 -36.5253 364 -36.5069 365 -37.4018
366 -37.6050 367 -37.5350 368 -37.1330 369 -37.2006 370 -37.3148
371 -39.1900 372 -36.6966 373 -37.0079 374 -39.7504 375 -39.5630
376 -38.9436 377 -39.7511 378 -36.3270 379 -36.4781 380 -36.1812
E-fermi : 0.8151 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6496 2.00000
2 -21.2134 2.00000
3 -20.6527 2.00000
4 -20.5268 2.00000
5 -20.5021 2.00000
6 -20.4026 2.00000
7 -20.3425 2.00000
8 -20.2680 2.00000
9 -20.2445 2.00000
10 -20.2160 2.00000
11 -20.1904 2.00000
12 -20.1624 2.00000
13 -20.1448 2.00000
14 -20.1022 2.00000
15 -20.1014 2.00000
16 -20.0768 2.00000
17 -20.0219 2.00000
18 -19.9233 2.00000
19 -19.8769 2.00000
20 -19.8351 2.00000
21 -19.8051 2.00000
22 -19.7767 2.00000
23 -19.7391 2.00000
24 -19.7205 2.00000
25 -19.6978 2.00000
26 -19.6757 2.00000
27 -19.6629 2.00000
28 -19.6404 2.00000
29 -19.6241 2.00000
30 -19.6170 2.00000
31 -19.5838 2.00000
32 -19.5631 2.00000
33 -19.5128 2.00000
34 -19.4817 2.00000
35 -19.4695 2.00000
36 -19.4471 2.00000
37 -19.4222 2.00000
38 -19.4007 2.00000
39 -19.3529 2.00000
40 -19.3335 2.00000
41 -19.3101 2.00000
42 -19.3022 2.00000
43 -19.2857 2.00000
44 -19.2784 2.00000
45 -19.2349 2.00000
46 -19.2286 2.00000
47 -19.1968 2.00000
48 -19.1894 2.00000
49 -19.1825 2.00000
50 -19.1450 2.00000
51 -19.1321 2.00000
52 -19.1272 2.00000
53 -19.1066 2.00000
54 -19.0859 2.00000
55 -19.0664 2.00000
56 -19.0495 2.00000
57 -19.0334 2.00000
58 -19.0211 2.00000
59 -19.0104 2.00000
60 -18.9861 2.00000
61 -18.9695 2.00000
62 -18.9497 2.00000
63 -18.9472 2.00000
64 -18.9385 2.00000
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68 -18.8568 2.00000
69 -18.8492 2.00000
70 -18.8000 2.00000
71 -18.7916 2.00000
72 -18.7747 2.00000
73 -18.7703 2.00000
74 -18.7342 2.00000
75 -18.7050 2.00000
76 -18.6666 2.00000
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78 -18.6316 2.00000
79 -18.6168 2.00000
80 -18.5740 2.00000
81 -18.4935 2.00000
82 -18.3660 2.00000
83 -18.3355 2.00000
84 -18.2838 2.00000
85 -18.0530 2.00000
86 -17.9546 2.00000
87 -17.1794 2.00000
88 -15.1203 2.00000
89 -13.6157 2.00000
90 -13.5585 2.00000
91 -13.2305 2.00000
92 -13.0519 2.00000
93 -12.9492 2.00000
94 -12.8496 2.00000
95 -12.7710 2.00000
96 -12.7386 2.00000
97 -12.7300 2.00000
98 -12.6744 2.00000
99 -12.6246 2.00000
100 -12.5595 2.00000
101 -12.5244 2.00000
102 -12.4854 2.00000
103 -12.4627 2.00000
104 -12.4260 2.00000
105 -12.4018 2.00000
106 -12.3752 2.00000
107 -12.3436 2.00000
108 -12.3154 2.00000
109 -12.2932 2.00000
110 -12.2749 2.00000
111 -12.2314 2.00000
112 -12.2251 2.00000
113 -12.1975 2.00000
114 -12.1465 2.00000
115 -12.1401 2.00000
116 -12.1090 2.00000
117 -12.1025 2.00000
118 -12.0663 2.00000
119 -12.0508 2.00000
120 -11.9985 2.00000
121 -11.9823 2.00000
122 -11.9448 2.00000
123 -11.9207 2.00000
124 -11.9124 2.00000
125 -11.8855 2.00000
126 -11.8694 2.00000
127 -11.8423 2.00000
128 -11.8295 2.00000
129 -11.8233 2.00000
130 -11.7902 2.00000
131 -11.7592 2.00000
132 -11.7342 2.00000
133 -11.7232 2.00000
134 -11.6804 2.00000
135 -11.6278 2.00000
136 -11.6038 2.00000
137 -11.5987 2.00000
138 -11.5812 2.00000
139 -11.5337 2.00000
140 -11.5124 2.00000
141 -11.4396 2.00000
142 -11.4125 2.00000
143 -11.3948 2.00000
144 -11.3200 2.00000
145 -11.1665 2.00000
146 -11.0540 2.00000
147 -11.0413 2.00000
148 -10.6339 2.00000
149 -10.4888 2.00000
150 -10.3856 2.00000
151 -10.1460 2.00000
152 -10.0997 2.00000
153 -10.0608 2.00000
154 -9.8836 2.00000
155 -9.8334 2.00000
156 -9.8179 2.00000
157 -9.7779 2.00000
158 -9.6492 2.00000
159 -9.5958 2.00000
160 -9.4849 2.00000
161 -9.4739 2.00000
162 -9.3993 2.00000
163 -9.3745 2.00000
164 -9.3340 2.00000
165 -9.3005 2.00000
166 -9.1973 2.00000
167 -9.1785 2.00000
168 -9.1604 2.00000
169 -9.0754 2.00000
170 -8.9854 2.00000
171 -8.9686 2.00000
172 -8.9191 2.00000
173 -8.8807 2.00000
174 -8.8321 2.00000
175 -8.8004 2.00000
176 -8.7301 2.00000
177 -8.6931 2.00000
178 -8.6466 2.00000
179 -8.5837 2.00000
180 -8.4467 2.00000
181 -8.3988 2.00000
182 -8.3255 2.00000
183 -8.2755 2.00000
184 -8.2150 2.00000
185 -8.1849 2.00000
186 -8.1685 2.00000
187 -8.0931 2.00000
188 -8.0792 2.00000
189 -8.0299 2.00000
190 -7.9777 2.00000
191 -7.9561 2.00000
192 -7.9129 2.00000
193 -7.8395 2.00000
194 -7.7792 2.00000
195 -7.7364 2.00000
196 -7.6973 2.00000
197 -7.6596 2.00000
198 -7.6285 2.00000
199 -7.5883 2.00000
200 -7.5662 2.00000
201 -7.5378 2.00000
202 -7.5124 2.00000
203 -7.4774 2.00000
204 -7.4300 2.00000
205 -7.4054 2.00000
206 -7.3348 2.00000
207 -7.3328 2.00000
208 -7.2867 2.00000
209 -7.2657 2.00000
210 -7.2415 2.00000
211 -7.2027 2.00000
212 -7.1807 2.00000
213 -7.1364 2.00000
214 -7.1165 2.00000
215 -7.0822 2.00000
216 -7.0464 2.00000
217 -7.0193 2.00000
218 -6.9857 2.00000
219 -6.9573 2.00000
220 -6.9229 2.00000
221 -6.8826 2.00000
222 -6.8095 2.00000
223 -6.7808 2.00000
224 -6.7462 2.00000
225 -6.7035 2.00000
226 -6.6910 2.00000
227 -6.6814 2.00000
228 -6.6632 2.00000
229 -6.6449 2.00000
230 -6.6028 2.00000
231 -6.5852 2.00000
232 -6.5289 2.00000
233 -6.5006 2.00000
234 -6.4791 2.00000
235 -6.3938 2.00000
236 -6.3591 2.00000
237 -6.3234 2.00000
238 -6.2992 2.00000
239 -6.2210 2.00000
240 -6.1696 2.00000
241 -6.1565 2.00000
242 -6.1236 2.00000
243 -6.0961 2.00000
244 -6.0676 2.00000
245 -6.0402 2.00000
246 -6.0288 2.00000
247 -6.0080 2.00000
248 -5.9971 2.00000
249 -5.9558 2.00000
250 -5.9030 2.00000
251 -5.8838 2.00000
252 -5.8499 2.00000
253 -5.8254 2.00000
254 -5.7831 2.00000
255 -5.7727 2.00000
256 -5.7525 2.00000
257 -5.7425 2.00000
258 -5.7294 2.00000
259 -5.7139 2.00000
260 -5.7054 2.00000
261 -5.6883 2.00000
262 -5.6566 2.00000
263 -5.6392 2.00000
264 -5.6193 2.00000
265 -5.6016 2.00000
266 -5.5770 2.00000
267 -5.5689 2.00000
268 -5.5410 2.00000
269 -5.5235 2.00000
270 -5.5167 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5188.62201 -8310.15689 -4974.21322 594.02169 -1728.12468 949.31052
Hartree 13018.55731 10476.20847 12495.46718 399.09867 -1730.16807 457.78526
E(xc) -4966.79958 -4968.45900 -4965.53811 1.34280 0.59552 1.38593
Local -22783.30877-17164.49549-22395.27017 -962.96929 3510.91634 -1332.25500
n-local -577.81512 -581.21968 -541.85630 -14.34421 -3.85284 6.81344
augment 254.66274 256.66116 245.86414 1.03179 -2.26230 -5.07145
Kinetic 19037.04117 19120.80567 18898.37169 -8.06682 -37.21562 -104.83405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.6473781 -161.0188653 -227.5379165 10.1146378 9.8883486 -26.8653456
in kB -62.4610217 -51.1443526 -72.2727701 3.2127080 3.1408319 -8.5332281
external PRESSURE = -61.9593815 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.102E+02 -.532E+02 0.197E+02 -.106E+02 0.581E+02 -.221E+02 0.415E+00 -.490E+01 0.232E+01 0.721E-03 -.379E-03 -.493E-04
0.344E+02 0.183E+02 0.170E+02 -.386E+02 -.212E+02 -.185E+02 0.424E+01 0.292E+01 0.151E+01 0.644E-03 -.240E-03 0.117E-03
0.233E+02 -.578E+02 -.645E+02 -.218E+02 0.622E+02 0.708E+02 -.146E+01 -.446E+01 -.636E+01 0.338E-03 -.448E-03 -.548E-04
0.791E+01 0.237E+02 -.407E+02 -.117E+02 -.271E+02 0.431E+02 0.378E+01 0.333E+01 -.239E+01 -.318E-03 -.114E-03 0.802E-03
-.337E+02 -.596E+02 -.103E+02 0.372E+02 0.639E+02 0.912E+01 -.342E+01 -.429E+01 0.114E+01 0.112E-03 0.215E-03 0.197E-03
-.220E+02 -.232E+01 0.910E+02 0.208E+02 0.498E+01 -.988E+02 0.118E+01 -.265E+01 0.778E+01 0.913E-04 0.233E-03 0.413E-03
0.195E+01 0.103E+03 0.407E+02 -.207E+01 -.110E+03 -.440E+02 0.122E+00 0.760E+01 0.335E+01 0.581E-03 -.103E-02 -.182E-03
-.291E+02 0.485E+02 0.638E+02 0.317E+02 -.526E+02 -.705E+02 -.260E+01 0.410E+01 0.671E+01 0.631E-03 0.748E-04 -.822E-03
-.574E+02 0.480E+02 0.107E+02 0.637E+02 -.525E+02 -.133E+02 -.623E+01 0.443E+01 0.259E+01 0.237E-03 -.246E-03 -.346E-03
0.371E+02 -.318E+02 0.122E+02 -.409E+02 0.359E+02 -.119E+02 0.388E+01 -.414E+01 -.377E+00 0.475E-03 -.656E-03 -.664E-03
-.206E+02 -.283E+01 0.601E+02 0.237E+02 0.373E+01 -.646E+02 -.310E+01 -.878E+00 0.447E+01 -.551E-04 -.265E-03 -.271E-03
0.187E+02 0.429E+02 0.101E+02 -.215E+02 -.479E+02 -.111E+02 0.281E+01 0.498E+01 0.104E+01 0.420E-03 0.346E-03 -.549E-03
-----------------------------------------------------------------------------------------------
-.169E+02 0.143E+02 0.260E+02 -.187E-11 0.168E-11 0.160E-12 0.169E+02 -.143E+02 -.259E+02 0.360E-01 0.426E-02 -.530E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68136 1.47709 17.06831 0.004684 0.001170 0.012050
4.50782 1.46268 6.59293 -0.014884 0.005807 0.018407
16.86320 4.67972 0.68751 0.026899 -0.012853 0.004071
5.32565 4.10980 5.05525 -0.020535 0.010937 0.011115
1.69542 1.80822 9.00567 0.003551 0.002739 -0.000474
4.81600 1.78532 13.45794 0.002650 0.010095 -0.013200
1.62714 4.66222 10.61223 -0.000712 -0.005531 0.002386
4.61432 4.60382 11.99254 0.002097 0.006792 0.000506
0.28433 7.88332 17.00591 0.000465 0.011847 -0.006013
4.32841 7.11858 6.15010 -0.004334 -0.001204 0.001932
1.13892 10.22956 2.23114 0.010454 -0.006969 0.008852
4.18494 9.47751 3.76174 -0.008303 -0.004429 0.018005
1.46256 6.43967 7.93817 -0.015571 -0.006369 -0.003056
4.93899 6.82535 14.42597 0.006069 -0.018177 0.004550
5.05910 9.96656 13.86011 -0.008051 0.002157 -0.007656
1.35011 13.24752 0.05056 0.000824 -0.012027 -0.000448
4.45763 13.76673 7.05476 -0.011749 0.015019 0.002707
1.65073 15.87834 2.19529 -0.004692 0.008081 0.003610
4.09524 15.97312 4.65191 -0.002872 0.006018 0.003445
1.44047 14.59032 7.97912 0.006695 0.004836 -0.001294
4.40110 13.01288 14.78810 -0.008789 0.006758 -0.006920
1.56968 16.17934 10.72574 0.014488 0.006925 -0.004282
4.60844 15.85372 12.37576 0.000494 0.005178 -0.003268
6.90187 2.08597 15.69575 -0.002780 0.004541 0.002048
9.97892 1.57014 6.54086 -0.007893 0.002895 0.003147
7.04858 5.21443 2.94514 0.000788 -0.015429 -0.000086
9.73531 4.03332 4.28015 -0.026516 -0.009469 -0.006654
7.26733 1.43591 8.43255 -0.007598 0.006725 0.002879
9.87571 2.01296 14.62100 0.006965 0.037339 -0.030673
7.51056 4.31718 9.99634 0.017251 0.004340 0.036611
9.79569 4.34656 12.43710 -0.022104 0.031127 0.033672
7.20611 6.98038 0.32937 0.018855 -0.016188 -0.016953
9.96661 7.32255 5.65870 0.012233 -0.009598 0.015784
6.96233 9.86807 2.01651 -0.001460 -0.045343 0.020545
9.71506 10.14462 3.88847 0.005916 -0.003459 0.011971
7.63199 6.83360 7.90077 -0.018932 -0.009536 0.008314
7.61282 11.15563 11.31746 0.009218 0.009290 -0.017049
10.24229 11.34748 12.86349 0.006622 -0.024940 0.005196
7.15794 12.17289 16.60648 -0.012827 -0.000265 -0.004387
10.21288 13.22083 6.58888 0.008410 0.006236 -0.001823
7.07933 15.94954 3.33379 -0.005277 0.001220 0.017529
9.95243 15.95781 4.69943 -0.001451 0.009252 0.002251
7.43817 13.62517 8.61788 0.007175 0.026822 -0.001455
10.19615 13.76203 14.77381 0.042910 0.039571 -0.029579
7.31889 16.12146 10.60364 -0.003558 0.018963 0.007925
9.54595 16.47796 13.01571 0.004570 0.015794 -0.010870
12.33675 1.11997 16.71743 -0.005572 -0.003153 -0.019717
15.96532 1.27472 7.52913 -0.001249 0.018397 0.003565
14.06262 3.21888 1.49111 0.007250 0.002373 0.005755
15.37593 2.95267 4.65615 0.003963 -0.006331 -0.003301
12.91107 1.76498 8.96291 -0.008368 0.011532 0.007585
15.45833 0.11037 15.57575 -0.005963 0.000952 -0.006513
13.01795 3.83202 11.43475 -0.039916 0.019211 0.011159
15.88928 4.97673 12.26828 -0.001008 0.005563 0.003745
13.24679 7.99144 16.96711 0.003452 -0.030353 -0.012570
16.98365 5.47655 5.58112 0.013230 0.003121 -0.011241
12.10870 10.52480 1.53840 0.005056 -0.012097 -0.013345
16.77344 10.26633 5.16417 0.009069 0.020604 0.009428
15.27494 8.13222 14.39370 -0.000283 0.000082 -0.004403
12.33218 12.11166 11.09738 0.006281 0.003653 0.021013
14.90014 11.23221 12.94143 0.002353 -0.005178 -0.008201
12.59527 13.54190 16.82946 0.018972 0.010199 0.005704
16.00344 13.03556 6.79983 -0.012810 -0.004255 -0.011698
11.91287 16.22979 2.01662 0.007971 -0.013503 -0.010302
14.32559 13.38151 4.30964 -0.010191 0.001064 -0.004924
13.14434 13.22380 8.48967 0.014318 0.005218 -0.011754
15.63052 13.24399 15.27703 -0.003427 -0.005176 0.003546
13.60229 15.73878 10.68068 -0.001011 0.024136 -0.005110
16.14692 15.90959 12.73813 0.005090 -0.003945 -0.001087
1.36880 0.56323 1.55375 0.011232 -0.000635 -0.007899
0.89607 3.41344 0.01739 0.004357 0.015656 0.008928
4.02455 5.41847 5.37730 0.001527 -0.013984 0.009698
3.21981 2.13507 7.87213 0.013516 -0.002282 0.009448
5.80983 5.00483 10.58576 0.007516 0.000715 -0.005636
17.02788 9.07297 1.25682 0.002150 -0.023503 0.004266
2.75946 9.20844 2.49852 -0.018320 0.004371 -0.000105
2.81333 7.55859 7.26699 0.016554 0.007422 0.003602
17.12402 8.34579 9.18142 0.037288 -0.006546 -0.018912
3.96718 11.54723 13.55770 0.004571 -0.021160 -0.000158
6.42759 10.10926 12.44599 -0.011022 0.008642 -0.009760
16.93234 8.46211 15.28123 0.004517 0.011200 0.012415
1.42213 12.02673 1.55387 0.011431 -0.000310 -0.002196
4.78419 14.79763 14.00054 0.007596 -0.001241 0.004730
3.10897 15.32976 11.36918 -0.017389 -0.006511 0.003331
3.01700 12.97332 16.24669 0.010036 -0.004074 -0.000533
10.47429 5.73551 4.72154 0.000187 0.012549 -0.007451
11.51630 4.92648 11.72953 0.040027 -0.015598 -0.004129
8.56467 2.89817 15.59651 0.020794 -0.017777 0.014404
10.13253 11.43690 5.56844 -0.014096 -0.008239 0.002709
5.80566 7.26033 7.40013 -0.005907 0.000060 0.003190
6.49168 6.73193 15.63888 0.006873 0.014021 -0.000493
6.86981 12.24829 9.86625 0.001693 -0.018287 -0.004686
8.79144 12.86087 15.55130 -0.005282 -0.003282 -0.010803
15.84983 1.40160 5.61640 -0.033602 -0.004489 -0.004637
15.29027 2.50664 2.73970 -0.009350 0.008334 0.000053
14.67073 2.28505 8.42494 0.015234 -0.004597 -0.005177
11.65476 1.98523 7.42457 -0.002315 0.000907 -0.002298
12.71638 0.09671 9.91358 -0.000768 -0.023078 -0.001057
15.39365 6.29872 13.67418 -0.005578 -0.000853 -0.006375
13.58371 0.33731 15.54851 -0.007378 -0.019086 0.002675
11.75069 6.96285 7.69205 -0.023807 0.004156 0.030307
14.66610 9.36337 13.06347 -0.009315 -0.006642 0.001690
11.76440 11.90710 0.26473 -0.007700 -0.025745 -0.006401
15.56277 14.23436 5.45613 0.020304 -0.014294 -0.006611
12.61080 14.61622 1.28250 0.002563 0.002146 0.004090
16.36965 14.34377 13.83280 0.005383 0.014137 0.007023
6.80373 4.14821 6.15353 0.001039 0.043501 -0.005808
3.47768 2.10759 14.69286 0.004619 -0.000377 -0.006007
3.42641 6.39202 15.41933 -0.007688 0.001815 0.000387
4.70606 9.79026 15.72465 -0.010894 0.023006 -0.004930
1.35189 15.81197 6.58176 0.040539 0.013155 0.021381
7.08192 6.80913 3.86129 0.037312 -0.003254 0.000345
7.63252 10.46454 15.86984 -0.030087 -0.011550 0.011488
7.38059 15.83230 1.55092 0.022664 -0.019400 0.000565
15.53606 16.68476 8.07383 -0.030842 0.019276 0.006874
13.06909 4.71609 1.85773 0.020116 -0.002500 0.025043
15.87515 15.96166 16.82830 -0.032967 -0.019723 -0.009266
13.35209 2.56885 12.76981 -0.040493 -0.005394 0.001224
0.54657 6.58881 4.23942 -0.000734 0.031503 0.021779
15.17708 9.35911 4.88028 0.001735 -0.004062 0.012834
11.02570 13.44576 10.78209 0.021431 -0.006460 -0.017364
15.20895 12.98151 2.70660 -0.022262 0.025836 -0.014904
12.81932 15.23560 12.30100 -0.024534 0.012888 0.004606
4.39732 11.94686 6.75068 -0.026422 0.008140 0.003490
8.12585 8.18745 9.06331 -0.002776 0.007228 0.002444
13.21753 16.99202 3.11125 0.005009 -0.010627 -0.004115
13.75185 3.74238 5.12468 -0.007216 -0.030347 -0.009003
11.39652 6.87669 15.36202 -0.008269 -0.047162 -0.024255
4.66727 2.61289 5.41773 -0.017074 -0.011056 -0.001995
5.77445 4.25861 3.44909 -0.014256 -0.019967 -0.002185
0.36045 1.70272 8.04655 -0.003460 0.006396 -0.000405
1.81935 0.51643 10.02793 0.001044 -0.011431 0.012851
4.77332 3.00394 12.35651 -0.009467 -0.005825 0.011060
1.52704 3.13926 9.99167 -0.003793 0.011397 0.009838
4.97422 5.60545 13.25839 -0.000970 0.004629 0.005254
2.98136 4.80229 11.55292 -0.003075 -0.003027 -0.002885
16.33296 1.35511 16.31387 0.007453 0.009423 -0.001638
16.80850 6.22135 0.10108 -0.012134 -0.016962 0.001517
4.30931 8.25890 4.90518 0.002469 0.011728 -0.009858
5.61405 9.67709 2.97716 0.015630 -0.003151 -0.009635
0.95172 5.35091 6.79663 -0.018419 0.014618 0.017443
1.86298 5.68575 9.33485 -0.005742 0.008396 0.004414
4.77900 8.27685 13.59086 -0.000220 0.008786 0.006973
0.08221 7.35131 8.19879 -0.009613 -0.012345 0.015684
4.25759 14.64955 5.62023 -0.002530 -0.010285 0.007622
1.62646 14.74784 0.95481 0.004885 0.002926 -0.011156
4.09260 0.12755 5.64749 0.000811 -0.030428 -0.013613
5.59335 16.04659 3.85155 0.017898 0.011519 -0.005739
2.98246 15.90269 3.38459 0.003421 -0.003090 -0.003703
3.06462 14.08919 7.95866 0.006266 0.001537 -0.018998
0.21299 13.47406 7.69799 -0.017562 -0.016821 0.000452
1.09432 15.18178 9.47477 0.005840 -0.006056 -0.001488
4.58476 0.31185 12.77242 -0.002520 -0.002658 0.001758
5.89811 15.70993 11.31303 -0.003528 -0.008172 0.003081
16.99321 13.12032 16.34807 0.000357 0.005412 -0.000477
9.66606 2.86245 5.50544 -0.001878 -0.000345 -0.009264
8.38624 4.27127 3.34263 -0.008523 0.018529 0.001831
8.64453 1.32297 7.49326 -0.001265 0.000292 -0.001875
5.93984 1.22126 7.42748 -0.013162 -0.006468 -0.000772
7.25346 0.28695 9.61134 -0.001162 -0.011134 -0.001173
10.18453 2.84114 13.23105 -0.005123 -0.020971 0.038131
7.21745 2.88449 9.17948 -0.004243 -0.017935 -0.009662
9.17201 5.36217 13.46400 0.025817 -0.035450 -0.026851
8.74200 4.08682 11.06115 -0.039987 0.004335 -0.037308
6.28275 1.77996 14.19392 -0.009651 0.012575 0.001043
6.86504 5.66243 1.34954 -0.004772 -0.007525 0.010214
9.82689 8.66807 4.68078 -0.000237 0.005377 -0.001561
7.01466 8.40504 1.17115 0.006035 0.017463 0.006589
10.89489 10.31067 2.69531 0.002404 0.002790 -0.003886
8.26417 10.07851 3.09542 -0.005564 0.006947 -0.004835
8.64918 6.95726 6.58543 0.006981 0.002522 -0.015155
7.86682 5.42089 8.76694 -0.000617 0.023898 -0.013874
10.11464 10.02656 13.82931 -0.019942 0.021805 0.006332
10.84075 12.60010 13.72900 -0.004765 0.034874 0.024135
11.31646 10.92685 11.66117 -0.029514 0.008417 0.004564
8.79458 11.85255 12.25638 0.011659 0.003031 0.000433
8.83625 6.90372 0.05744 -0.011025 0.032733 0.029749
6.84978 11.17764 1.08690 0.010209 0.021282 -0.023384
10.24999 14.59094 5.57330 -0.001441 0.003588 -0.001717
10.20336 0.18280 5.57442 -0.001550 -0.008686 -0.005345
10.65840 16.00249 3.18671 -0.009930 -0.008980 0.003891
8.27966 15.90785 4.36820 -0.017103 -0.019351 -0.011817
8.80712 13.35279 7.58845 -0.004694 -0.001473 -0.001336
5.99451 14.01335 7.74557 0.021198 0.004423 0.006121
9.75926 15.06986 13.84024 0.013287 -0.046098 0.023685
7.79911 14.90938 9.58569 0.003779 -0.001830 -0.012724
9.35940 0.50167 14.14642 -0.006364 -0.027961 0.003333
8.38003 16.34742 11.84453 0.004717 -0.002958 0.003701
5.77534 12.64494 15.63541 0.045656 -0.009828 0.018758
11.64880 0.15785 0.75857 -0.008331 -0.031229 0.005095
13.23154 2.25128 0.49171 0.014016 0.013429 -0.000388
16.60858 4.04076 4.87212 -0.006437 -0.005826 -0.004387
12.63495 3.00921 10.03604 0.003101 -0.019286 -0.019271
0.20029 5.10826 11.38962 0.024261 -0.005978 -0.008047
14.51986 4.69388 11.34334 0.031995 0.019856 -0.008358
11.18324 1.77339 15.72855 0.010077 -0.009290 0.005702
14.27006 7.41870 0.97693 -0.034550 0.036833 0.011026
12.44563 9.22715 0.54354 0.009080 0.018924 0.016797
16.41775 11.63806 6.02836 -0.003818 0.004739 -0.012863
0.39918 10.55812 3.71527 0.010174 -0.002023 0.005319
15.60060 6.09416 6.23473 0.005071 0.020708 0.037566
11.21034 7.77145 6.64956 0.009588 0.011805 -0.018767
15.25991 11.84849 14.44563 -0.017287 -0.011485 0.007578
16.25413 11.51493 12.01653 0.005580 0.014359 0.010765
13.64198 12.01149 12.14819 0.004094 0.005208 -0.008823
14.11246 8.31968 15.60030 0.005855 0.006739 0.011088
12.19240 6.80286 16.55564 0.010740 0.018656 0.040591
14.55950 12.90536 7.66214 -0.014684 0.001041 0.004249
11.71431 13.31067 7.50215 0.000951 -0.001687 -0.000616
12.94763 11.95749 9.54928 -0.023028 0.004861 0.007388
13.49734 14.57481 9.42623 0.005170 0.004162 -0.007146
15.84813 17.04546 13.95514 -0.001392 -0.013035 0.000625
0.45205 16.23720 11.96219 0.014608 -0.000672 0.002016
15.13033 15.96831 11.39956 0.012325 0.005304 0.002026
14.18154 13.48383 16.15561 -0.012060 -0.008206 -0.004527
11.53484 14.15908 15.70949 -0.000983 0.003060 -0.006946
16.91730 4.76108 2.16640 0.003377 0.000163 0.000922
1.64480 0.97271 16.06787 -0.010897 0.008272 0.008832
3.91635 10.73119 4.49663 0.011610 -0.006163 0.001738
0.20059 8.00238 10.18799 -0.007390 0.002459 0.004392
1.74049 7.62846 17.04381 -0.007692 0.017800 0.004453
16.09260 8.72637 9.16710 0.004604 -0.031842 -0.004873
6.99357 0.78892 16.44519 -0.015209 -0.004683 0.000767
5.93699 2.95379 16.45032 0.016268 -0.017354 -0.006206
10.71561 3.40091 3.34409 -0.020684 0.011213 0.005606
8.33607 10.09062 10.58213 -0.016381 0.028979 -0.004731
7.02275 13.34274 0.42136 0.012209 -0.004727 -0.009798
10.75943 16.83563 12.26675 0.010946 0.008520 -0.000613
15.37284 4.09027 0.47077 -0.012328 -0.015257 -0.000985
16.11701 3.76760 13.11362 -0.009334 0.006364 0.000816
0.58670 9.55087 6.01639 -0.012732 0.021508 -0.004353
13.32290 10.72888 2.37022 0.001405 0.010399 -0.003553
12.14249 7.62910 8.47507 0.013701 0.001070 -0.006958
12.58218 6.34229 7.31445 -0.007252 0.010422 -0.010767
13.13725 14.26616 4.11957 0.024779 -0.022046 -0.001865
0.52325 15.53481 3.10244 -0.013617 -0.018233 0.004367
13.78263 12.13142 4.91296 -0.018076 -0.014638 0.007249
0.91397 1.01187 2.45893 0.002833 -0.008170 0.006650
1.86406 3.63919 0.50416 0.003735 0.022708 0.004232
3.25599 4.95664 6.01920 0.002118 -0.016217 -0.007064
2.80256 2.99351 7.30635 0.017905 -0.001843 -0.008178
5.99403 6.08905 10.70553 0.023795 0.002938 -0.005419
16.22204 9.73957 0.90055 0.004724 -0.010822 -0.002693
2.40245 8.16906 2.62312 -0.021605 0.002313 0.001247
2.22951 8.28928 6.67407 0.011505 -0.001555 -0.002998
2.89300 11.34455 13.72157 0.001958 -0.019666 -0.002178
5.79553 9.60107 11.68150 -0.006563 -0.010867 0.002968
0.58780 8.17900 14.59716 -0.003721 0.011620 -0.000132
0.82715 12.58775 2.29757 0.005847 -0.007631 0.004521
5.85862 14.87312 14.26107 -0.005560 0.028458 0.000795
2.68595 14.45834 11.90454 -0.019481 -0.006058 -0.009103
3.07687 11.87438 16.39579 -0.026171 -0.008634 0.002270
10.74097 6.07516 3.69947 0.005331 0.008287 0.003366
11.30985 5.46173 10.78460 0.017746 -0.008482 -0.002478
8.46276 3.88330 15.09283 0.026578 0.009558 -0.010405
11.18247 11.09776 5.67681 0.002009 0.017935 0.002824
5.85562 8.36516 7.51125 0.025139 0.001657 0.004720
6.81285 5.67844 15.49469 -0.017642 -0.005555 -0.006386
6.40968 11.44604 9.25412 -0.012980 -0.006020 0.002075
9.37222 11.92554 15.66510 -0.017165 0.014620 -0.001182
16.81988 1.05213 5.21567 -0.005025 0.025280 -0.006134
15.21838 1.41220 2.67561 -0.027120 0.004546 -0.006286
14.57585 3.31218 8.03417 0.023412 -0.006242 -0.003701
12.34436 1.78126 6.58017 -0.002027 0.008654 0.002032
11.93199 16.69455 9.30278 -0.004744 -0.012841 0.003553
15.90991 5.79534 14.51865 -0.005661 0.011299 0.005886
13.36973 0.87464 14.60862 0.015652 0.000321 -0.005146
13.57451 9.17941 13.06649 -0.004629 -0.025397 0.003066
11.56311 11.33101 16.49201 -0.013261 -0.005740 -0.000725
15.12311 15.14964 5.87308 0.016054 -0.005359 0.005677
12.37702 13.85916 2.05219 -0.013981 -0.000938 -0.004434
16.66752 13.52058 13.15533 -0.011834 0.006812 -0.003509
2.37543 1.03510 1.51308 0.002231 0.015102 -0.001909
1.04494 3.64290 16.09473 -0.002474 0.004841 0.003339
3.51777 5.61425 4.41673 0.006928 -0.017350 -0.002716
3.92694 2.60395 8.58666 0.009005 0.010248 -0.005072
5.22416 4.92743 9.64896 -0.002090 -0.010042 -0.003994
16.55197 8.49162 2.06748 -0.004667 -0.008412 -0.007077
3.25343 9.20868 1.50661 0.002485 0.010713 -0.001002
3.19541 8.14292 8.12394 0.013656 0.009814 -0.004448
4.06087 11.90675 12.51933 0.010417 -0.000050 0.001189
7.15522 9.31203 12.70304 -0.014186 0.012262 0.003654
17.02361 9.56268 15.35965 0.020559 0.002283 0.005662
2.46763 12.21882 1.87367 -0.001741 0.025985 -0.003128
4.29163 15.46729 14.73632 0.002207 -0.004629 0.002331
3.55466 14.89465 10.45591 -0.011860 0.005805 -0.008744
3.66386 13.35169 17.06680 0.005324 0.004357 -0.001810
11.45209 5.48835 5.17942 0.001542 0.020626 0.004721
11.78372 5.71465 12.45659 0.017884 -0.000981 -0.004408
8.90216 3.07606 16.63125 0.008837 0.006837 -0.001145
9.59643 10.83428 6.32696 -0.004003 -0.009581 -0.004475
5.27597 6.95927 8.32852 -0.009305 -0.010244 0.003342
7.28048 7.28550 15.09186 0.008871 0.005429 0.001417
6.00270 12.80440 10.27890 0.007052 -0.013826 0.003658
8.25944 12.67994 14.58957 0.001230 -0.007148 0.014331
15.12386 0.61463 5.33700 -0.010078 -0.010230 0.001297
16.30803 2.73613 2.37749 -0.005680 0.018221 0.005271
15.11875 2.42891 9.42907 0.005685 0.006291 -0.005244
11.59193 3.09297 7.43427 0.024154 -0.000580 0.000910
12.11641 0.45322 10.77509 0.003396 -0.012423 0.007288
14.34551 5.94046 13.76570 -0.001838 -0.018192 -0.007312
13.17866 16.45792 15.35287 -0.020612 0.000096 -0.001889
15.01726 8.98518 12.08624 -0.007257 0.003803 -0.006448
10.78360 12.35196 0.53316 0.002953 -0.023364 0.006419
16.44255 14.51657 4.85882 0.001552 0.018810 0.002427
13.68471 14.81201 1.45865 0.008501 0.025693 0.006793
0.17937 14.69927 14.29086 0.004881 0.021062 -0.003409
6.48483 4.17925 7.20115 0.002173 -0.009383 -0.000247
7.37654 3.22418 6.01700 -0.012429 -0.001156 -0.000448
7.48622 4.98640 5.98680 0.008906 0.000647 0.003914
3.57268 3.12043 15.11074 0.018306 -0.006208 -0.001679
2.48807 2.01858 14.22216 0.005161 -0.016621 0.006895
3.53356 1.38959 15.52105 -0.010297 0.001515 0.001562
3.33124 7.04106 16.29648 0.008492 0.000087 -0.001742
2.50070 6.44425 14.82787 -0.001887 -0.013232 -0.002707
3.55380 5.35992 15.78294 -0.024822 0.000771 0.002728
5.14683 8.89994 16.18664 -0.008779 0.003291 -0.000063
4.89840 10.64981 16.36804 0.011154 -0.006949 -0.005181
3.61103 9.62736 15.68212 0.000539 -0.019481 0.002794
0.35393 16.21369 6.39568 0.002173 -0.017195 0.001168
2.03390 16.65235 6.75012 0.005305 0.004139 -0.005492
1.66614 15.28947 5.66521 -0.010339 0.003487 0.001121
6.21793 7.40644 3.55531 -0.001130 -0.014617 -0.004869
7.07000 6.71911 4.94942 -0.002932 -0.001305 -0.001290
7.97286 7.38654 3.58065 -0.000793 0.012688 0.004440
6.94803 9.66756 16.14893 -0.002384 -0.008945 -0.002149
7.75112 10.48822 14.77950 0.001734 -0.000274 0.003528
8.61329 10.17575 16.28057 -0.007650 0.023403 -0.001738
7.20242 14.77417 1.21081 -0.016224 0.008073 0.004551
6.68965 16.48144 0.99476 0.001044 -0.001042 -0.006880
8.42182 16.09455 1.32239 -0.007057 0.016243 0.000868
16.15092 15.87733 7.67904 -0.003152 0.007757 -0.004427
15.64483 16.65437 9.16815 0.003248 -0.000245 -0.002285
14.48552 16.46052 7.83850 0.001262 -0.025152 0.001629
12.23371 4.37931 2.49464 -0.002874 -0.015170 -0.002875
13.62753 5.50011 2.38297 0.006582 -0.001434 -0.006450
12.64098 5.14407 0.93801 0.010334 -0.014208 -0.005332
16.93489 15.68416 16.79298 0.000556 0.017874 -0.002590
15.26550 15.05893 16.85331 -0.001557 0.004521 0.002581
15.70878 16.46880 0.64434 0.011488 -0.002284 0.000837
14.27554 2.00270 12.57801 -0.004845 0.014258 -0.004788
13.44777 3.05921 13.75083 0.010511 -0.001548 -0.002573
12.49830 1.88094 12.82497 0.001330 -0.011615 0.001876
0.92223 7.53724 4.64738 0.017502 0.005705 -0.008253
1.37917 6.07686 3.73600 -0.002411 0.012375 -0.003941
16.92960 6.78055 3.48826 0.004970 -0.012657 -0.003538
14.55620 9.87324 4.13191 0.005602 -0.007091 -0.004811
15.35037 8.33085 4.53567 -0.022766 -0.005528 -0.004077
14.59789 9.30417 5.81431 -0.003997 -0.010832 -0.002340
11.32710 14.35036 10.25369 0.007924 -0.004291 0.005166
10.36451 12.89012 10.09559 -0.004673 -0.012662 0.002595
10.41484 13.73252 11.64053 0.009463 -0.011542 -0.005610
15.66506 13.88072 2.26679 0.014579 -0.000858 0.003578
16.01596 12.27138 2.93383 -0.004185 0.006150 0.003655
14.56534 12.51570 1.95173 -0.001558 -0.007394 0.006663
13.38002 14.38363 12.71096 -0.011280 0.002599 0.005783
12.99201 16.09587 12.96655 0.020470 0.002204 -0.001463
11.76246 15.00230 12.34402 0.000492 -0.011962 0.004407
3.44453 11.64619 6.29861 -0.000877 -0.019238 -0.000845
5.21726 11.58972 6.11453 -0.003015 0.021081 -0.000772
4.47738 11.44845 7.72973 -0.008258 -0.003255 -0.002744
9.15587 8.03833 9.41900 0.003262 0.020500 0.006404
8.07154 9.17296 8.57980 0.017082 0.002406 0.003527
7.47485 8.20641 9.94837 0.000809 -0.010394 0.001256
13.31877 16.41029 4.03720 -0.008988 0.003550 -0.004047
14.19496 16.99028 2.61175 -0.001040 0.017683 -0.002192
12.98231 0.87129 3.37975 0.021293 0.001075 0.004677
13.67430 3.91718 6.20380 0.005892 -0.002011 -0.003432
13.67235 4.72319 4.63501 0.019927 -0.005902 0.002125
12.89328 3.13309 4.80525 -0.006723 -0.005291 0.007475
15.80788 6.64741 7.02308 0.000882 -0.029173 -0.034026
10.99225 6.30504 8.15123 -0.003503 -0.009695 -0.007255
0.65509 9.22464 8.95065 0.007189 0.001624 0.003340
16.08992 11.82240 11.11049 0.004317 0.011670 -0.019828
10.10204 9.15129 13.40916 0.000623 -0.020914 -0.007413
9.11516 6.41414 16.41485 -0.004361 -0.007067 -0.013258
15.01343 6.88468 0.63727 0.003060 -0.008449 -0.013242
10.65393 7.68550 15.43796 0.004786 0.001862 0.000533
12.03107 7.05641 14.47771 -0.003762 0.016233 0.002607
10.87665 5.92148 15.20643 -0.022371 0.005637 -0.003969
-----------------------------------------------------------------------------------
total drift: 0.067175 -0.043114 0.086606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3257671809 eV
energy without entropy= -2279.3493290565 energy(sigma->0) = -2279.33362114
d Force = 0.3099179E-01[-0.107E-02, 0.631E-01] d Energy = 0.3097008E-01 0.217E-04
d Force =-0.5564277E-01[-0.178E+00, 0.663E-01] d Ewald =-0.5561930E-01-0.235E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1003954E-02 (-0.7882126E-01)
number of electron 1204.0000356 magnetization
augmentation part 54.0284818 magnetization
free energy = -0.227932678109E+04 energy without entropy= -0.227935046582E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1667917E-02 (-0.2332860E-02)
number of electron 1204.0000356 magnetization
augmentation part 54.0273918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
0.9653
free energy = -0.227932844901E+04 energy without entropy= -0.227935218367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3997958E-03 (-0.7385554E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0280939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
1.0346 1.7894
free energy = -0.227932804922E+04 energy without entropy= -0.227935188528E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1758284E-03 (-0.5726448E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0280972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.8962 0.9732 0.9732
free energy = -0.227932787339E+04 energy without entropy= -0.227935186113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4957139E-05 (-0.2688498E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0280363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
2.0178 1.0251 1.0251 0.5611
free energy = -0.227932786843E+04 energy without entropy= -0.227935191192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1280845E-04 (-0.4203509E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0281204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.2124 1.1043 1.1043 0.8097 0.8097
free energy = -0.227932785562E+04 energy without entropy= -0.227935193859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1423567E-04 (-0.2857290E-06)
number of electron 1204.0000356 magnetization
augmentation part 54.0281144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
2.7238 1.7649 1.1034 0.8434 0.9196 0.9196
free energy = -0.227932784139E+04 energy without entropy= -0.227935198085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1660697E-04 (-0.1871669E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0281440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
3.0261 1.8200 1.3280 0.8764 0.8764 0.8156 0.8156
free energy = -0.227932782478E+04 energy without entropy= -0.227935209138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1688197E-05 (-0.2433124E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0281440 magnetization
free energy = -0.227932782309E+04 energy without entropy= -0.227935214992E+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 -89.4995 2 -89.9730 3 -90.3020 4 -88.6700 5 -89.6391
6 -88.9030 7 -90.0172 8 -89.2705 9 -89.2535 10 -88.8364
11 -89.0587 12 -88.8623 13 -89.4073 14 -88.7272 15 -88.5845
16 -89.8726 17 -89.9171 18 -90.1438 19 -91.0056 20 -89.6003
21 -88.6521 22 -89.4805 23 -89.0036 24 -88.1982 25 -90.1240
26 -89.0542 27 -89.3008 28 -90.0632 29 -89.1207 30 -89.1786
31 -87.6944 32 -89.1475 33 -89.3314 34 -89.1460 35 -89.9996
36 -88.8434 37 -88.5437 38 -89.2764 39 -87.9589 40 -90.6586
41 -91.3593 42 -90.9514 43 -90.1125 44 -88.9763 45 -89.8659
46 -89.1957 47 -90.1193 48 -88.5482 49 -90.4915 50 -89.1420
51 -88.8866 52 -89.3208 53 -88.5748 54 -89.3697 55 -89.4630
56 -89.2629 57 -89.2301 58 -88.9728 59 -89.0436 60 -89.4093
61 -89.4661 62 -89.4707 63 -89.7146 64 -89.7762 65 -88.0726
66 -90.4175 67 -90.2037 68 -89.3015 69 -89.8219 70 -54.0434
71 -54.2565 72 -52.8469 73 -53.4231 74 -52.8671 75 -53.3198
76 -53.0849 77 -53.0679 78 -54.7562 79 -52.7269 80 -52.9588
81 -53.3649 82 -53.2296 83 -52.8998 84 -52.8360 85 -53.0922
86 -53.1979 87 -52.2696 88 -52.4898 89 -53.6596 90 -53.0886
91 -52.8095 92 -53.3793 93 -51.8636 94 -53.3763 95 -54.1990
96 -52.8674 97 -53.4168 98 -53.1090 99 -53.3678 100 -53.2778
101 -54.3910 102 -53.1387 103 -53.0788 104 -53.1416 105 -53.3655
106 -53.3420 107 -52.5690 108 -52.8849 109 -52.7197 110 -52.5263
111 -53.1321 112 -52.4149 113 -51.5820 114 -54.5184 115 -52.8273
116 -53.7433 117 -53.1793 118 -52.6646 119 -53.3473 120 -52.8650
121 -52.7934 122 -53.1568 123 -52.6509 124 -53.1171 125 -52.6261
126 -53.5991 127 -53.3901 128 -54.0700 129 -75.2953 130 -75.0324
131 -75.2986 132 -75.4279 133 -75.0784 134 -75.3776 135 -74.9246
136 -75.2384 137 -75.6980 138 -76.5072 139 -75.1819 140 -74.9283
141 -75.5651 142 -75.5583 143 -74.6175 144 -75.6867 145 -75.9687
146 -75.6543 147 -75.9693 148 -77.2729 149 -76.0867 150 -75.5443
151 -75.5118 152 -75.3268 153 -75.1252 154 -75.2117 155 -75.5479
156 -75.5432 157 -75.2913 158 -75.6342 159 -75.5744 160 -75.4366
161 -74.4039 162 -75.1627 163 -71.5639 164 -74.4444 165 -74.9955
166 -74.9884 167 -75.3266 168 -74.8401 169 -75.3851 170 -75.0083
171 -75.2418 172 -74.8942 173 -75.2562 174 -74.9107 175 -75.1508
176 -75.1213 177 -74.6794 178 -73.4942 179 -76.0602 180 -76.0047
181 -76.0952 182 -77.2480 183 -75.6419 184 -75.5274 185 -75.1864
186 -75.4032 187 -75.0874 188 -75.3851 189 -74.1677 190 -75.8295
191 -76.4887 192 -75.7086 193 -74.9008 194 -75.5026 195 -75.0296
196 -75.4086 197 -75.4789 198 -75.4124 199 -75.5010 200 -75.3598
201 -75.2706 202 -75.1194 203 -75.4737 204 -75.4074 205 -75.4341
206 -75.3572 207 -75.1672 208 -75.6305 209 -75.5948 210 -75.3832
211 -75.4250 212 -75.5205 213 -75.3658 214 -75.3276 215 -75.5304
216 -75.1583 217 -36.7735 218 -35.8275 219 -35.1581 220 -36.9848
221 -35.7650 222 -37.0734 223 -35.1618 224 -35.0695 225 -35.4606
226 -34.9257 227 -33.9721 228 -35.2913 229 -37.6378 230 -35.2391
231 -35.4344 232 -35.4022 233 -36.6559 234 -36.6430 235 -35.6190
236 -36.0072 237 -35.4086 238 -37.6571 239 -37.9863 240 -36.9245
241 -37.1787 242 -36.7199 243 -37.0863 244 -37.0134 245 -37.0313
246 -36.5743 247 -36.7988 248 -37.2266 249 -37.0864 250 -36.5717
251 -36.8864 252 -36.9109 253 -37.0881 254 -36.2043 255 -36.1421
256 -36.8680 257 -36.9989 258 -36.4642 259 -37.1340 260 -36.0725
261 -37.3347 262 -38.0689 263 -36.8617 264 -37.2458 265 -36.9833
266 -37.1136 267 -37.1632 268 -37.0124 269 -36.8353 270 -37.2133
271 -37.2930 272 -36.9495 273 -37.7327 274 -37.9430 275 -36.9704
276 -37.1901 277 -36.8333 278 -37.2281 279 -36.9495 280 -37.0508
281 -36.4959 282 -36.6137 283 -37.2427 284 -37.0819 285 -36.7453
286 -36.8079 287 -36.8249 288 -37.1089 289 -36.1814 290 -36.6308
291 -36.8821 292 -37.0011 293 -36.3678 294 -37.0656 295 -36.0994
296 -37.3963 297 -38.2193 298 -36.9071 299 -37.1152 300 -36.9246
301 -37.1209 302 -37.2730 303 -37.0126 304 -36.9952 305 -37.1712
306 -37.4041 307 -37.1627 308 -36.5687 309 -36.5460 310 -36.6608
311 -36.7807 312 -36.7235 313 -36.8035 314 -36.5972 315 -36.6136
316 -36.6592 317 -36.3192 318 -36.1858 319 -36.5027 320 -37.0512
321 -36.9621 322 -37.1399 323 -36.3327 324 -36.4417 325 -36.4080
326 -35.5353 327 -35.5184 328 -35.5096 329 -37.6810 330 -38.0564
331 -38.0214 332 -36.8482 333 -36.7102 334 -36.8275 335 -37.5620
336 -37.4366 337 -37.1784 338 -37.1282 339 -37.1333 340 -37.2938
341 -36.5030 342 -36.5891 343 -36.4661 344 -37.1628 345 -37.2114
346 -37.2452 347 -36.6499 348 -36.6721 349 -36.6281 350 -36.6850
351 -36.5887 352 -36.5363 353 -36.9991 354 -36.9428 355 -36.9143
356 -36.5396 357 -36.6336 358 -36.4918 359 -36.8440 360 -36.8610
361 -37.0009 362 -36.4330 363 -36.5242 364 -36.5073 365 -37.4003
366 -37.6028 367 -37.5298 368 -37.1305 369 -37.1963 370 -37.3155
371 -39.2256 372 -36.7035 373 -37.0082 374 -39.7406 375 -39.5483
376 -38.9375 377 -39.7330 378 -36.3410 379 -36.5004 380 -36.2165
E-fermi : 0.7566 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6431 2.00000
2 -21.2057 2.00000
3 -20.6628 2.00000
4 -20.5147 2.00000
5 -20.5012 2.00000
6 -20.4029 2.00000
7 -20.3390 2.00000
8 -20.2632 2.00000
9 -20.2452 2.00000
10 -20.2121 2.00000
11 -20.1920 2.00000
12 -20.1619 2.00000
13 -20.1425 2.00000
14 -20.1064 2.00000
15 -20.0962 2.00000
16 -20.0757 2.00000
17 -20.0216 2.00000
18 -19.9222 2.00000
19 -19.8725 2.00000
20 -19.8298 2.00000
21 -19.8033 2.00000
22 -19.7763 2.00000
23 -19.7406 2.00000
24 -19.7237 2.00000
25 -19.6988 2.00000
26 -19.6739 2.00000
27 -19.6608 2.00000
28 -19.6352 2.00000
29 -19.6226 2.00000
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779 7.0636 0.00000
780 7.0877 0.00000
781 7.0956 0.00000
782 7.1112 0.00000
783 7.1166 0.00000
784 7.1371 0.00000
785 7.1432 0.00000
786 7.1538 0.00000
787 7.1614 0.00000
788 7.1919 0.00000
789 7.1954 0.00000
790 7.2047 0.00000
791 7.2110 0.00000
792 7.2352 0.00000
793 7.2442 0.00000
794 7.2529 0.00000
795 7.2638 0.00000
796 7.2889 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.026
26.684 37.241 0.003 0.016 -0.019 0.005 0.030 -0.036
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.005 7.969 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.036 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.465 -3.316 0.142 -1.002 -1.045 -0.058 0.393 0.450
-3.316 1.618 -0.120 0.568 0.848 0.043 -0.212 -0.329
0.142 -0.120 3.289 0.098 -0.278 -0.839 -0.019 0.063
-1.002 0.568 0.098 3.622 0.606 -0.019 -0.936 -0.297
-1.045 0.848 -0.278 0.606 4.399 0.063 -0.293 -1.325
-0.058 0.043 -0.839 -0.019 0.063 0.223 0.003 -0.013
0.393 -0.212 -0.019 -0.936 -0.293 0.003 0.258 0.124
0.450 -0.329 0.063 -0.297 -1.325 -0.013 0.124 0.418
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5189.32164 -8311.33258 -4971.40192 588.06523 -1727.05675 948.95067
Hartree 13018.18582 10475.98553 12497.19060 399.04041 -1730.20204 457.43352
E(xc) -4966.81987 -4968.46921 -4965.55695 1.39289 0.59453 1.38797
Local -22782.37362-17163.17408-22399.85949 -957.10813 3510.01111 -1331.48896
n-local -577.61657 -581.16281 -541.59468 -15.04709 -3.82073 6.74318
augment 254.65514 256.65590 245.84370 1.06923 -2.25838 -5.07103
Kinetic 19037.12451 19120.85723 18898.38748 -9.01040 -37.17819 -104.87339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5293440 -161.0031259 -227.3543912 8.4021247 10.0895368 -26.9180392
in kB -62.4235306 -51.1393533 -72.2144770 2.6687632 3.2047352 -8.5499651
external PRESSURE = -61.9257870 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.176E+02 0.158E+02 0.262E+02 0.249E-13 -.711E-12 -.174E-11 0.176E+02 -.158E+02 -.261E+02 -.523E-02 0.135E-02 0.238E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68169 1.47706 17.06884 -0.010353 0.010939 0.010459
4.50721 1.46294 6.59392 -0.010700 -0.025760 -0.026917
16.86461 4.67903 0.68762 -0.011898 0.001058 0.009379
5.32463 4.11071 5.05572 0.008683 -0.036732 0.000945
1.69556 1.80830 9.00580 -0.002558 0.002152 0.008710
4.81605 1.78589 13.45746 -0.006542 -0.030680 0.003759
1.62695 4.66205 10.61242 0.015092 0.012159 -0.013125
4.61425 4.60392 11.99255 -0.001048 0.009236 0.002114
0.28444 7.88404 17.00564 -0.010626 -0.012562 0.005575
4.32816 7.11862 6.15018 0.003473 0.002612 -0.005279
1.13954 10.22924 2.23166 -0.008665 0.002604 -0.004828
4.18456 9.47741 3.76264 0.023151 0.005216 -0.031701
1.46150 6.43962 7.93845 0.029237 0.002892 -0.007605
4.93932 6.82472 14.42613 -0.012144 0.019680 0.008708
5.05870 9.96696 13.85981 0.009860 -0.009004 0.002618
1.35023 13.24690 0.05049 0.001542 0.005615 -0.000619
4.45705 13.76747 7.05491 0.027135 -0.008862 0.000274
1.65057 15.87874 2.19539 -0.003740 -0.015740 0.000203
4.09523 15.97324 4.65210 0.012419 -0.026708 -0.024256
1.44120 14.59068 7.97918 -0.032676 -0.028679 -0.006098
4.40101 13.01311 14.78798 0.039626 -0.016857 0.020415
1.57052 16.17946 10.72579 -0.015131 -0.009158 -0.006015
4.60857 15.85392 12.37570 -0.015729 -0.011439 -0.000238
6.90139 2.08607 15.69608 0.027490 -0.015004 -0.016784
9.97861 1.57027 6.54077 -0.005672 -0.005623 -0.000405
7.04916 5.21374 2.94507 -0.050016 0.003425 0.014243
9.73403 4.03282 4.27965 0.002678 0.018368 0.017420
7.26710 1.43612 8.43265 -0.011184 -0.021783 -0.012751
9.87595 2.01456 14.62014 -0.003874 -0.080304 0.031449
7.51108 4.31745 9.99794 -0.045879 0.004056 -0.077475
9.79472 4.34765 12.43852 0.068474 -0.106498 -0.114337
7.20693 6.97985 0.32867 -0.035584 0.017604 0.035043
9.96720 7.32207 5.65905 -0.002570 0.018547 -0.002044
6.96227 9.86639 2.01715 0.014723 0.065900 -0.039623
9.71526 10.14450 3.88901 -0.000580 0.004934 -0.014849
7.63104 6.83312 7.90100 0.014451 0.031958 -0.019346
7.61318 11.15595 11.31643 0.004710 0.032094 0.027008
10.24229 11.34649 12.86351 0.010695 0.078194 0.051997
7.15766 12.17299 16.60625 0.019396 -0.006357 0.011899
10.21322 13.22111 6.58882 -0.003962 0.004363 -0.003106
7.07906 15.94961 3.33449 0.019129 -0.003394 -0.046904
9.95230 15.95801 4.69948 -0.016285 -0.001308 -0.016398
7.43845 13.62624 8.61762 0.003864 -0.007984 0.001155
10.19788 13.76365 14.77234 -0.011978 -0.037083 0.053368
7.31891 16.12217 10.60369 -0.010833 -0.019190 0.015395
9.54612 16.47839 13.01552 0.018993 -0.049903 0.009815
12.33643 1.11974 16.71612 0.011350 -0.014760 0.058797
15.96499 1.27571 7.52925 0.006911 -0.013092 -0.007101
14.06304 3.21941 1.49177 0.004692 -0.017504 -0.022468
15.37558 2.95205 4.65599 0.013197 0.004227 -0.006665
12.91061 1.76549 8.96325 0.013921 -0.031029 -0.025045
15.45790 0.11015 15.57539 0.009555 0.012312 0.010828
13.01604 3.83278 11.43534 0.051032 -0.023255 -0.030657
15.88941 4.97702 12.26855 0.020930 0.006923 -0.008252
13.24720 7.99073 16.96717 -0.029220 0.034607 -0.013671
16.98390 5.47698 5.58104 -0.008213 -0.007836 -0.012092
12.10891 10.52428 1.53763 -0.002796 0.011090 0.019209
16.77411 10.26746 5.16486 -0.023656 -0.011318 -0.026862
15.27484 8.13230 14.39347 0.008189 0.001775 0.007999
12.33257 12.11226 11.09818 -0.019639 -0.024969 0.009137
14.89994 11.23213 12.94093 0.013947 -0.005163 0.014442
12.59595 13.54248 16.82949 -0.018756 -0.017524 0.005354
16.00272 13.03515 6.79906 0.001806 0.010241 0.015987
11.91315 16.22896 2.01597 -0.004304 -0.001796 0.022215
14.32491 13.38165 4.30919 0.021146 -0.028059 0.016134
13.14503 13.22396 8.48898 -0.025961 -0.000069 0.027907
15.63030 13.24386 15.27738 -0.003252 -0.011610 -0.007464
13.60211 15.73994 10.68034 0.013204 -0.010867 0.010979
16.14707 15.90940 12.73827 0.018197 -0.002530 -0.016064
1.36894 0.56311 1.55353 0.023456 0.012973 0.001947
0.89602 3.41428 0.01786 0.028610 -0.006425 -0.002833
4.02497 5.41774 5.37745 -0.032208 0.012667 0.013975
3.22022 2.13505 7.87222 0.007315 0.001450 0.026396
5.81031 5.00470 10.58547 -0.002788 0.013968 0.002802
17.02778 9.07214 1.25665 0.013755 -0.016123 0.015073
2.75858 9.20896 2.49847 0.004771 -0.023144 0.002191
2.81406 7.55910 7.26679 -0.002075 -0.016084 0.023761
17.12527 8.34522 9.18071 0.002977 0.010748 0.008781
3.96760 11.54616 13.55770 -0.016342 0.002690 -0.008895
6.42741 10.10947 12.44575 -0.029101 0.020869 -0.024453
16.93270 8.46249 15.28175 -0.010422 0.009003 -0.002660
1.42235 12.02680 1.55388 0.017788 -0.009565 -0.005133
4.78433 14.79778 14.00081 0.005827 -0.005656 -0.009521
3.10811 15.32970 11.36895 0.008839 -0.017810 0.019123
3.01732 12.97301 16.24656 0.006914 0.001265 0.007478
10.47443 5.73615 4.72144 -0.010016 -0.012720 -0.010252
11.51811 4.92566 11.72921 -0.033103 0.029987 0.018420
8.56600 2.89753 15.59688 -0.017047 0.020737 -0.010972
10.13226 11.43657 5.56840 -0.020036 -0.001778 0.007158
5.80549 7.26029 7.40022 -0.011676 0.002316 0.009637
6.49187 6.73213 15.63894 0.018649 0.014187 -0.008518
6.86976 12.24775 9.86633 0.013147 -0.012542 -0.025865
8.79133 12.86050 15.55109 0.006524 0.049766 -0.010134
15.84875 1.40169 5.61620 -0.022895 -0.017216 -0.001788
15.28962 2.50706 2.73971 0.014276 -0.003416 0.003746
14.67156 2.28480 8.42453 -0.012666 0.009177 0.016112
11.65472 1.98530 7.42442 -0.007073 0.000125 0.006611
12.71651 0.09579 9.91386 -0.016719 0.004155 -0.020486
15.39371 6.29866 13.67397 -0.023089 0.000942 -0.004559
13.58339 0.33685 15.54871 -0.003681 -0.016580 -0.017813
11.74995 6.96305 7.69281 -0.003378 0.004083 -0.001204
14.66585 9.36292 13.06351 -0.015123 0.001775 -0.005892
11.76382 11.90597 0.26466 0.022869 0.000489 -0.011340
15.56359 14.23395 5.45617 -0.001531 -0.009453 -0.020939
12.61079 14.61654 1.28262 0.025468 -0.012964 0.008892
16.36977 14.34428 13.83290 0.007888 0.005419 0.014899
6.80372 4.14951 6.15328 -0.009005 0.011165 0.000575
3.47805 2.10745 14.69254 -0.000944 -0.001467 0.003645
3.42599 6.39201 15.41940 0.007481 -0.002036 -0.004655
4.70577 9.79094 15.72446 -0.012619 -0.002013 -0.011409
1.35321 15.81226 6.58257 0.001895 0.009973 -0.000106
7.08299 6.80899 3.86130 0.015798 -0.009126 -0.006526
7.63144 10.46437 15.87038 -0.014916 -0.008283 -0.019001
7.38115 15.83177 1.55093 -0.002362 0.005049 0.013298
15.53502 16.68531 8.07406 0.000303 0.013505 -0.006480
13.07008 4.71556 1.85841 -0.020320 0.015847 0.011463
15.87407 15.96121 16.82783 0.003828 0.005934 0.004183
13.35085 2.56879 12.76969 -0.023312 0.008126 0.003571
0.54665 6.58992 4.23999 0.002229 0.004489 0.006491
15.17687 9.35879 4.88060 0.027210 0.009962 0.008573
11.02685 13.44527 10.78168 -0.018098 -0.000952 -0.009448
15.20822 12.98227 2.70639 -0.004009 0.013044 -0.015271
12.81851 15.23589 12.30130 0.005511 0.022144 -0.011575
4.39644 11.94720 6.75081 -0.010645 0.008188 0.003183
8.12587 8.18782 9.06351 -0.003514 -0.009642 -0.007432
13.21782 16.99181 3.11119 -0.009084 -0.006306 -0.013044
13.75206 3.74114 5.12431 -0.020223 -0.000404 0.001322
11.39604 6.87521 15.36120 0.022427 0.013960 0.031634
4.66639 2.61216 5.41770 -0.007665 0.013947 0.002065
5.77349 4.25748 3.44916 0.008329 0.001469 -0.003296
0.36048 1.70306 8.04661 0.001486 0.005728 0.001092
1.81939 0.51618 10.02838 0.005149 0.014385 -0.005115
4.77289 3.00384 12.35695 -0.006303 0.021888 -0.011958
1.52685 3.13960 9.99203 0.000447 -0.012611 -0.003624
4.97422 5.60574 13.25871 0.002961 -0.015774 -0.013055
2.98140 4.80214 11.55288 0.008009 -0.002710 -0.000549
16.33341 1.35571 16.31389 -0.005373 -0.012257 -0.009570
16.80786 6.22040 0.10120 -0.001642 0.009411 -0.005662
4.30943 8.25939 4.90477 0.001204 -0.018362 0.016066
5.61472 9.67688 2.97678 -0.046096 -0.013967 0.028124
0.95070 5.35144 6.79719 -0.009388 0.001734 0.010654
1.86270 5.68626 9.33485 -0.001824 -0.006020 0.017983
4.77897 8.27695 13.59124 0.001148 -0.007912 0.009980
0.08208 7.35045 8.19939 -0.010782 -0.003632 0.007218
4.25743 14.64917 5.62053 -0.001316 0.003160 -0.008244
1.62668 14.74802 0.95432 0.002271 0.007798 -0.002515
4.09261 0.12609 5.64681 0.003997 0.035953 0.034934
5.59415 16.04717 3.85132 -0.050509 0.008895 0.022683
2.98258 15.90256 3.38441 0.000961 -0.002147 -0.002818
3.06471 14.08932 7.95777 -0.003309 0.006001 0.000866
0.21206 13.47317 7.69802 0.011339 0.012909 0.003205
1.09455 15.18140 9.47454 0.009876 0.005157 0.011580
4.58463 0.31160 12.77242 0.001053 0.021479 0.006426
5.89771 15.70955 11.31330 0.021377 -0.000211 -0.011375
16.99319 13.12057 16.34802 -0.001365 0.000872 -0.000401
9.66600 2.86230 5.50517 -0.007590 -0.000336 -0.009609
8.38561 4.27228 3.34266 0.008058 -0.008331 0.000717
8.64429 1.32300 7.49333 -0.001810 -0.000016 -0.002574
5.93906 1.22100 7.42734 0.004271 -0.006389 0.013933
7.25342 0.28643 9.61129 -0.003932 0.012581 -0.013679
10.18423 2.84075 13.23246 0.001323 0.036331 -0.032198
7.21728 2.88365 9.17905 0.000780 0.041124 0.023291
9.17330 5.36037 13.46260 -0.045568 0.079477 0.082230
8.74031 4.08710 11.05972 0.045393 0.002865 0.055006
6.28231 1.78057 14.19389 0.004232 0.016361 0.006240
6.86477 5.66200 1.35009 0.001772 0.002900 -0.017194
9.82688 8.66824 4.68076 0.003263 -0.014535 0.011612
7.01496 8.40559 1.17136 0.008541 -0.044317 -0.023255
10.89497 10.31080 2.69519 0.001224 0.000169 0.001174
8.26401 10.07881 3.09529 0.011209 0.001419 0.010552
8.64929 6.95732 6.58494 -0.009659 -0.001642 0.008567
7.86685 5.42208 8.76627 -0.005690 -0.036074 0.035839
10.11372 10.02732 13.82958 -0.017939 -0.088353 -0.009312
10.84066 12.60192 13.73017 0.003867 -0.061214 -0.052962
11.31471 10.92695 11.66156 0.027854 0.020000 -0.023053
8.79560 11.85266 12.25661 -0.024995 -0.005857 -0.025066
8.83591 6.90510 0.05857 0.055129 -0.027606 -0.064578
6.85026 11.17830 1.08608 0.009143 -0.042180 0.029381
10.24992 14.59126 5.57311 0.001552 -0.004015 0.007272
10.20332 0.18263 5.57433 -0.004270 0.008532 0.005738
10.65795 16.00209 3.18691 0.005317 -0.005584 -0.006413
8.27894 15.90693 4.36772 0.028270 -0.014822 0.022921
8.80689 13.35271 7.58839 0.005622 0.002420 -0.004956
5.99560 14.01356 7.74591 -0.017944 0.006612 -0.011681
9.75988 15.06801 13.84114 -0.011202 0.086128 -0.061567
7.79926 14.90973 9.58541 0.004740 0.019038 0.007058
9.35906 0.50020 14.14642 0.008730 0.048997 0.031671
8.38027 16.34734 11.84471 -0.001394 -0.001635 -0.003110
5.77708 12.64455 15.63603 -0.035437 0.012812 -0.029766
11.64838 0.15627 0.75902 0.005901 0.011292 -0.043803
13.23210 2.25180 0.49153 0.003205 0.000407 -0.006541
16.60859 4.04075 4.87198 -0.012481 0.000144 0.000164
12.63507 3.00834 10.03515 -0.003075 0.035274 0.043046
0.20150 5.10794 11.38919 -0.015757 -0.000431 0.019324
14.52127 4.69483 11.34289 -0.026409 -0.005495 -0.009374
11.18380 1.77297 15.72887 -0.024978 0.009742 -0.028830
14.26880 7.42014 0.97712 0.059632 -0.029731 0.006950
12.44622 9.22770 0.54412 0.023815 -0.028426 -0.017278
16.41756 11.63836 6.02779 -0.007020 0.009181 -0.006746
0.39969 10.55801 3.71540 0.007994 -0.000096 0.012187
15.60113 6.09466 6.23594 -0.015476 -0.056817 -0.074721
11.21109 7.77192 6.64909 0.007135 0.003271 0.001579
15.25907 11.84782 14.44593 -0.011788 -0.001492 0.003280
16.25445 11.51569 12.01684 -0.005791 0.025025 -0.031714
13.64251 12.01161 12.14796 -0.004288 0.004374 -0.008481
14.11286 8.31999 15.60062 0.003616 -0.000942 0.004351
12.19232 6.80322 16.55713 -0.034444 -0.011356 -0.022327
14.55875 12.90546 7.66241 0.019022 -0.006781 -0.021505
11.71443 13.31059 7.50216 0.002182 0.000807 -0.004342
12.94651 11.95767 9.54969 -0.008219 0.013528 -0.006391
13.49763 14.57513 9.42596 0.006291 0.007317 -0.004480
15.84810 17.04481 13.95508 -0.005264 0.000270 0.008483
0.45286 16.23720 11.96218 0.000619 -0.002375 0.010117
15.13099 15.96858 11.39966 -0.007560 0.005639 -0.004767
14.18108 13.48343 16.15533 0.005285 -0.004238 -0.006263
11.53521 14.15920 15.70946 0.026243 0.015125 0.008878
16.91745 4.76110 2.16646 0.005562 -0.002258 0.002247
1.64422 0.97313 16.06833 -0.000390 0.005192 0.001582
3.91691 10.73083 4.49667 0.008778 0.004889 0.008431
0.20024 8.00255 10.18813 0.000545 0.001952 -0.001449
1.74008 7.62931 17.04401 0.000784 0.013046 0.003206
16.09305 8.72481 9.16690 0.016494 -0.027011 -0.006679
6.99286 0.78876 16.44518 -0.014216 -0.001698 -0.001196
5.93786 2.95290 16.44995 0.000850 0.001536 0.006683
10.71461 3.40146 3.34439 -0.015991 0.004812 -0.004005
8.33524 10.09206 10.58196 0.000481 0.005050 -0.018770
7.02328 13.34255 0.42095 0.008417 0.004643 -0.001543
10.76004 16.83609 12.26666 0.005787 0.005709 0.001945
15.37224 4.08955 0.47070 -0.000272 -0.013097 0.003214
16.11654 3.76791 13.11364 -0.006197 0.003280 0.003275
0.58601 9.55193 6.01611 0.004346 0.012569 0.010005
13.32301 10.72939 2.37010 -0.002216 0.009492 -0.006228
12.14320 7.62930 8.47488 0.006793 0.002129 0.000376
12.58155 6.34299 7.31408 -0.010444 0.008199 -0.002653
13.13855 14.26502 4.11953 -0.005670 0.002095 -0.005035
0.52256 15.53393 3.10268 -0.003923 -0.011768 -0.003566
13.78176 12.13067 4.91333 -0.009800 0.001447 -0.001067
0.91418 1.01142 2.45912 0.003518 -0.007617 0.002330
1.86437 3.64029 0.50441 -0.001840 0.019894 0.000599
3.25587 4.95575 6.01904 0.007004 -0.010714 -0.009330
2.80350 2.99325 7.30609 0.012244 0.002398 -0.010326
5.99518 6.08935 10.70529 0.016792 -0.011910 -0.007995
16.22252 9.73884 0.90054 -0.005157 -0.002789 -0.005919
2.40133 8.16890 2.62321 -0.013028 0.021890 -0.002604
2.23019 8.28901 6.67408 0.002662 0.012729 -0.012352
2.89291 11.34358 13.72149 0.015098 -0.015905 -0.004022
5.79510 9.60046 11.68149 -0.000419 -0.004224 0.007188
0.58750 8.17961 14.59725 0.004512 0.006841 -0.003887
0.82756 12.58726 2.29764 -0.002451 -0.000860 0.009755
5.85845 14.87446 14.26114 0.002294 0.023272 0.003096
2.68493 14.45783 11.90425 -0.014301 0.004255 -0.015056
3.07562 11.87403 16.39589 -0.017792 -0.008268 0.001562
10.74125 6.07558 3.69953 0.005526 0.010388 -0.000514
11.31069 5.46131 10.78453 0.018472 -0.011356 0.000437
8.46399 3.88362 15.09247 0.024427 -0.021401 0.009400
11.18233 11.09869 5.67693 0.007837 0.011092 0.003256
5.85682 8.36529 7.51148 0.019153 -0.006570 0.004576
6.81192 5.67840 15.49443 -0.012643 -0.008271 -0.005799
6.40895 11.44557 9.25407 -0.006009 0.000578 0.005715
9.37129 11.92647 15.66498 0.007502 -0.021256 0.003089
16.81945 1.05338 5.21545 -0.011215 0.022061 -0.002878
15.21710 1.41237 2.67532 -0.022178 0.014513 -0.006320
14.57697 3.31185 8.03402 0.020017 0.000710 -0.006271
12.34421 1.78169 6.58033 0.004320 0.002727 -0.005177
11.93156 16.69379 9.30278 0.005506 -0.006935 0.011396
15.90955 5.79595 14.51880 -0.001525 0.006452 0.010438
13.37049 0.87460 14.60845 0.013275 -0.005185 0.002119
13.57416 9.17820 13.06664 0.001448 -0.021049 0.002647
11.56246 11.33069 16.49190 -0.014323 -0.009535 -0.009231
15.12400 15.14913 5.87322 0.011727 -0.003175 0.008348
12.37632 13.85900 2.05209 -0.006902 0.005623 -0.010978
16.66692 13.52102 13.15526 -0.007653 0.005603 -0.002603
2.37582 1.03596 1.51297 -0.012937 0.004337 -0.000379
1.04484 3.64314 16.09483 -0.003511 0.003795 0.010307
3.51812 5.61342 4.41666 0.009126 -0.017678 0.002141
3.92752 2.60454 8.58658 0.004120 0.004740 -0.008908
5.22405 4.92694 9.64874 0.005947 -0.007702 0.002952
16.55164 8.49110 2.06732 -0.004171 -0.009746 -0.006312
3.25356 9.20919 1.50654 -0.005121 0.009871 0.011433
3.19611 8.14345 8.12386 0.012135 0.007206 -0.007888
4.06136 11.90676 12.51935 0.008281 -0.005414 0.009360
7.15432 9.31287 12.70314 0.003523 -0.005002 0.009894
17.02459 9.56287 15.35992 0.016922 0.007021 0.006375
2.46771 12.22009 1.87356 -0.001561 0.021506 -0.003540
4.29183 15.46694 14.73630 -0.006949 0.004839 0.011707
3.55404 14.89498 10.45562 -0.010718 0.003693 -0.007517
3.66422 13.35196 17.06683 -0.000658 -0.003414 -0.008642
11.45204 5.48937 5.17958 0.004921 0.014360 0.004532
11.78464 5.71476 12.45649 0.017220 -0.014854 -0.015045
8.90258 3.07639 16.63124 0.015805 0.005689 0.011296
9.59611 10.83369 6.32692 0.000436 -0.004805 -0.006350
5.27547 6.95876 8.32876 -0.003982 -0.003296 -0.006412
7.28111 7.28595 15.09179 -0.003231 -0.002452 0.007294
6.00327 12.80359 10.27896 -0.006918 -0.004061 0.011263
8.25945 12.67957 14.59006 -0.004959 -0.007836 -0.002364
15.12311 0.61386 5.33696 -0.001076 -0.000972 0.004031
16.30794 2.73703 2.37767 -0.021118 0.010433 0.010310
15.11905 2.42923 9.42891 0.005493 0.003663 -0.007003
11.59309 3.09292 7.43430 0.018574 0.005337 0.000415
12.11665 0.45257 10.77532 0.001999 -0.013144 0.008190
14.34517 5.93951 13.76538 0.015165 -0.009901 -0.008527
13.17758 16.45765 15.35274 -0.016830 0.002996 -0.002071
15.01688 8.98541 12.08603 -0.006350 -0.000218 -0.007140
10.78397 12.35075 0.53339 -0.017364 -0.013379 0.010555
16.44276 14.51751 4.85884 0.006011 0.012564 0.000522
13.68526 14.81325 1.45899 -0.012558 0.016528 0.005888
0.17977 14.70033 14.29079 -0.003921 0.013674 -0.006750
6.48493 4.17882 7.20112 0.004141 -0.002467 -0.002722
7.37575 3.22448 6.01703 -0.017305 0.009004 -0.003742
7.48692 4.98678 5.98692 0.011540 0.008782 0.003530
3.57356 3.12022 15.11070 0.013826 -0.006896 -0.003968
2.48824 2.01778 14.22246 0.004326 -0.011076 0.004451
3.53305 1.38970 15.52110 -0.004698 0.001150 -0.001107
3.33166 7.04106 16.29638 0.003988 0.004416 0.002152
2.50065 6.44361 14.82775 -0.007499 -0.007175 -0.005824
3.55260 5.36003 15.78304 -0.021631 -0.005743 0.006489
5.14628 8.90037 16.18652 -0.006160 0.006268 -0.003076
4.89897 10.64961 16.36787 0.008796 0.007560 0.003455
3.61092 9.62641 15.68225 -0.000540 -0.011271 0.003108
0.35432 16.21277 6.39577 0.016141 -0.017066 0.009915
2.03445 16.65289 6.74993 0.012770 0.011988 -0.003284
1.66563 15.28970 5.66536 -0.002295 0.003445 0.004408
6.21820 7.40554 3.55519 0.004853 -0.016889 -0.004562
7.06988 6.71905 4.94935 0.001830 -0.001059 0.000830
7.97315 7.38734 3.58077 0.003547 0.012098 0.004643
6.94763 9.66676 16.14892 -0.003234 -0.010312 0.000027
7.75120 10.48816 14.77962 -0.004490 -0.002995 0.016824
8.61281 10.17689 16.28044 -0.007810 0.018547 0.003022
7.20162 14.77430 1.21093 -0.010299 -0.006349 -0.000531
6.68994 16.48116 0.99463 0.006633 -0.007306 0.000911
8.42174 16.09538 1.32238 0.001721 0.010185 -0.000335
16.15053 15.87800 7.67898 -0.006719 0.015900 -0.001023
15.64497 16.65436 9.16805 0.000254 0.000686 0.004180
14.48541 16.45930 7.83854 -0.013009 -0.021370 0.001268
12.23342 4.37854 2.49463 0.014849 -0.006577 -0.009990
13.62803 5.50032 2.38284 0.005245 -0.000708 -0.001176
12.64151 5.14336 0.93789 0.020266 -0.022567 0.013974
16.93471 15.68506 16.79287 -0.014918 0.014677 -0.006205
15.26516 15.05875 16.85344 -0.010959 -0.010910 0.002671
15.70933 16.46864 0.64435 0.005209 -0.005559 -0.007533
14.27499 2.00356 12.57785 -0.008508 0.014372 -0.009873
13.44826 3.05914 13.75074 0.002900 -0.004190 -0.005159
12.49800 1.88009 12.82509 -0.003835 -0.013516 0.004004
0.92315 7.53774 4.64711 0.016704 0.020624 -0.002795
1.37882 6.07761 3.73596 -0.001912 0.011354 0.000164
16.92991 6.77992 3.48819 0.001572 -0.004411 -0.001471
14.55660 9.87280 4.13184 0.000786 -0.002151 -0.005579
15.34927 8.33072 4.53553 -0.016168 -0.010246 -0.003854
14.59770 9.30365 5.81423 -0.010313 -0.009171 0.005946
11.32754 14.35037 10.25381 0.009807 -0.006697 0.001579
10.36412 12.88942 10.09555 0.016817 -0.001517 0.014570
10.41535 13.73194 11.64016 0.015896 -0.013435 -0.011777
15.66589 13.88095 2.26681 0.006299 -0.002565 0.002809
16.01545 12.27195 2.93390 -0.011099 0.010461 0.003932
14.56510 12.51525 1.95187 -0.001970 -0.002066 0.003937
13.37929 14.38402 12.71111 -0.007011 -0.000456 0.005291
12.99300 16.09608 12.96655 0.011487 0.000880 0.000208
11.76228 15.00167 12.34423 -0.013327 -0.007568 0.006622
3.44430 11.64520 6.29849 -0.004896 -0.014435 -0.001713
5.21696 11.59079 6.11461 -0.007481 0.022146 0.003177
4.47697 11.44830 7.72959 -0.007821 -0.002015 -0.002197
9.15591 8.03934 9.41926 0.004387 0.014716 0.005948
8.07236 9.17304 8.57998 0.010670 0.010530 0.001699
7.47488 8.20592 9.94843 -0.002259 -0.004308 0.005209
13.31833 16.41045 4.03699 -0.003070 -0.004486 0.005403
14.19490 16.99112 2.61164 0.008348 0.010715 -0.004514
12.98338 0.87114 3.37992 0.013934 0.002729 0.003965
13.67456 3.91709 6.20363 0.007307 -0.007367 -0.012697
13.67328 4.72289 4.63514 0.017833 -0.022415 0.005600
12.89264 3.13262 4.80549 -0.002706 -0.002930 0.006259
15.80803 6.64628 7.02181 0.021493 0.043240 0.068554
10.99182 6.30438 8.15103 -0.007652 -0.003327 -0.004256
0.65570 9.22504 8.95072 0.006091 -0.007434 -0.001613
16.09015 11.82290 11.10970 0.011832 -0.003386 0.024090
10.10206 9.15042 13.40885 0.001418 0.057299 0.029494
9.11484 6.41397 16.41449 -0.027268 0.042430 0.067851
15.01311 6.88461 0.63685 -0.052503 0.032078 0.018581
10.65446 7.68524 15.43795 0.005095 -0.007194 -0.001951
12.03097 7.05719 14.47776 -0.000841 0.004293 0.002736
10.87546 5.92138 15.20627 -0.023656 -0.022107 -0.004390
-----------------------------------------------------------------------------------
total drift: 0.081793 -0.017874 0.071044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3278230908 eV
energy without entropy= -2279.3521499219 energy(sigma->0) = -2279.33593203
d Force = 0.2046162E-02[-0.344E-02, 0.753E-02] d Energy = 0.2055910E-02-0.975E-05
d Force =-0.9360414E+00[-0.962E+00,-0.910E+00] d Ewald =-0.9360372E+00-0.415E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002056 1 .order -0.002046 -0.007531 0.003439
(g-gl).g = 0.688E-02 g.g = 0.848E-02 gl.gl = 0.504E-01
g(Force) = 0.848E-02 g(Stress)= 0.000E+00 ortho = 0.160E-02
gamma = 0.13644
trial = 0.86602
opt step = 0.59455 (harmonic = 0.59455) maximal distance =0.00125371
next E = -2279.328352 (d E = -0.00259)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4318543E-03 (-0.7749795E-02)
number of electron 1204.0000357 magnetization
augmentation part 54.0284062 magnetization
free energy = -0.227932825663E+04 energy without entropy= -0.227935243116E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1621863E-03 (-0.2303792E-03)
number of electron 1204.0000357 magnetization
augmentation part 54.0287728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
0.9726
free energy = -0.227932841882E+04 energy without entropy= -0.227935255091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4053983E-04 (-0.7826140E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0285274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
1.0368 1.7633
free energy = -0.227932837828E+04 energy without entropy= -0.227935244577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1858729E-04 (-0.5833521E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0284956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
1.9228 0.9518 0.9518
free energy = -0.227932835969E+04 energy without entropy= -0.227935235966E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.9318901E-06 (-0.2548508E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0284956 magnetization
free energy = -0.227932835876E+04 energy without entropy= -0.227935233955E+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 -89.4989 2 -89.9720 3 -90.3025 4 -88.6698 5 -89.6366
6 -88.9023 7 -90.0178 8 -89.2673 9 -89.2535 10 -88.8347
11 -89.0591 12 -88.8620 13 -89.4073 14 -88.7260 15 -88.5861
16 -89.8731 17 -89.9174 18 -90.1438 19 -91.0069 20 -89.6000
21 -88.6511 22 -89.4813 23 -89.0036 24 -88.1965 25 -90.1231
26 -89.0543 27 -89.2995 28 -90.0625 29 -89.1178 30 -89.1764
31 -87.6858 32 -89.1459 33 -89.3331 34 -89.1501 35 -90.0025
36 -88.8444 37 -88.5453 38 -89.2783 39 -87.9677 40 -90.6596
41 -91.3638 42 -90.9532 43 -90.1150 44 -88.9845 45 -89.8647
46 -89.1945 47 -90.1188 48 -88.5482 49 -90.4937 50 -89.1424
51 -88.8858 52 -89.3196 53 -88.5698 54 -89.3692 55 -89.4640
56 -89.2618 57 -89.2346 58 -88.9733 59 -89.0424 60 -89.4089
61 -89.4655 62 -89.4721 63 -89.7150 64 -89.7784 65 -88.0731
66 -90.4186 67 -90.2035 68 -89.3013 69 -89.8225 70 -54.0424
71 -54.2556 72 -52.8450 73 -53.4207 74 -52.8639 75 -53.3205
76 -53.0844 77 -53.0673 78 -54.7556 79 -52.7269 80 -52.9606
81 -53.3643 82 -53.2301 83 -52.9001 84 -52.8359 85 -53.0922
86 -53.1986 87 -52.2626 88 -52.4863 89 -53.6615 90 -53.0877
91 -52.8068 92 -53.3813 93 -51.8744 94 -53.3760 95 -54.1998
96 -52.8674 97 -53.4164 98 -53.1080 99 -53.3662 100 -53.2766
101 -54.3904 102 -53.1374 103 -53.0831 104 -53.1420 105 -53.3660
106 -53.3422 107 -52.5683 108 -52.8845 109 -52.7192 110 -52.5285
111 -53.1319 112 -52.4159 113 -51.5884 114 -54.5224 115 -52.8283
116 -53.7435 117 -53.1791 118 -52.6611 119 -53.3464 120 -52.8668
121 -52.7941 122 -53.1575 123 -52.6508 124 -53.1182 125 -52.6269
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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
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.026
26.684 37.240 0.003 0.016 -0.019 0.005 0.030 -0.036
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5189.10427 -8310.96656 -4972.28421 589.93290 -1727.39140 949.06309
Hartree 13018.30643 10476.09353 12496.62639 399.03046 -1730.13859 457.58555
E(xc) -4966.81373 -4968.46608 -4965.55126 1.37697 0.59490 1.38742
Local -22782.66903-17163.62281-22398.39284 -958.91090 3510.24245 -1331.77459
n-local -577.68660 -581.18195 -541.68286 -14.82810 -3.82785 6.76329
augment 254.65825 256.65821 245.85047 1.05781 -2.25951 -5.07100
Kinetic 19037.09902 19120.84232 18898.38240 -8.71103 -37.19047 -104.86091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5730383 -161.0064687 -227.4150325 8.9481021 10.0295256 -26.9071614
in kB -62.4374092 -51.1404151 -72.2337385 2.8421818 3.1856739 -8.5465100
external PRESSURE = -61.9371876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.173E+02 0.153E+02 0.261E+02 -.308E-11 0.988E-12 0.259E-12 0.174E+02 -.154E+02 -.260E+02 -.252E-01 -.117E-01 0.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68159 1.47707 17.06867 -0.005653 0.007818 0.010938
4.50740 1.46286 6.59361 -0.012124 -0.016571 -0.013259
16.86417 4.67924 0.68758 -0.000106 -0.003682 0.008240
5.32495 4.11042 5.05557 -0.000506 -0.021396 0.005038
1.69552 1.80828 9.00576 -0.001575 0.001934 0.006360
4.81604 1.78571 13.45761 -0.004275 -0.018544 -0.001518
1.62701 4.66211 10.61236 0.010051 0.006871 -0.008615
4.61427 4.60389 11.99255 -0.000814 0.008525 0.001979
0.28440 7.88381 17.00572 -0.007215 -0.007475 0.001555
4.32824 7.11861 6.15016 0.000963 0.001861 -0.003178
1.13935 10.22934 2.23150 -0.002523 -0.000178 -0.000419
4.18468 9.47744 3.76236 0.013331 0.002705 -0.015719
1.46183 6.43964 7.93836 0.014881 0.000451 -0.006065
4.93921 6.82492 14.42608 -0.006781 0.009197 0.007401
5.05882 9.96684 13.85990 0.004689 -0.004693 -0.000466
1.35019 13.24709 0.05051 0.001859 0.000055 -0.000924
4.45723 13.76724 7.05486 0.015619 -0.001586 0.001009
1.65062 15.87862 2.19536 -0.003745 -0.008461 0.001339
4.09523 15.97320 4.65204 0.008913 -0.017088 -0.016256
1.44097 14.59057 7.97916 -0.019997 -0.018536 -0.004652
4.40104 13.01304 14.78802 0.025291 -0.009885 0.012119
1.57025 16.17942 10.72578 -0.005794 -0.004502 -0.005244
4.60853 15.85386 12.37572 -0.009735 -0.006746 -0.000934
6.90154 2.08604 15.69597 0.017491 -0.009493 -0.010501
9.97871 1.57023 6.54080 -0.006685 -0.003608 -0.000347
7.04898 5.21395 2.94509 -0.033365 -0.002261 0.009471
9.73443 4.03298 4.27981 -0.006119 0.009955 0.009895
7.26717 1.43606 8.43262 -0.009728 -0.013914 -0.008363
9.87587 2.01406 14.62041 -0.000237 -0.044437 0.012671
7.51092 4.31736 9.99744 -0.026026 0.004851 -0.041476
9.79503 4.34731 12.43807 0.038531 -0.062053 -0.065494
7.20667 6.98001 0.32889 -0.019990 0.007761 0.019728
9.96702 7.32222 5.65894 0.002907 0.010466 0.002503
6.96229 9.86691 2.01694 0.010767 0.033561 -0.021280
9.71520 10.14454 3.88884 0.001430 0.002882 -0.006890
7.63133 6.83327 7.90093 0.003886 0.019942 -0.011389
7.61307 11.15585 11.31675 0.006158 0.025244 0.013421
10.24229 11.34680 12.86350 0.008874 0.047048 0.037663
7.15775 12.17296 16.60632 0.008919 -0.004310 0.006951
10.21311 13.22102 6.58884 -0.000873 0.004869 -0.002281
7.07915 15.94959 3.33427 0.012012 -0.002040 -0.026993
9.95234 15.95795 4.69947 -0.011714 -0.001349 -0.008546
7.43836 13.62591 8.61770 0.004872 0.002653 -0.000163
10.19734 13.76314 14.77280 0.004848 -0.013399 0.028199
7.31890 16.12195 10.60367 -0.008487 -0.008021 0.012972
9.54606 16.47826 13.01558 0.014423 -0.030763 0.003595
12.33653 1.11981 16.71653 0.006064 -0.011625 0.034426
15.96509 1.27540 7.52921 0.004396 -0.003133 -0.004180
14.06291 3.21924 1.49157 0.005501 -0.010824 -0.013421
15.37569 2.95224 4.65604 0.009038 0.001599 -0.005277
12.91075 1.76533 8.96314 0.007125 -0.018507 -0.015609
15.45803 0.11022 15.57550 0.004813 0.008617 0.005509
13.01664 3.83254 11.43515 0.023498 -0.010302 -0.018103
15.88937 4.97693 12.26846 0.015052 0.006614 -0.004447
13.24707 7.99095 16.96715 -0.018833 0.015966 -0.011793
16.98382 5.47685 5.58107 -0.001910 -0.004208 -0.011563
12.10884 10.52445 1.53787 -0.001054 0.004532 0.009051
16.77390 10.26710 5.16464 -0.013525 -0.002232 -0.014948
15.27487 8.13228 14.39354 0.005744 0.001581 0.004207
12.33245 12.11207 11.09793 -0.012209 -0.016039 0.013159
14.90000 11.23216 12.94108 0.009874 -0.004380 0.007277
12.59574 13.54230 16.82948 -0.008047 -0.009186 0.005355
16.00295 13.03528 6.79930 -0.003098 0.005535 0.007274
11.91306 16.22922 2.01617 -0.000779 -0.006388 0.012193
14.32512 13.38161 4.30933 0.011050 -0.018986 0.009406
13.14481 13.22391 8.48920 -0.014115 0.001360 0.015152
15.63037 13.24390 15.27727 -0.003418 -0.010361 -0.003915
13.60217 15.73958 10.68045 0.009466 -0.001383 0.006180
16.14703 15.90946 12.73823 0.014043 -0.003090 -0.011401
1.36890 0.56314 1.55360 0.019697 0.008819 -0.001108
0.89603 3.41402 0.01771 0.020578 -0.000009 0.000860
4.02484 5.41797 5.37741 -0.022213 0.004334 0.012625
3.22009 2.13505 7.87219 0.009468 0.000530 0.021128
5.81016 5.00474 10.58556 0.000654 0.009992 0.000170
17.02781 9.07240 1.25670 0.009840 -0.018096 0.012571
2.75886 9.20880 2.49849 -0.002660 -0.014369 0.001360
2.81383 7.55894 7.26685 0.003814 -0.008597 0.017530
17.12488 8.34540 9.18093 0.014023 0.005483 0.000100
3.96747 11.54650 13.55770 -0.009899 -0.004181 -0.006331
6.42746 10.10940 12.44582 -0.023578 0.017171 -0.019746
16.93259 8.46237 15.28158 -0.005380 0.009922 0.001950
1.42228 12.02678 1.55388 0.015272 -0.007401 -0.003698
4.78429 14.79773 14.00073 0.006096 -0.004529 -0.005624
3.10838 15.32972 11.36903 0.001055 -0.013862 0.013976
3.01722 12.97311 16.24660 0.007530 -0.000251 0.005053
10.47438 5.73595 4.72147 -0.007095 -0.004959 -0.009300
11.51754 4.92591 11.72931 -0.010254 0.016071 0.011182
8.56558 2.89773 15.59677 -0.005650 0.010045 -0.002995
10.13234 11.43667 5.56841 -0.017853 -0.003784 0.005462
5.80554 7.26030 7.40019 -0.009881 0.001507 0.007760
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16.09008 11.82274 11.10995 0.009476 0.001371 0.010211
10.10206 9.15069 13.40895 0.001029 0.033129 0.017760
9.11494 6.41402 16.41460 -0.020377 0.027209 0.042951
15.01321 6.88464 0.63698 -0.035301 0.019540 0.008751
10.65429 7.68532 15.43796 0.005208 -0.004441 -0.001257
12.03100 7.05694 14.47774 -0.001767 0.008108 0.002751
10.87584 5.92141 15.20632 -0.022957 -0.013174 -0.004025
-----------------------------------------------------------------------------------
total drift: 0.072131 -0.033035 0.081213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3283587606 eV
energy without entropy= -2279.3523395501 energy(sigma->0) = -2279.33635236
d Force = 0.5467640E-03[ 0.157E-04, 0.108E-02] d Energy = 0.5356698E-03 0.111E-04
d Force = 0.2989447E+00[ 0.296E+00, 0.301E+00] d Ewald = 0.2989444E+00 0.349E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2329809E-02 (-0.3074959E-01)
number of electron 1204.0000354 magnetization
augmentation part 54.0295977 magnetization
free energy = -0.227933068950E+04 energy without entropy= -0.227935455337E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4983432E-03 (-0.6600545E-03)
number of electron 1204.0000354 magnetization
augmentation part 54.0295719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
0.9014
free energy = -0.227933118784E+04 energy without entropy= -0.227935503695E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7692449E-04 (-0.1998018E-04)
number of electron 1204.0000354 magnetization
augmentation part 54.0295861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
1.0351 1.8144
free energy = -0.227933111092E+04 energy without entropy= -0.227935494403E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3000423E-04 (-0.1411377E-04)
number of electron 1204.0000354 magnetization
augmentation part 54.0294676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.0427 0.9362 0.9362
free energy = -0.227933108092E+04 energy without entropy= -0.227935488109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.3153546E-06 (-0.4317473E-05)
number of electron 1204.0000354 magnetization
augmentation part 54.0294676 magnetization
free energy = -0.227933108123E+04 energy without entropy= -0.227935486970E+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 -89.5005 2 -89.9722 3 -90.3029 4 -88.6712 5 -89.6381
6 -88.9002 7 -90.0149 8 -89.2643 9 -89.2530 10 -88.8353
11 -89.0596 12 -88.8612 13 -89.4073 14 -88.7253 15 -88.5837
16 -89.8745 17 -89.9168 18 -90.1458 19 -91.0071 20 -89.6014
21 -88.6537 22 -89.4816 23 -89.0081 24 -88.1933 25 -90.1240
26 -89.0537 27 -89.2968 28 -90.0624 29 -89.1121 30 -89.1722
31 -87.6857 32 -89.1452 33 -89.3302 34 -89.1554 35 -90.0034
36 -88.8441 37 -88.5420 38 -89.2834 39 -87.9714 40 -90.6596
41 -91.3706 42 -90.9544 43 -90.1135 44 -88.9939 45 -89.8654
46 -89.1961 47 -90.1198 48 -88.5482 49 -90.4895 50 -89.1407
51 -88.8879 52 -89.3194 53 -88.5669 54 -89.3673 55 -89.4620
56 -89.2624 57 -89.2355 58 -88.9719 59 -89.0439 60 -89.4065
61 -89.4686 62 -89.4769 63 -89.7147 64 -89.7815 65 -88.0740
66 -90.4177 67 -90.2056 68 -89.3023 69 -89.8224 70 -54.0445
71 -54.2569 72 -52.8454 73 -53.4220 74 -52.8615 75 -53.3196
76 -53.0840 77 -53.0683 78 -54.7540 79 -52.7253 80 -52.9581
81 -53.3659 82 -53.2323 83 -52.9026 84 -52.8379 85 -53.0941
86 -53.1953 87 -52.2598 88 -52.4809 89 -53.6617 90 -53.0880
91 -52.8054 92 -53.3786 93 -51.8791 94 -53.3756 95 -54.1972
96 -52.8658 97 -53.4169 98 -53.1089 99 -53.3663 100 -53.2757
101 -54.3901 102 -53.1397 103 -53.0858 104 -53.1428 105 -53.3697
106 -53.3427 107 -52.5699 108 -52.8815 109 -52.7195 110 -52.5274
111 -53.1320 112 -52.4149 113 -51.5906 114 -54.5277 115 -52.8281
116 -53.7393 117 -53.1786 118 -52.6598 119 -53.3478 120 -52.8668
121 -52.7921 122 -53.1582 123 -52.6533 124 -53.1171 125 -52.6257
126 -53.6029 127 -53.3859 128 -54.0625 129 -75.2971 130 -75.0345
131 -75.2993 132 -75.4281 133 -75.0720 134 -75.3758 135 -74.9195
136 -75.2349 137 -75.6994 138 -76.5047 139 -75.1810 140 -74.9324
141 -75.5651 142 -75.5575 143 -74.6173 144 -75.6858 145 -75.9690
146 -75.6554 147 -75.9689 148 -77.2774 149 -76.0888 150 -75.5420
151 -75.5153 152 -75.3284 153 -75.1279 154 -75.2150 155 -75.5493
156 -75.5417 157 -75.2876 158 -75.6343 159 -75.5734 160 -75.4347
161 -74.3945 162 -75.1591 163 -71.5356 164 -74.4346 165 -74.9919
166 -74.9870 167 -75.3273 168 -74.8439 169 -75.3909 170 -75.0142
171 -75.2424 172 -74.8913 173 -75.2543 174 -74.9284 175 -75.1519
176 -75.1253 177 -74.6701 178 -73.5083 179 -76.0619 180 -76.0062
181 -76.1005 182 -77.2546 183 -75.6426 184 -75.5292 185 -75.1951
186 -75.4035 187 -75.0845 188 -75.3846 189 -74.1757 190 -75.8337
191 -76.4903 192 -75.7107 193 -74.8969 194 -75.5009 195 -75.0238
196 -75.4024 197 -75.4738 198 -75.4151 199 -75.5001 200 -75.3609
201 -75.2682 202 -75.1186 203 -75.4774 204 -75.4090 205 -75.4340
206 -75.3570 207 -75.1638 208 -75.6308 209 -75.5956 210 -75.3820
211 -75.4247 212 -75.5181 213 -75.3679 214 -75.3297 215 -75.5328
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276 -37.1913 277 -36.8297 278 -37.2303 279 -36.9502 280 -37.0518
281 -36.4963 282 -36.6069 283 -37.2445 284 -37.0859 285 -36.7443
286 -36.8086 287 -36.8291 288 -37.1044 289 -36.1773 290 -36.6217
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296 -37.4006 297 -38.2230 298 -36.9077 299 -37.1141 300 -36.9229
301 -37.1216 302 -37.2741 303 -37.0118 304 -36.9990 305 -37.1732
306 -37.4104 307 -37.1651 308 -36.5691 309 -36.5438 310 -36.6627
311 -36.7791 312 -36.7221 313 -36.8014 314 -36.5966 315 -36.6120
316 -36.6581 317 -36.3183 318 -36.1880 319 -36.5059 320 -37.0517
321 -36.9641 322 -37.1396 323 -36.3303 324 -36.4407 325 -36.4100
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331 -38.0307 332 -36.8473 333 -36.7102 334 -36.8275 335 -37.5618
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371 -39.2027 372 -36.7041 373 -37.0110 374 -39.7500 375 -39.5678
376 -38.9539 377 -39.7452 378 -36.3305 379 -36.4931 380 -36.2017
E-fermi : 0.7889 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5189.09583 -8311.30249 -4971.43469 593.62407 -1727.09772 949.59552
Hartree 13018.31991 10476.01942 12496.92528 399.61947 -1729.68919 457.81599
E(xc) -4966.83859 -4968.48932 -4965.57234 1.39667 0.59548 1.38584
Local -22782.75484-17163.13137-22399.44535 -962.33070 3509.55116 -1332.50499
n-local -577.75787 -581.26116 -541.73542 -14.69410 -3.86113 6.80951
augment 254.66636 256.66248 245.85080 1.03760 -2.26045 -5.07283
Kinetic 19037.30344 19120.90727 18898.48962 -10.28717 -37.14974 -104.91185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5205363 -160.9582787 -227.2852204 8.3658327 10.0884142 -26.8828130
in kB -62.4207330 -51.1251085 -72.1925063 2.6572358 3.2043786 -8.5387763
external PRESSURE = -61.9127826 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
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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-----------------------------------------------------------------------------------------------
-.176E+02 0.154E+02 0.258E+02 -.102E-11 -.711E-14 0.105E-11 0.177E+02 -.154E+02 -.257E+02 -.105E-01 0.143E-02 -.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68162 1.47726 17.06926 -0.007363 0.009745 0.002556
4.50673 1.46255 6.59379 -0.001126 -0.018107 -0.015328
16.86494 4.67876 0.68786 -0.019217 0.010487 0.001154
5.32438 4.11034 5.05597 0.006431 -0.022458 -0.002418
1.69555 1.80838 9.00600 -0.001194 0.004249 0.005807
4.81595 1.78552 13.45731 0.000292 0.001271 0.007579
1.62718 4.66220 10.61223 0.012655 0.003835 -0.001716
4.61421 4.60417 11.99260 0.005019 0.004134 -0.003366
0.28427 7.88401 17.00562 -0.010071 -0.018857 0.007531
4.32813 7.11869 6.15012 0.002485 -0.000365 -0.001799
1.13962 10.22916 2.23176 -0.007849 0.000232 -0.004394
4.18483 9.47746 3.76242 -0.002011 -0.002709 -0.014404
1.46165 6.43963 7.93835 0.024951 0.004041 0.004865
4.93921 6.82482 14.42637 -0.002161 0.009153 0.001110
5.05873 9.96693 13.85972 0.004738 -0.008636 -0.002753
1.35031 13.24675 0.05045 0.000312 0.010855 -0.001992
4.45733 13.76760 7.05497 0.015257 -0.008432 0.001088
1.65044 15.87861 2.19545 -0.001736 -0.013582 -0.002383
4.09546 15.97281 4.65171 -0.002814 -0.009322 -0.001352
1.44083 14.59026 7.97907 -0.016959 -0.016965 -0.001901
4.40168 13.01290 14.78828 0.015536 -0.015813 0.003548
1.57056 16.17936 10.72566 -0.011462 -0.003107 -0.002516
4.60834 15.85378 12.37567 -0.011596 -0.004545 0.000825
6.90175 2.08584 15.69587 0.026664 -0.003473 -0.010830
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7.37514 3.22471 6.01696 -0.019473 0.017072 -0.004193
7.48737 4.98704 5.98704 0.011237 0.012025 0.002605
3.57418 3.11999 15.11060 0.011938 -0.003437 -0.003758
2.48841 2.01724 14.22268 0.000675 -0.007571 0.002173
3.53276 1.38976 15.52110 -0.002006 -0.000389 0.000614
3.33191 7.04115 16.29637 0.001743 0.003132 -0.000457
2.50048 6.44322 14.82759 -0.003474 -0.003682 -0.003200
3.55171 5.35996 15.78321 -0.017858 -0.004934 0.006175
5.14596 8.90061 16.18643 -0.006215 0.009294 -0.006207
4.89937 10.64965 16.36785 0.003001 0.006099 0.000529
3.61089 9.62582 15.68236 -0.007480 -0.007031 0.002272
0.35473 16.21209 6.39599 0.012985 -0.010772 0.010625
2.03486 16.65327 6.74978 0.016147 0.015744 -0.000816
1.66538 15.28985 5.66549 0.001659 0.003655 0.005676
6.21834 7.40489 3.55503 0.013116 -0.020117 -0.001596
7.06986 6.71900 4.94934 0.003945 -0.001171 -0.002733
7.97327 7.38787 3.58092 0.009936 0.011638 0.001707
6.94745 9.66630 16.14890 -0.007554 -0.013677 0.001985
7.75115 10.48810 14.77998 -0.005697 -0.002895 0.003472
8.61249 10.17771 16.28045 -0.012340 0.015339 0.001989
7.20110 14.77427 1.21098 -0.005388 -0.005881 0.000187
6.69014 16.48095 0.99456 0.009008 -0.009238 0.004743
8.42170 16.09590 1.32238 0.005291 0.006564 -0.000586
16.15029 15.87852 7.67890 -0.007812 0.019800 0.000384
15.64503 16.65437 9.16809 -0.001644 0.002241 0.000783
14.48515 16.45840 7.83859 -0.011794 -0.015963 0.002369
12.23360 4.37811 2.49442 0.006714 -0.006815 -0.001329
13.62830 5.50035 2.38274 0.007472 0.005264 0.005103
12.64210 5.14265 0.93807 0.015792 -0.017280 0.009563
16.93440 15.68569 16.79271 -0.012935 0.010045 -0.007447
15.26486 15.05854 16.85355 -0.010490 -0.011352 0.001981
15.70965 16.46848 0.64422 0.001589 -0.003650 -0.003734
14.27465 2.00415 12.57759 -0.018563 0.017503 -0.008410
13.44852 3.05903 13.75060 -0.001900 -0.002070 -0.001317
12.49788 1.87954 12.82521 -0.012399 -0.016177 0.005070
0.92383 7.53828 4.64692 0.013454 0.022328 -0.000903
1.37868 6.07811 3.73592 -0.002511 0.011853 0.003122
16.93006 6.77958 3.48812 0.002121 -0.000617 0.002339
14.55676 9.87260 4.13167 0.006704 -0.004935 0.003508
15.34851 8.33044 4.53538 -0.012113 -0.001815 -0.000018
14.59743 9.30327 5.81431 -0.005462 -0.005941 0.001995
11.32789 14.35021 10.25391 0.009873 -0.003314 -0.002167
10.36430 12.88912 10.09584 0.010950 -0.005813 0.005312
10.41584 13.73145 11.63981 0.009991 -0.008658 -0.006972
15.66632 13.88095 2.26690 0.006342 0.007435 -0.003474
16.01509 12.27233 2.93403 -0.017261 0.015732 0.000960
14.56500 12.51505 1.95203 -0.006129 -0.001456 -0.003992
13.37890 14.38412 12.71129 -0.010721 0.009700 -0.001390
12.99362 16.09616 12.96655 0.007560 0.006039 0.003398
11.76199 15.00128 12.34444 -0.006804 -0.000086 0.005054
3.44414 11.64454 6.29842 -0.007313 -0.010622 -0.002442
5.21672 11.59164 6.11467 -0.010662 0.021110 0.005837
4.47666 11.44820 7.72950 -0.007233 -0.000816 -0.002108
9.15603 8.04003 9.41949 -0.001378 0.011051 0.003690
8.07290 9.17327 8.58008 0.006654 0.007196 0.003566
7.47485 8.20563 9.94855 -0.000692 -0.002575 0.001423
13.31809 16.41044 4.03700 -0.001182 -0.004176 0.001075
14.19503 16.99166 2.61152 0.005629 0.005519 -0.003381
12.98407 0.87116 3.38008 0.010664 -0.002528 0.001706
13.67480 3.91691 6.20332 0.006036 -0.007912 -0.007183
13.67400 4.72235 4.63529 0.013024 -0.017876 0.001620
12.89238 3.13241 4.80573 -0.011580 -0.008024 0.001629
15.80847 6.64656 7.02249 0.006310 -0.002533 0.003525
10.99154 6.30408 8.15085 -0.009375 0.000284 -0.001877
0.65602 9.22501 8.95074 0.011266 -0.002627 -0.005555
16.09046 11.82305 11.10979 0.004367 0.007350 -0.007949
10.10209 9.15111 13.40926 0.000307 -0.030989 -0.015005
9.11422 6.41466 16.41557 0.004610 -0.012057 -0.020159
15.01208 6.88513 0.63698 -0.004695 -0.003004 -0.002158
10.65473 7.68506 15.43792 0.006782 -0.012325 -0.002645
12.03090 7.05759 14.47784 0.000587 -0.001721 0.004988
10.87456 5.92100 15.20612 -0.012852 -0.010298 -0.003989
-----------------------------------------------------------------------------------
total drift: 0.072808 -0.018401 0.074721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3310812315 eV
energy without entropy= -2279.3548697001 energy(sigma->0) = -2279.33901072
d Force = 0.2728689E-02[ 0.140E-02, 0.406E-02] d Energy = 0.2722471E-02 0.622E-05
d Force =-0.5220563E+00[-0.521E+00,-0.523E+00] d Ewald =-0.5220561E+00-0.187E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002722 1 .order -0.002729 -0.004058 -0.001400
(g-gl).g = 0.718E-02 g.g = 0.728E-02 gl.gl = 0.848E-02
g(Force) = 0.728E-02 g(Stress)= 0.000E+00 ortho =-0.577E-04
gamma = 0.84690
trial = 0.56142
opt step = 0.85706 (harmonic = 0.85706) maximal distance =0.00215317
next E = -2279.331456 (d E = -0.00310)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2479427E-03 (-0.8521219E-02)
number of electron 1204.0000352 magnetization
augmentation part 54.0300789 magnetization
free energy = -0.227933132886E+04 energy without entropy= -0.227935507358E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1438489E-03 (-0.1867298E-03)
number of electron 1204.0000352 magnetization
augmentation part 54.0300767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
0.9190
free energy = -0.227933147271E+04 energy without entropy= -0.227935521022E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2166086E-04 (-0.5396596E-05)
number of electron 1204.0000352 magnetization
augmentation part 54.0300848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
1.0132 1.9051
free energy = -0.227933145105E+04 energy without entropy= -0.227935518144E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8282062E-05 (-0.4377165E-05)
number of electron 1204.0000352 magnetization
augmentation part 54.0300848 magnetization
free energy = -0.227933144276E+04 energy without entropy= -0.227935515884E+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 -89.5013 2 -89.9726 3 -90.3030 4 -88.6722 5 -89.6391
6 -88.8990 7 -90.0133 8 -89.2626 9 -89.2528 10 -88.8358
11 -89.0599 12 -88.8608 13 -89.4073 14 -88.7247 15 -88.5824
16 -89.8752 17 -89.9164 18 -90.1468 19 -91.0074 20 -89.6022
21 -88.6550 22 -89.4820 23 -89.0105 24 -88.1913 25 -90.1245
26 -89.0533 27 -89.2954 28 -90.0626 29 -89.1091 30 -89.1700
31 -87.6856 32 -89.1446 33 -89.3285 34 -89.1581 35 -90.0036
36 -88.8438 37 -88.5401 38 -89.2862 39 -87.9734 40 -90.6594
41 -91.3744 42 -90.9551 43 -90.1125 44 -88.9991 45 -89.8658
46 -89.1972 47 -90.1203 48 -88.5481 49 -90.4872 50 -89.1398
51 -88.8891 52 -89.3192 53 -88.5654 54 -89.3662 55 -89.4608
56 -89.2629 57 -89.2359 58 -88.9713 59 -89.0448 60 -89.4054
61 -89.4705 62 -89.4797 63 -89.7146 64 -89.7833 65 -88.0746
66 -90.4172 67 -90.2069 68 -89.3030 69 -89.8225 70 -54.0455
71 -54.2577 72 -52.8458 73 -53.4228 74 -52.8604 75 -53.3193
76 -53.0838 77 -53.0689 78 -54.7534 79 -52.7245 80 -52.9566
81 -53.3668 82 -53.2333 83 -52.9037 84 -52.8391 85 -53.0949
86 -53.1936 87 -52.2586 88 -52.4781 89 -53.6616 90 -53.0882
91 -52.8046 92 -53.3772 93 -51.8815 94 -53.3756 95 -54.1959
96 -52.8651 97 -53.4172 98 -53.1095 99 -53.3663 100 -53.2754
101 -54.3899 102 -53.1410 103 -53.0873 104 -53.1432 105 -53.3718
106 -53.3430 107 -52.5706 108 -52.8798 109 -52.7196 110 -52.5269
111 -53.1319 112 -52.4144 113 -51.5916 114 -54.5305 115 -52.8279
116 -53.7373 117 -53.1783 118 -52.6589 119 -53.3487 120 -52.8667
121 -52.7911 122 -53.1587 123 -52.6545 124 -53.1164 125 -52.6250
126 -53.6040 127 -53.3840 128 -54.0607 129 -75.2980 130 -75.0350
131 -75.3004 132 -75.4291 133 -75.0704 134 -75.3757 135 -74.9185
136 -75.2339 137 -75.7000 138 -76.5033 139 -75.1813 140 -74.9332
141 -75.5659 142 -75.5570 143 -74.6165 144 -75.6863 145 -75.9689
146 -75.6549 147 -75.9685 148 -77.2789 149 -76.0893 150 -75.5415
151 -75.5158 152 -75.3290 153 -75.1294 154 -75.2168 155 -75.5498
156 -75.5416 157 -75.2873 158 -75.6348 159 -75.5735 160 -75.4348
161 -74.3939 162 -75.1578 163 -71.5289 164 -74.4336 165 -74.9907
166 -74.9866 167 -75.3262 168 -74.8448 169 -75.3913 170 -75.0148
171 -75.2415 172 -74.8901 173 -75.2535 174 -74.9346 175 -75.1526
176 -75.1257 177 -74.6672 178 -73.5111 179 -76.0619 180 -76.0070
181 -76.1017 182 -77.2568 183 -75.6418 184 -75.5292 185 -75.1988
186 -75.4032 187 -75.0833 188 -75.3853 189 -74.1775 190 -75.8348
191 -76.4897 192 -75.7118 193 -74.8968 194 -75.5002 195 -75.0213
196 -75.4005 197 -75.4715 198 -75.4150 199 -75.5006 200 -75.3614
201 -75.2675 202 -75.1180 203 -75.4789 204 -75.4101 205 -75.4351
206 -75.3574 207 -75.1627 208 -75.6317 209 -75.5953 210 -75.3803
211 -75.4238 212 -75.5173 213 -75.3682 214 -75.3306 215 -75.5341
216 -75.1743 217 -36.7775 218 -35.8259 219 -35.1575 220 -36.9818
221 -35.7646 222 -37.0714 223 -35.1601 224 -35.0617 225 -35.4549
226 -34.9191 227 -33.9904 228 -35.2904 229 -37.6344 230 -35.2360
231 -35.4320 232 -35.4072 233 -36.6575 234 -36.6379 235 -35.6209
236 -36.0102 237 -35.4123 238 -37.6569 239 -37.9922 240 -36.9313
241 -37.1752 242 -36.7171 243 -37.0812 244 -37.0180 245 -37.0269
246 -36.5764 247 -36.7998 248 -37.2263 249 -37.0851 250 -36.5763
251 -36.8936 252 -36.9112 253 -37.0841 254 -36.1985 255 -36.1297
256 -36.8652 257 -36.9997 258 -36.4540 259 -37.1353 260 -36.0826
261 -37.3333 262 -38.0714 263 -36.8611 264 -37.2436 265 -36.9885
266 -37.1083 267 -37.1608 268 -37.0155 269 -36.8436 270 -37.2110
271 -37.3030 272 -36.9485 273 -37.7399 274 -37.9465 275 -36.9718
276 -37.1936 277 -36.8285 278 -37.2315 279 -36.9502 280 -37.0524
281 -36.4960 282 -36.6031 283 -37.2462 284 -37.0878 285 -36.7444
286 -36.8092 287 -36.8307 288 -37.1015 289 -36.1780 290 -36.6181
291 -36.8870 292 -37.0018 293 -36.3664 294 -37.0586 295 -36.1151
296 -37.4027 297 -38.2241 298 -36.9080 299 -37.1142 300 -36.9229
301 -37.1223 302 -37.2752 303 -37.0124 304 -36.9998 305 -37.1746
306 -37.4134 307 -37.1659 308 -36.5696 309 -36.5424 310 -36.6647
311 -36.7783 312 -36.7213 313 -36.8000 314 -36.5966 315 -36.6118
316 -36.6579 317 -36.3166 318 -36.1884 319 -36.5067 320 -37.0510
321 -36.9665 322 -37.1393 323 -36.3277 324 -36.4396 325 -36.4107
326 -35.5480 327 -35.5306 328 -35.5155 329 -37.6956 330 -38.0637
331 -38.0346 332 -36.8453 333 -36.7099 334 -36.8277 335 -37.5606
336 -37.4360 337 -37.1748 338 -37.1274 339 -37.1358 340 -37.2945
341 -36.4925 342 -36.5848 343 -36.4663 344 -37.1664 345 -37.2100
346 -37.2453 347 -36.6470 348 -36.6688 349 -36.6274 350 -36.6871
351 -36.5921 352 -36.5398 353 -37.0067 354 -36.9400 355 -36.9205
356 -36.5359 357 -36.6381 358 -36.4944 359 -36.8447 360 -36.8581
361 -36.9999 362 -36.4278 363 -36.5215 364 -36.5041 365 -37.4036
366 -37.6063 367 -37.5304 368 -37.1272 369 -37.1926 370 -37.3166
371 -39.1965 372 -36.7055 373 -37.0128 374 -39.7535 375 -39.5761
376 -38.9606 377 -39.7482 378 -36.3258 379 -36.4914 380 -36.1983
E-fermi : 0.7974 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6486 2.00000
2 -21.2122 2.00000
3 -20.6635 2.00000
4 -20.5154 2.00000
5 -20.4994 2.00000
6 -20.4030 2.00000
7 -20.3422 2.00000
8 -20.2582 2.00000
9 -20.2454 2.00000
10 -20.2146 2.00000
11 -20.1920 2.00000
12 -20.1633 2.00000
13 -20.1466 2.00000
14 -20.1069 2.00000
15 -20.0946 2.00000
16 -20.0764 2.00000
17 -20.0221 2.00000
18 -19.9230 2.00000
19 -19.8749 2.00000
20 -19.8315 2.00000
21 -19.8050 2.00000
22 -19.7780 2.00000
23 -19.7425 2.00000
24 -19.7227 2.00000
25 -19.7000 2.00000
26 -19.6762 2.00000
27 -19.6596 2.00000
28 -19.6370 2.00000
29 -19.6238 2.00000
30 -19.6117 2.00000
31 -19.5819 2.00000
32 -19.5630 2.00000
33 -19.5166 2.00000
34 -19.4848 2.00000
35 -19.4707 2.00000
36 -19.4469 2.00000
37 -19.4240 2.00000
38 -19.4020 2.00000
39 -19.3520 2.00000
40 -19.3310 2.00000
41 -19.3078 2.00000
42 -19.3025 2.00000
43 -19.2845 2.00000
44 -19.2792 2.00000
45 -19.2337 2.00000
46 -19.2289 2.00000
47 -19.1954 2.00000
48 -19.1901 2.00000
49 -19.1815 2.00000
50 -19.1459 2.00000
51 -19.1349 2.00000
52 -19.1260 2.00000
53 -19.1094 2.00000
54 -19.0854 2.00000
55 -19.0652 2.00000
56 -19.0519 2.00000
57 -19.0353 2.00000
58 -19.0244 2.00000
59 -19.0129 2.00000
60 -18.9833 2.00000
61 -18.9673 2.00000
62 -18.9500 2.00000
63 -18.9481 2.00000
64 -18.9395 2.00000
65 -18.9047 2.00000
66 -18.8629 2.00000
67 -18.8604 2.00000
68 -18.8520 2.00000
69 -18.8510 2.00000
70 -18.7957 2.00000
71 -18.7926 2.00000
72 -18.7786 2.00000
73 -18.7678 2.00000
74 -18.7381 2.00000
75 -18.7093 2.00000
76 -18.6707 2.00000
77 -18.6401 2.00000
78 -18.6374 2.00000
79 -18.6134 2.00000
80 -18.5732 2.00000
81 -18.4849 2.00000
82 -18.3639 2.00000
83 -18.3328 2.00000
84 -18.3049 2.00000
85 -18.0472 2.00000
86 -17.9784 2.00000
87 -17.1623 2.00000
88 -15.1395 2.00000
89 -13.6172 2.00000
90 -13.5540 2.00000
91 -13.2380 2.00000
92 -13.0530 2.00000
93 -12.9494 2.00000
94 -12.8532 2.00000
95 -12.7723 2.00000
96 -12.7391 2.00000
97 -12.7332 2.00000
98 -12.6762 2.00000
99 -12.6269 2.00000
100 -12.5646 2.00000
101 -12.5264 2.00000
102 -12.4872 2.00000
103 -12.4644 2.00000
104 -12.4253 2.00000
105 -12.4056 2.00000
106 -12.3748 2.00000
107 -12.3431 2.00000
108 -12.3149 2.00000
109 -12.2899 2.00000
110 -12.2720 2.00000
111 -12.2309 2.00000
112 -12.2229 2.00000
113 -12.1988 2.00000
114 -12.1475 2.00000
115 -12.1409 2.00000
116 -12.1097 2.00000
117 -12.1025 2.00000
118 -12.0664 2.00000
119 -12.0466 2.00000
120 -11.9993 2.00000
121 -11.9820 2.00000
122 -11.9458 2.00000
123 -11.9166 2.00000
124 -11.9136 2.00000
125 -11.8895 2.00000
126 -11.8679 2.00000
127 -11.8479 2.00000
128 -11.8320 2.00000
129 -11.8276 2.00000
130 -11.7835 2.00000
131 -11.7553 2.00000
132 -11.7307 2.00000
133 -11.7223 2.00000
134 -11.6810 2.00000
135 -11.6220 2.00000
136 -11.6057 2.00000
137 -11.5967 2.00000
138 -11.5815 2.00000
139 -11.5269 2.00000
140 -11.5136 2.00000
141 -11.4469 2.00000
142 -11.4121 2.00000
143 -11.3929 2.00000
144 -11.3234 2.00000
145 -11.1647 2.00000
146 -11.0634 2.00000
147 -11.0481 2.00000
148 -10.6315 2.00000
149 -10.4823 2.00000
150 -10.3828 2.00000
151 -10.1445 2.00000
152 -10.0948 2.00000
153 -10.0617 2.00000
154 -9.8795 2.00000
155 -9.8303 2.00000
156 -9.8144 2.00000
157 -9.7746 2.00000
158 -9.6486 2.00000
159 -9.5940 2.00000
160 -9.4845 2.00000
161 -9.4733 2.00000
162 -9.4007 2.00000
163 -9.3768 2.00000
164 -9.3334 2.00000
165 -9.3039 2.00000
166 -9.1966 2.00000
167 -9.1809 2.00000
168 -9.1614 2.00000
169 -9.0759 2.00000
170 -8.9856 2.00000
171 -8.9692 2.00000
172 -8.9190 2.00000
173 -8.8800 2.00000
174 -8.8314 2.00000
175 -8.7999 2.00000
176 -8.7297 2.00000
177 -8.6936 2.00000
178 -8.6475 2.00000
179 -8.5837 2.00000
180 -8.4468 2.00000
181 -8.3984 2.00000
182 -8.3268 2.00000
183 -8.2765 2.00000
184 -8.2172 2.00000
185 -8.1855 2.00000
186 -8.1680 2.00000
187 -8.0930 2.00000
188 -8.0792 2.00000
189 -8.0299 2.00000
190 -7.9780 2.00000
191 -7.9566 2.00000
192 -7.9119 2.00000
193 -7.8386 2.00000
194 -7.7782 2.00000
195 -7.7354 2.00000
196 -7.6993 2.00000
197 -7.6599 2.00000
198 -7.6266 2.00000
199 -7.5895 2.00000
200 -7.5674 2.00000
201 -7.5366 2.00000
202 -7.5143 2.00000
203 -7.4789 2.00000
204 -7.4310 2.00000
205 -7.4077 2.00000
206 -7.3364 2.00000
207 -7.3345 2.00000
208 -7.2873 2.00000
209 -7.2622 2.00000
210 -7.2421 2.00000
211 -7.2023 2.00000
212 -7.1848 2.00000
213 -7.1388 2.00000
214 -7.1229 2.00000
215 -7.0860 2.00000
216 -7.0474 2.00000
217 -7.0206 2.00000
218 -6.9871 2.00000
219 -6.9586 2.00000
220 -6.9191 2.00000
221 -6.8835 2.00000
222 -6.8096 2.00000
223 -6.7820 2.00000
224 -6.7446 2.00000
225 -6.7044 2.00000
226 -6.6902 2.00000
227 -6.6833 2.00000
228 -6.6626 2.00000
229 -6.6456 2.00000
230 -6.6030 2.00000
231 -6.5825 2.00000
232 -6.5326 2.00000
233 -6.4969 2.00000
234 -6.4814 2.00000
235 -6.3963 2.00000
236 -6.3590 2.00000
237 -6.3218 2.00000
238 -6.2934 2.00000
239 -6.2196 2.00000
240 -6.1674 2.00000
241 -6.1549 2.00000
242 -6.1241 2.00000
243 -6.0963 2.00000
244 -6.0697 2.00000
245 -6.0454 2.00000
246 -6.0361 2.00000
247 -6.0020 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 1009.63688 1009.63688 1009.63688
Ewald -5189.09104 -8311.47806 -4970.98948 595.56786 -1726.94245 949.87524
Hartree 13018.34843 10475.97358 12497.08608 399.92178 -1729.46635 457.93529
E(xc) -4966.85141 -4968.50141 -4965.58326 1.40631 0.59578 1.38501
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Kinetic 19037.41183 19120.94261 18898.54925 -11.11787 -37.12827 -104.94109
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4936953 -160.9318137 -227.2269693 8.0547816 10.1225153 -26.8775416
in kB -62.4122075 -51.1167024 -72.1740040 2.5584368 3.2152102 -8.5371019
external PRESSURE = -61.9009713 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.895E+01 -.455E+02 -.188E+02 -.103E+02 0.504E+02 0.201E+02 0.139E+01 -.500E+01 -.136E+01 -.187E-04 -.430E-03 0.319E-04
0.108E+02 -.224E+02 -.429E+02 -.111E+02 0.233E+02 0.483E+02 0.390E+00 -.958E+00 -.540E+01 0.155E-03 -.263E-03 -.270E-04
0.102E+02 -.533E+02 0.197E+02 -.106E+02 0.582E+02 -.220E+02 0.400E+00 -.490E+01 0.231E+01 0.328E-03 -.216E-03 0.174E-03
0.344E+02 0.183E+02 0.169E+02 -.387E+02 -.212E+02 -.184E+02 0.425E+01 0.291E+01 0.151E+01 0.280E-03 -.385E-03 0.138E-03
0.233E+02 -.579E+02 -.645E+02 -.218E+02 0.623E+02 0.709E+02 -.147E+01 -.447E+01 -.637E+01 0.504E-03 0.321E-03 0.339E-03
0.790E+01 0.238E+02 -.406E+02 -.117E+02 -.271E+02 0.430E+02 0.378E+01 0.334E+01 -.238E+01 0.948E-04 -.234E-04 -.194E-03
-.337E+02 -.597E+02 -.103E+02 0.371E+02 0.640E+02 0.915E+01 -.341E+01 -.430E+01 0.114E+01 -.216E-03 -.137E-03 -.225E-04
-.220E+02 -.220E+01 0.910E+02 0.208E+02 0.486E+01 -.988E+02 0.118E+01 -.264E+01 0.778E+01 -.802E-04 -.378E-04 0.113E-03
0.176E+01 0.103E+03 0.408E+02 -.187E+01 -.110E+03 -.442E+02 0.105E+00 0.763E+01 0.337E+01 0.399E-03 0.120E-02 0.391E-03
-.290E+02 0.487E+02 0.639E+02 0.316E+02 -.529E+02 -.707E+02 -.259E+01 0.412E+01 0.673E+01 -.279E-03 0.707E-03 0.780E-03
-.574E+02 0.482E+02 0.108E+02 0.636E+02 -.526E+02 -.134E+02 -.622E+01 0.444E+01 0.260E+01 0.533E-04 0.409E-03 0.170E-03
0.370E+02 -.318E+02 0.122E+02 -.408E+02 0.360E+02 -.119E+02 0.386E+01 -.415E+01 -.381E+00 0.103E-03 0.125E-02 0.220E-03
-.206E+02 -.297E+01 0.601E+02 0.237E+02 0.387E+01 -.645E+02 -.310E+01 -.904E+00 0.447E+01 0.810E-03 0.774E-03 -.339E-03
0.188E+02 0.428E+02 0.100E+02 -.216E+02 -.478E+02 -.111E+02 0.283E+01 0.498E+01 0.104E+01 0.430E-03 0.997E-04 0.230E-03
-----------------------------------------------------------------------------------------------
-.178E+02 0.155E+02 0.257E+02 -.533E-12 0.205E-11 -.817E-12 0.179E+02 -.155E+02 -.256E+02 -.195E-02 0.545E-02 -.974E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68164 1.47736 17.06956 -0.008296 0.010816 -0.001904
4.50638 1.46239 6.59389 0.004728 -0.018982 -0.016512
16.86535 4.67851 0.68801 -0.029849 0.018427 -0.002113
5.32408 4.11030 5.05618 0.009912 -0.022099 -0.005778
1.69557 1.80843 9.00613 -0.001108 0.005667 0.005606
4.81590 1.78541 13.45715 0.002618 0.012107 0.011207
1.62726 4.66225 10.61217 0.014137 0.002360 0.002133
4.61417 4.60433 11.99263 0.008111 0.001936 -0.006087
0.28419 7.88411 17.00556 -0.011662 -0.027109 0.010475
4.32807 7.11873 6.15010 0.003441 -0.001415 -0.001061
1.13976 10.22906 2.23191 -0.010846 0.000594 -0.006570
4.18491 9.47748 3.76246 -0.010212 -0.005451 -0.013762
1.46156 6.43962 7.93834 0.030265 0.006111 0.010835
4.93921 6.82476 14.42652 -0.000239 0.008605 -0.001219
5.05868 9.96698 13.85962 0.005005 -0.010840 -0.004075
1.35037 13.24657 0.05041 -0.000442 0.016698 -0.002475
4.45739 13.76779 7.05503 0.015406 -0.012177 0.001241
1.65034 15.87861 2.19550 -0.000812 -0.016222 -0.004341
4.09559 15.97260 4.65153 -0.009197 -0.005504 0.006680
1.44076 14.59010 7.97903 -0.014234 -0.017665 0.000024
4.40201 13.01282 14.78842 0.010356 -0.019033 -0.001064
1.57071 16.17933 10.72560 -0.014577 -0.002358 -0.001044
4.60824 15.85374 12.37564 -0.010781 -0.003319 0.001792
6.90187 2.08574 15.69581 0.031509 -0.000216 -0.011039
9.97817 1.57018 6.54072 -0.001160 0.004709 -0.001805
7.04808 5.21328 2.94542 -0.024442 0.009911 0.001663
9.73310 4.03298 4.27980 0.014525 0.025412 0.014106
7.26657 1.43565 8.43235 -0.006809 0.010620 0.002692
9.87606 2.01356 14.62022 -0.003439 -0.034824 0.029740
7.51028 4.31778 9.99706 -0.014578 -0.004059 -0.035785
9.79581 4.34566 12.43655 -0.017436 0.040879 0.027754
7.20654 6.97989 0.32912 0.016232 -0.009662 0.005932
9.96763 7.32225 5.65934 -0.011375 0.007811 -0.007643
6.96269 9.86689 2.01660 -0.002233 0.009208 0.001223
9.71542 10.14455 3.88901 0.002113 -0.004091 -0.001789
7.63070 6.83369 7.90065 0.021915 0.006757 -0.005706
7.61362 11.15716 11.31644 -0.020318 0.003483 0.008176
10.24266 11.34792 12.86508 -0.025429 -0.037599 0.001932
7.15788 12.17287 16.60641 0.007579 -0.011069 0.000838
10.21336 13.22146 6.58870 -0.009720 -0.001856 0.002098
7.07942 15.94955 3.33374 -0.024317 -0.000260 0.010519
9.95174 15.95806 4.69915 0.003749 -0.003272 0.002560
7.43880 13.62692 8.61748 0.000314 -0.020229 0.007321
10.19899 13.76394 14.77274 -0.026550 -0.015375 0.029646
7.31857 16.12220 10.60425 0.010404 -0.006074 -0.006368
9.54680 16.47735 13.01557 0.005042 0.028311 0.003975
12.33652 1.11914 16.71685 0.004357 0.009338 0.016340
15.96500 1.27609 7.52913 0.000642 -0.014881 -0.007065
14.06348 3.21924 1.49157 0.003306 0.008416 -0.010745
15.37577 2.95179 4.65569 -0.013690 0.002738 -0.000803
12.91067 1.76499 8.96279 0.007806 -0.007712 -0.003083
15.45788 0.11039 15.57543 0.000918 0.000640 0.007132
13.01601 3.83276 11.43490 0.056890 -0.008243 -0.010562
15.89010 4.97744 12.26850 0.002016 -0.000790 -0.015525
13.24664 7.99102 16.96672 0.001186 -0.000907 0.008051
16.98395 5.47703 5.58052 -0.003378 -0.010501 0.000324
12.10897 10.52420 1.53760 0.003900 -0.001321 0.013806
16.77390 10.26796 5.16461 -0.014496 -0.016028 -0.016403
15.27503 8.13241 14.39353 0.000224 0.000191 0.006447
12.33227 12.11191 11.09914 -0.005466 -0.006389 -0.025527
14.90024 11.23191 12.94096 0.007234 -0.002129 -0.001257
12.59598 13.54241 16.82973 -0.000353 -0.026252 0.012381
16.00222 13.03517 6.79896 0.012416 0.006689 0.013750
11.91327 16.22826 2.01614 -0.013599 0.013281 0.010875
14.32501 13.38094 4.30935 0.023727 -0.024416 0.012200
13.14481 13.22410 8.48924 -0.019892 -0.001077 0.026406
15.63005 13.24336 15.27740 0.006657 -0.001693 -0.008164
13.60241 15.74049 10.68042 0.009696 -0.022473 0.004144
16.14773 15.90918 12.73788 0.005106 0.008540 0.000809
1.36983 0.56341 1.55337 -0.006826 0.002108 0.017750
0.89684 3.41472 0.01814 0.011965 -0.016432 -0.001661
4.02427 5.41753 5.37805 -0.004067 0.016663 -0.003658
3.22083 2.13506 7.87314 -0.012537 0.006631 -0.001371
5.81058 5.00505 10.58532 -0.014825 0.002542 0.004431
17.02813 9.07096 1.25708 0.001330 0.019435 0.000202
2.75801 9.20863 2.49850 0.022197 -0.001711 0.007300
2.81460 7.55901 7.26741 -0.018738 -0.003816 0.004031
17.12651 8.34515 9.18034 -0.026422 -0.001166 0.026704
3.96741 11.54543 13.55743 0.000191 0.014568 0.003260
6.42634 10.11029 12.44481 0.006581 0.005573 0.001182
16.93267 8.46309 15.28210 -0.004690 0.000645 -0.014409
1.42310 12.02654 1.55374 -0.006617 0.000875 0.004043
4.78465 14.79767 14.00072 -0.005455 0.005068 0.000729
3.10771 15.32909 11.36942 0.019740 -0.003025 -0.000547
3.01780 12.97284 16.24670 -0.004112 -0.006959 -0.000285
10.47420 5.73629 4.72100 0.000281 -0.008714 0.008446
11.51863 4.92589 11.72951 -0.028289 0.005884 -0.004718
8.56647 2.89761 15.59695 -0.013713 0.003094 0.004276
10.13138 11.43623 5.56860 0.011328 0.006663 -0.004481
5.80499 7.26034 7.40058 0.000061 0.000700 0.001177
6.49260 6.73280 15.63871 -0.005970 -0.010813 0.003031
6.87015 12.24687 9.86557 -0.000129 0.027801 -0.010150
8.79140 12.86168 15.55054 0.021841 0.018128 0.003565
15.84710 1.40118 5.61599 0.015963 0.001769 0.003607
15.28957 2.50729 2.73982 -0.000615 -0.004247 0.005626
14.67183 2.28487 8.42469 -0.017057 0.006585 0.008068
11.65447 1.98535 7.42451 0.001339 -0.000436 -0.000779
12.71609 0.09513 9.91341 -0.006183 0.023977 -0.002565
15.39301 6.29864 13.67364 0.005342 0.005038 0.011251
13.58302 0.33589 15.54834 0.002964 0.008503 -0.003141
11.74917 6.96336 7.69357 0.019455 -0.001551 -0.030647
14.66516 9.36264 13.06339 0.002988 0.006161 -0.010422
11.76407 11.90505 0.26422 0.004206 0.021529 -0.006961
15.56424 14.23329 5.45554 -0.013536 0.013532 -0.007009
12.61155 14.61638 1.28298 0.006762 -0.009111 -0.006608
16.37014 14.34489 13.83346 -0.004250 -0.013757 0.001415
6.80348 4.15109 6.15309 -0.004828 -0.028205 0.001321
3.47829 2.10733 14.69239 -0.000883 -0.009676 0.007206
3.42588 6.39197 15.41931 -0.001731 -0.005453 -0.001209
4.70510 9.79152 15.72394 0.008338 -0.016292 0.005390
1.35449 15.81287 6.58326 -0.023447 -0.012233 -0.011625
7.08447 6.80858 3.86111 -0.028538 -0.000027 0.000217
7.63009 10.46387 15.87026 0.017046 0.013478 -0.002543
7.38167 15.83137 1.55132 -0.020160 0.018155 -0.012374
15.53409 16.68624 8.07409 0.014246 -0.011697 -0.007358
13.07029 4.71570 1.85941 -0.008042 -0.008132 -0.013897
15.87319 15.96089 16.82757 0.018253 0.017775 0.005839
13.34901 2.56889 12.76977 0.028892 0.004965 -0.006614
0.54676 6.59105 4.24076 0.009419 -0.015410 -0.016778
15.17756 9.35886 4.88117 -0.004745 -0.004256 -0.012361
11.02725 13.44488 10.78097 -0.013287 0.002444 0.010934
15.20743 12.98340 2.70564 0.019343 -0.022396 0.013396
12.81791 15.23687 12.30118 0.018498 -0.013556 -0.006565
4.39531 11.94772 6.75102 0.009410 -0.002393 -0.001803
8.12574 8.18782 9.06344 0.008326 -0.000681 -0.000416
13.21778 16.99140 3.11073 -0.003696 0.010882 -0.002571
13.75150 3.74007 5.12404 0.007108 0.010751 0.006885
11.39631 6.87420 15.36137 -0.007244 0.025342 0.021738
4.66549 2.61204 5.41771 -0.001718 0.012821 0.006642
5.77303 4.25666 3.44908 0.002185 0.004720 0.007459
0.36050 1.70349 8.04667 0.000456 0.001106 -0.001528
1.81957 0.51632 10.02862 0.003494 0.008951 -0.004801
4.77236 3.00435 12.35698 -0.003813 0.003394 -0.004332
1.52672 3.13956 9.99224 0.001059 -0.010262 -0.004065
4.97429 5.60550 13.25857 0.001980 0.002708 0.004467
2.98163 4.80194 11.55281 0.000159 0.001249 -0.004314
16.33358 1.35581 16.31360 -0.003054 -0.010400 -0.001403
16.80732 6.21995 0.10110 0.008460 0.010054 -0.005144
4.30956 8.25926 4.90490 -0.000005 -0.015479 0.011907
5.61393 9.67633 2.97727 0.017761 -0.002373 -0.016661
0.94966 5.35196 6.79800 -0.004637 -0.010626 -0.006529
1.86242 5.68646 9.33542 0.001009 0.004459 -0.004007
4.77898 8.27684 13.59180 -0.000245 -0.001851 0.004987
0.08161 7.34974 8.20013 0.006523 -0.006613 -0.006857
4.25727 14.64894 5.62055 0.002682 0.006906 -0.015561
1.62692 14.74838 0.95386 0.000241 0.002970 0.000811
4.09274 0.12599 5.64729 -0.001462 0.011381 0.015763
5.59332 16.04788 3.85180 0.030723 0.002155 -0.013958
2.98269 15.90240 3.38418 -0.002862 -0.003597 -0.003142
3.06472 14.08959 7.95707 -0.008921 0.005497 0.011401
0.21167 13.47284 7.69814 0.013923 0.017234 0.002772
1.09502 15.18127 9.47472 0.004594 -0.000961 0.002790
4.58457 0.31206 12.77263 0.000022 -0.022826 -0.013120
5.89807 15.70924 11.31315 -0.008275 -0.000362 0.005707
16.99314 13.12080 16.34798 -0.000392 -0.004810 0.000774
9.66572 2.86221 5.50464 -0.009283 -0.008185 0.002686
8.38540 4.27283 3.34274 -0.004051 -0.013784 -0.002390
8.64407 1.32302 7.49328 -0.005236 -0.000726 -0.002353
5.93860 1.22060 7.42766 -0.001003 -0.003240 0.004553
7.25328 0.28639 9.61085 -0.004444 0.000884 0.001467
10.18403 2.84133 13.23278 0.007368 0.005311 -0.028039
7.21716 2.88417 9.17938 -0.003586 -0.001062 -0.002332
9.17306 5.36117 13.46380 0.024040 -0.031462 -0.031270
8.74021 4.08739 11.06005 0.025884 -0.001979 0.022588
6.28209 1.78153 14.19407 -0.000328 0.006464 -0.006519
6.86461 5.66175 1.35001 -0.000535 0.002220 -0.009656
9.82696 8.66796 4.68108 0.001229 0.006106 -0.002612
7.01544 8.40480 1.17087 -0.000242 0.005739 0.005358
10.89509 10.31090 2.69510 0.000778 -0.000283 0.000268
8.26416 10.07911 3.09544 0.001483 -0.000806 0.002035
8.64914 6.95733 6.58475 -0.005842 0.000557 0.010572
7.86669 5.42194 8.76679 -0.004550 -0.005013 0.007155
10.11246 10.02547 13.82955 -0.007487 0.092697 0.024349
10.84066 12.60158 13.72957 0.022473 -0.003857 -0.003498
11.31421 10.92765 11.66115 0.007276 0.006245 0.011121
8.79558 11.85260 12.25602 0.004763 0.009272 0.006352
8.83715 6.90543 0.05767 -0.040737 0.045255 0.067152
6.85089 11.17771 1.08619 0.004011 -0.012284 0.010631
10.24991 14.59137 5.57320 0.002005 0.001682 0.001688
10.20316 0.18270 5.57441 -0.006652 -0.001042 -0.002707
10.65774 16.00161 3.18687 0.008983 -0.003109 -0.013025
8.27917 15.90579 4.36799 -0.004317 -0.008326 0.003114
8.80687 13.35273 7.58820 0.008196 0.006188 -0.004823
5.99594 14.01392 7.74582 -0.022812 0.006164 -0.015211
9.76005 15.06893 13.84015 0.009268 0.007244 -0.011629
7.79952 14.91046 9.58531 0.003200 0.009104 0.005420
9.35905 0.50050 14.14739 0.006930 -0.007953 -0.007801
8.38043 16.34722 11.84478 0.002201 -0.001119 0.002004
5.77755 12.64459 15.63574 -0.017973 0.010694 -0.014300
11.64822 0.15537 0.75805 0.005096 -0.000456 -0.018145
13.23265 2.25226 0.49123 -0.010203 -0.018793 -0.014235
16.60818 4.04067 4.87184 -0.000082 0.003444 -0.001903
12.63510 3.00868 10.03571 -0.001277 0.000360 0.003138
0.20198 5.10769 11.38942 -0.016671 0.003033 0.020091
14.52162 4.69542 11.34227 -0.023638 -0.013890 0.000952
11.18348 1.77292 15.72827 0.008635 -0.005709 0.001435
14.26939 7.42051 0.97751 -0.023004 0.022154 0.010174
12.44735 9.22737 0.54412 0.002107 0.002893 -0.000016
16.41722 11.63885 6.02712 -0.007460 0.006743 -0.004909
0.40032 10.55793 3.71588 0.006260 0.002785 0.000738
15.60105 6.09358 6.23493 -0.007573 0.011076 0.015839
11.21182 7.77239 6.64866 -0.001178 -0.001240 0.016712
15.25808 11.84727 14.44628 -0.003015 0.003212 -0.000207
16.25453 11.51697 12.01625 -0.006063 0.002162 0.025814
13.64274 12.01184 12.14751 0.003080 -0.001016 0.004249
14.11325 8.32020 15.60105 0.002967 -0.002086 -0.004035
12.19140 6.80332 16.55776 -0.016754 -0.011982 -0.020120
14.55871 12.90534 7.66199 0.006688 -0.004675 -0.012828
11.71458 13.31055 7.50204 -0.001898 0.002680 -0.008083
12.94541 11.95818 9.54980 0.000263 0.007309 -0.004230
13.49804 14.57557 9.42560 0.005889 0.005907 -0.000671
15.84791 17.04431 13.95530 -0.000947 0.002227 0.001192
0.45349 16.23712 11.96249 -0.001128 -0.002569 0.006244
15.13128 15.96895 11.39960 -0.009724 0.003281 -0.005656
14.18087 13.48299 16.15493 -0.000584 -0.003067 0.000114
11.53614 14.15974 15.70961 0.007578 0.013636 -0.005148
16.91774 4.76106 2.16657 0.005704 -0.002989 0.007217
1.64376 0.97360 16.06873 0.001831 0.004643 0.000600
3.91760 10.73070 4.49695 0.006941 0.005336 0.007716
0.19997 8.00273 10.18823 0.008670 0.002456 -0.001948
1.73979 7.63036 17.04427 0.004790 0.008968 0.000885
16.09381 8.72281 9.16653 0.012584 -0.011206 -0.005087
6.99190 0.78858 16.44515 -0.011226 -0.005827 -0.001167
5.93855 2.95226 16.44986 -0.002581 0.004147 0.010216
10.71337 3.40203 3.34451 -0.011092 0.001394 -0.008366
8.33461 10.09333 10.58127 0.004184 -0.000121 -0.017616
7.02396 13.34252 0.42056 0.008392 0.005317 0.002028
10.76066 16.83662 12.26665 -0.001005 0.004387 0.005478
15.37176 4.08861 0.47075 0.008684 -0.010686 0.005383
16.11599 3.76826 13.11375 -0.004377 0.002741 0.003737
0.58562 9.55313 6.01619 0.008127 0.009453 0.013339
13.32303 10.73005 2.36981 -0.002004 0.009253 -0.004980
12.14394 7.62948 8.47470 -0.000390 0.003711 0.008213
12.58084 6.34372 7.31367 -0.013988 0.006482 0.005481
13.13940 14.26420 4.11933 -0.015507 0.009301 -0.003483
0.52191 15.53290 3.10276 0.002707 -0.007114 -0.008727
13.78079 12.13012 4.91359 -0.004378 0.004829 -0.004385
0.91443 1.01086 2.45938 0.007141 -0.007368 -0.003338
1.86452 3.64173 0.50462 0.010301 0.018014 0.004010
3.25604 4.95477 6.01859 -0.013314 -0.017027 0.007014
2.80458 2.99315 7.30556 0.012809 -0.007646 -0.000043
5.99657 6.08919 10.70486 0.013039 -0.002672 -0.008045
16.22268 9.73824 0.90033 0.008157 -0.014259 0.001592
2.40010 8.16947 2.62320 -0.014021 0.004282 -0.002627
2.23078 8.28921 6.67370 0.010774 -0.000322 -0.000491
2.89331 11.34236 13.72130 0.001688 -0.013755 -0.002543
5.79477 9.59988 11.68173 -0.008417 -0.005948 -0.005918
0.58742 8.18028 14.59719 0.001571 0.005565 0.000903
0.82778 12.58688 2.29801 0.003582 -0.007677 -0.002852
5.85836 14.87619 14.26128 0.010199 0.019542 0.003559
2.68374 14.45761 11.90356 -0.015879 -0.008450 -0.005834
3.07411 11.87350 16.39601 -0.009867 0.000129 0.000687
10.74162 6.07621 3.69959 0.003716 0.009300 -0.005179
11.31190 5.46066 10.78449 0.014372 -0.004240 -0.005149
8.46567 3.88329 15.09243 0.019528 -0.008737 0.000709
11.18252 11.09972 5.67712 -0.009532 0.010910 0.001049
5.85833 8.36518 7.51179 0.010479 -0.005452 0.005724
6.81085 5.67807 15.49405 -0.009611 0.007193 -0.003573
6.40823 11.44526 9.25423 -0.005272 -0.008786 -0.002064
9.37080 11.92653 15.66500 0.002726 -0.004467 0.003572
16.81885 1.05499 5.21517 -0.018793 0.015729 0.000659
15.21544 1.41293 2.67491 -0.012856 0.008372 -0.005293
14.57843 3.31161 8.03371 0.013455 0.007767 -0.007225
12.34423 1.78211 6.58030 0.000401 -0.000434 -0.001863
11.93144 16.69303 9.30315 -0.005136 -0.014157 0.002018
15.90924 5.79660 14.51924 -0.006893 0.009402 -0.001057
13.37148 0.87443 14.60836 0.006664 -0.003720 0.000741
13.57396 9.17664 13.06683 -0.005613 -0.016854 0.001964
11.56154 11.33018 16.49156 -0.010790 -0.011599 -0.011380
15.12500 15.14870 5.87360 0.010712 -0.013613 0.001850
12.37557 13.85907 2.05167 -0.000608 -0.002020 -0.000610
16.66624 13.52150 13.15510 -0.003500 0.009668 0.004142
2.37568 1.03672 1.51288 0.005655 0.009698 0.000027
1.04465 3.64344 16.09522 -0.000315 0.004693 0.003206
3.51865 5.61226 4.41665 0.002753 -0.013418 -0.001790
3.92806 2.60511 8.58622 0.014595 0.009004 0.004133
5.22414 4.92634 9.64867 0.006844 -0.002316 0.005349
16.55130 8.49044 2.06696 -0.009211 -0.017616 0.006355
3.25352 9.20987 1.50682 -0.007596 0.005398 0.010926
3.19699 8.14407 8.12353 0.012167 0.008054 -0.001178
4.06199 11.90662 12.51963 0.005649 -0.004310 0.001825
7.15377 9.31333 12.70352 -0.009429 0.014335 0.001412
17.02586 9.56319 15.36032 0.012044 0.012196 0.007130
2.46768 12.22170 1.87336 0.010762 0.016497 0.000074
4.29177 15.46684 14.73665 -0.004606 -0.002618 0.001645
3.55326 14.89533 10.45514 -0.010631 0.003357 0.000649
3.66447 13.35207 17.06657 0.003539 -0.004985 0.000737
11.45217 5.49058 5.17985 -0.005026 0.010575 -0.001436
11.78584 5.71438 12.45595 0.015334 0.000278 0.001690
8.90337 3.07681 16.63152 0.011458 0.001662 0.000853
9.59590 10.83311 6.32667 -0.005196 -0.010568 0.004130
5.27498 6.95826 8.32875 -0.004104 -0.000508 -0.002518
7.28145 7.28620 15.09199 0.010309 0.002780 -0.002535
6.00345 12.80287 10.27936 0.006793 -0.009368 0.001860
8.25932 12.67906 14.59043 -0.009552 -0.001980 -0.014503
15.12256 0.61331 5.33707 -0.012372 -0.014448 -0.002547
16.30722 2.73803 2.37812 -0.004716 0.005989 0.003893
15.11944 2.42958 9.42856 0.008082 0.003606 0.004173
11.59454 3.09304 7.43434 0.011812 0.006048 0.001493
12.11687 0.45170 10.77576 0.004551 -0.012468 -0.000840
14.34541 5.93849 13.76488 -0.000085 -0.010492 -0.007284
13.17627 16.45760 15.35259 -0.016467 -0.011409 -0.006552
15.01641 8.98558 12.08563 -0.007496 -0.001152 -0.002478
10.78370 12.34944 0.53389 -0.004811 -0.015769 0.006734
16.44306 14.51861 4.85889 0.011351 0.006236 -0.004475
13.68530 14.81471 1.45943 -0.002544 0.009397 0.008787
0.17994 14.70155 14.29051 0.003543 0.010229 -0.000825
6.48513 4.17841 7.20103 0.002230 0.004933 0.000547
7.37468 3.22488 6.01693 -0.021153 0.022552 -0.005045
7.48772 4.98724 5.98713 0.011534 0.015172 0.002074
3.57465 3.11984 15.11054 0.010258 -0.001746 -0.004110
2.48852 2.01683 14.22284 -0.001307 -0.004788 0.000611
3.53252 1.38980 15.52111 0.000323 -0.001086 0.000928
3.33211 7.04119 16.29635 -0.000222 0.003274 -0.001059
2.50038 6.44290 14.82749 -0.002334 -0.000873 -0.002370
3.55104 5.35994 15.78331 -0.015377 -0.005537 0.006608
5.14571 8.90081 16.18637 -0.005842 0.011388 -0.008402
4.89967 10.64964 16.36782 -0.000530 0.007650 0.000355
3.61085 9.62535 15.68244 -0.010941 -0.003362 0.001927
0.35501 16.21158 6.39612 0.013467 -0.007327 0.012424
2.03517 16.65356 6.74967 0.018942 0.018891 0.000794
1.66516 15.28996 5.66558 0.005094 0.003699 0.006710
6.21846 7.40440 3.55493 0.018085 -0.021942 -0.000107
7.06983 6.71897 4.94932 0.005815 -0.001137 -0.004201
7.97338 7.38828 3.58102 0.013864 0.011248 0.000202
6.94728 9.66593 16.14890 -0.009624 -0.015373 0.003170
7.75114 10.48806 14.78019 -0.007396 -0.003435 -0.000984
8.61224 10.17833 16.28044 -0.014804 0.012842 0.002180
7.20069 14.77428 1.21103 -0.001914 -0.008161 -0.000354
6.69030 16.48079 0.99450 0.010983 -0.010982 0.007807
8.42166 16.09631 1.32237 0.008664 0.003783 -0.000972
16.15009 15.87891 7.67886 -0.008632 0.022813 0.001490
15.64509 16.65437 9.16809 -0.003114 0.003238 0.000295
14.48500 16.45772 7.83862 -0.013515 -0.012470 0.002873
12.23365 4.37775 2.49430 0.005704 -0.005382 0.001775
13.62853 5.50039 2.38266 0.008061 0.008111 0.008948
12.64250 5.14216 0.93815 0.015121 -0.015913 0.010548
16.93420 15.68617 16.79260 -0.014266 0.007019 -0.008696
15.26464 15.05840 16.85362 -0.011729 -0.013985 0.001622
15.70991 16.46838 0.64415 -0.001377 -0.003105 -0.003065
14.27438 2.00461 12.57742 -0.023881 0.018823 -0.008630
13.44874 3.05896 13.75051 -0.005692 -0.001293 0.000376
12.49777 1.87911 12.82529 -0.017729 -0.017783 0.005979
0.92433 7.53865 4.64678 0.011518 0.025477 0.000858
1.37855 6.07849 3.73589 -0.002662 0.011919 0.005284
16.93019 6.77930 3.48807 0.001796 0.002773 0.004627
14.55691 9.87242 4.13158 0.008866 -0.005405 0.007963
15.34793 8.33028 4.53529 -0.008875 0.001811 0.002009
14.59726 9.30298 5.81433 -0.004036 -0.003950 0.001379
11.32815 14.35013 10.25398 0.010110 -0.002158 -0.004519
10.36433 12.88884 10.09598 0.011607 -0.006016 0.002671
10.41619 13.73110 11.63957 0.007981 -0.006420 -0.005593
15.66669 13.88099 2.26695 0.004901 0.012228 -0.006815
16.01482 12.27263 2.93410 -0.021460 0.019063 -0.000508
14.56491 12.51487 1.95214 -0.008269 -0.000183 -0.008502
13.37857 14.38425 12.71141 -0.011739 0.014189 -0.004834
12.99412 16.09624 12.96654 0.004005 0.008618 0.005379
11.76181 15.00097 12.34458 -0.005898 0.004566 0.004581
3.44402 11.64403 6.29836 -0.009112 -0.007742 -0.002923
5.21655 11.59226 6.11472 -0.012887 0.020685 0.007739
4.47643 11.44813 7.72942 -0.006841 0.000027 -0.001942
9.15610 8.04055 9.41965 -0.004294 0.008189 0.002410
8.07332 9.17341 8.58017 0.003469 0.006855 0.004185
7.47484 8.20540 9.94863 -0.000380 -0.000677 0.000084
13.31789 16.41046 4.03697 0.000781 -0.005411 0.000503
14.19509 16.99209 2.61143 0.005823 0.001682 -0.003236
12.98461 0.87115 3.38019 0.007605 -0.004735 0.000431
13.67498 3.91680 6.20313 0.005622 -0.009095 -0.006110
13.67453 4.72202 4.63539 0.010114 -0.018326 0.000189
12.89214 3.13222 4.80589 -0.015110 -0.009899 -0.000834
15.80873 6.64652 7.02264 0.001756 -0.014411 -0.013411
10.99133 6.30381 8.15071 -0.010939 0.003241 -0.000098
0.65629 9.22506 8.95076 0.013685 -0.001608 -0.008422
16.09066 11.82321 11.10970 0.001612 0.010651 -0.017916
10.10211 9.15133 13.40942 -0.000022 -0.064753 -0.032300
9.11383 6.41500 16.41608 0.017695 -0.032560 -0.053169
15.01149 6.88539 0.63699 0.010966 -0.014612 -0.007767
10.65496 7.68492 15.43790 0.007513 -0.016329 -0.003397
12.03084 7.05793 14.47790 0.001898 -0.006791 0.005996
10.87389 5.92079 15.20602 -0.007484 -0.008666 -0.003969
-----------------------------------------------------------------------------------
total drift: 0.077280 -0.027482 0.077638
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3314427648 eV
energy without entropy= -2279.3551588408 energy(sigma->0) = -2279.33934812
d Force = 0.3501209E-03[-0.368E-04, 0.737E-03] d Energy = 0.3615333E-03-0.114E-04
d Force =-0.2744162E+00[-0.274E+00,-0.275E+00] d Ewald =-0.2744166E+00 0.419E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1406425E-02 (-0.2339264E-01)
number of electron 1204.0000349 magnetization
augmentation part 54.0293152 magnetization
free energy = -0.227933285747E+04 energy without entropy= -0.227935659807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4508805E-03 (-0.5970848E-03)
number of electron 1204.0000349 magnetization
augmentation part 54.0295242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
0.9334
free energy = -0.227933330835E+04 energy without entropy= -0.227935701173E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6293831E-04 (-0.2122794E-04)
number of electron 1204.0000349 magnetization
augmentation part 54.0298093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3663
1.0605 1.6720
free energy = -0.227933324541E+04 energy without entropy= -0.227935693252E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2549226E-04 (-0.1021915E-04)
number of electron 1204.0000349 magnetization
augmentation part 54.0294986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
2.1286 0.9398 0.9398
free energy = -0.227933321992E+04 energy without entropy= -0.227935688942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.9423966E-06 (-0.2975265E-05)
number of electron 1204.0000349 magnetization
augmentation part 54.0294986 magnetization
free energy = -0.227933321898E+04 energy without entropy= -0.227935688003E+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 -89.5014 2 -89.9728 3 -90.3081 4 -88.6736 5 -89.6369
6 -88.8988 7 -90.0158 8 -89.2614 9 -89.2548 10 -88.8351
11 -89.0616 12 -88.8635 13 -89.4067 14 -88.7246 15 -88.5827
16 -89.8757 17 -89.9169 18 -90.1478 19 -91.0122 20 -89.6012
21 -88.6533 22 -89.4825 23 -89.0073 24 -88.1896 25 -90.1237
26 -89.0539 27 -89.2940 28 -90.0621 29 -89.1066 30 -89.1683
31 -87.6718 32 -89.1402 33 -89.3318 34 -89.1581 35 -90.0052
36 -88.8456 37 -88.5413 38 -89.2838 39 -87.9799 40 -90.6592
41 -91.3752 42 -90.9564 43 -90.1164 44 -89.0018 45 -89.8637
46 -89.1949 47 -90.1177 48 -88.5477 49 -90.4886 50 -89.1399
51 -88.8871 52 -89.3169 53 -88.5582 54 -89.3662 55 -89.4620
56 -89.2628 57 -89.2383 58 -88.9718 59 -89.0445 60 -89.4034
61 -89.4697 62 -89.4795 63 -89.7142 64 -89.7848 65 -88.0743
66 -90.4188 67 -90.2065 68 -89.3019 69 -89.8227 70 -54.0454
71 -54.2604 72 -52.8457 73 -53.4213 74 -52.8593 75 -53.3211
76 -53.0855 77 -53.0696 78 -54.7518 79 -52.7233 80 -52.9585
81 -53.3684 82 -53.2346 83 -52.9014 84 -52.8376 85 -53.0944
86 -53.1953 87 -52.2482 88 -52.4765 89 -53.6624 90 -53.0887
91 -52.8034 92 -53.3793 93 -51.8868 94 -53.3756 95 -54.1966
96 -52.8636 97 -53.4158 98 -53.1076 99 -53.3658 100 -53.2715
101 -54.3892 102 -53.1412 103 -53.0899 104 -53.1422 105 -53.3717
106 -53.3422 107 -52.5718 108 -52.8780 109 -52.7204 110 -52.5275
111 -53.1307 112 -52.4151 113 -51.5970 114 -54.5318 115 -52.8273
116 -53.7384 117 -53.1761 118 -52.6534 119 -53.3503 120 -52.8682
121 -52.7879 122 -53.1588 123 -52.6532 124 -53.1166 125 -52.6257
126 -53.6054 127 -53.3825 128 -54.0590 129 -75.3008 130 -75.0388
131 -75.2988 132 -75.4283 133 -75.0687 134 -75.3764 135 -74.9173
136 -75.2357 137 -75.7005 138 -76.5085 139 -75.1820 140 -74.9335
141 -75.5631 142 -75.5598 143 -74.6185 144 -75.6836 145 -75.9717
146 -75.6558 147 -75.9720 148 -77.2832 149 -76.0917 150 -75.5386
151 -75.5197 152 -75.3290 153 -75.1273 154 -75.2134 155 -75.5490
156 -75.5406 157 -75.2846 158 -75.6334 159 -75.5731 160 -75.4320
161 -74.3817 162 -75.1587 163 -71.5214 164 -74.4219 165 -74.9895
166 -74.9857 167 -75.3293 168 -74.8415 169 -75.3942 170 -75.0153
171 -75.2451 172 -74.8911 173 -75.2594 174 -74.9329 175 -75.1506
176 -75.1259 177 -74.6675 178 -73.5163 179 -76.0619 180 -76.0071
181 -76.1042 182 -77.2571 183 -75.6438 184 -75.5320 185 -75.1973
186 -75.4034 187 -75.0844 188 -75.3818 189 -74.1818 190 -75.8350
191 -76.4902 192 -75.7136 193 -74.8906 194 -75.5020 195 -75.0201
196 -75.3971 197 -75.4740 198 -75.4173 199 -75.5004 200 -75.3635
201 -75.2647 202 -75.1198 203 -75.4789 204 -75.4117 205 -75.4320
206 -75.3591 207 -75.1643 208 -75.6305 209 -75.5951 210 -75.3826
211 -75.4242 212 -75.5143 213 -75.3709 214 -75.3309 215 -75.5327
216 -75.1744 217 -36.7817 218 -35.8241 219 -35.1581 220 -36.9854
221 -35.7648 222 -37.0787 223 -35.1586 224 -35.0544 225 -35.4521
226 -34.9159 227 -33.9958 228 -35.2891 229 -37.6398 230 -35.2340
231 -35.4300 232 -35.4109 233 -36.6533 234 -36.6430 235 -35.6149
236 -36.0116 237 -35.4150 238 -37.6598 239 -37.9942 240 -36.9296
241 -37.1756 242 -36.7178 243 -37.0845 244 -37.0209 245 -37.0279
246 -36.5763 247 -36.7998 248 -37.2273 249 -37.0863 250 -36.5724
251 -36.8921 252 -36.9111 253 -37.0830 254 -36.1924 255 -36.1298
256 -36.8671 257 -37.0010 258 -36.4536 259 -37.1344 260 -36.0861
261 -37.3377 262 -38.0753 263 -36.8597 264 -37.2419 265 -36.9857
266 -37.1092 267 -37.1583 268 -37.0144 269 -36.8426 270 -37.2131
271 -37.3041 272 -36.9502 273 -37.7392 274 -37.9489 275 -36.9738
276 -37.1905 277 -36.8303 278 -37.2306 279 -36.9543 280 -37.0522
281 -36.4964 282 -36.6047 283 -37.2454 284 -37.0870 285 -36.7416
286 -36.8097 287 -36.8307 288 -37.1033 289 -36.1700 290 -36.6157
291 -36.8854 292 -37.0021 293 -36.3639 294 -37.0610 295 -36.1164
296 -37.4005 297 -38.2276 298 -36.9066 299 -37.1118 300 -36.9219
301 -37.1210 302 -37.2688 303 -37.0132 304 -37.0018 305 -37.1724
306 -37.4144 307 -37.1644 308 -36.5715 309 -36.5493 310 -36.6610
311 -36.7772 312 -36.7202 313 -36.7999 314 -36.5962 315 -36.6115
316 -36.6578 317 -36.3210 318 -36.1874 319 -36.5057 320 -37.0555
321 -36.9594 322 -37.1407 323 -36.3342 324 -36.4409 325 -36.4068
326 -35.5473 327 -35.5375 328 -35.5238 329 -37.6962 330 -38.0702
331 -38.0335 332 -36.8504 333 -36.7086 334 -36.8236 335 -37.5626
336 -37.4343 337 -37.1808 338 -37.1303 339 -37.1285 340 -37.2958
341 -36.4943 342 -36.5812 343 -36.4558 344 -37.1621 345 -37.2151
346 -37.2474 347 -36.6507 348 -36.6704 349 -36.6268 350 -36.6853
351 -36.5930 352 -36.5424 353 -37.0045 354 -36.9479 355 -36.9194
356 -36.5376 357 -36.6343 358 -36.4893 359 -36.8428 360 -36.8624
361 -37.0009 362 -36.4283 363 -36.5208 364 -36.5031 365 -37.4026
366 -37.6061 367 -37.5331 368 -37.1291 369 -37.1961 370 -37.3134
371 -39.1949 372 -36.6997 373 -37.0091 374 -39.7481 375 -39.5509
376 -38.9346 377 -39.7445 378 -36.3297 379 -36.4864 380 -36.1881
E-fermi : 0.8034 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6512 2.00000
2 -21.2143 2.00000
3 -20.6613 2.00000
4 -20.5157 2.00000
5 -20.5014 2.00000
6 -20.4034 2.00000
7 -20.3416 2.00000
8 -20.2634 2.00000
9 -20.2459 2.00000
10 -20.2152 2.00000
11 -20.1927 2.00000
12 -20.1632 2.00000
13 -20.1460 2.00000
14 -20.1059 2.00000
15 -20.0970 2.00000
16 -20.0765 2.00000
17 -20.0227 2.00000
18 -19.9237 2.00000
19 -19.8762 2.00000
20 -19.8320 2.00000
21 -19.8054 2.00000
22 -19.7777 2.00000
23 -19.7415 2.00000
24 -19.7219 2.00000
25 -19.6994 2.00000
26 -19.6761 2.00000
27 -19.6620 2.00000
28 -19.6380 2.00000
29 -19.6242 2.00000
30 -19.6129 2.00000
31 -19.5825 2.00000
32 -19.5636 2.00000
33 -19.5162 2.00000
34 -19.4831 2.00000
35 -19.4697 2.00000
36 -19.4459 2.00000
37 -19.4228 2.00000
38 -19.4009 2.00000
39 -19.3526 2.00000
40 -19.3323 2.00000
41 -19.3085 2.00000
42 -19.3032 2.00000
43 -19.2845 2.00000
44 -19.2793 2.00000
45 -19.2341 2.00000
46 -19.2288 2.00000
47 -19.1944 2.00000
48 -19.1896 2.00000
49 -19.1813 2.00000
50 -19.1456 2.00000
51 -19.1367 2.00000
52 -19.1251 2.00000
53 -19.1090 2.00000
54 -19.0862 2.00000
55 -19.0656 2.00000
56 -19.0512 2.00000
57 -19.0350 2.00000
58 -19.0226 2.00000
59 -19.0121 2.00000
60 -18.9835 2.00000
61 -18.9676 2.00000
62 -18.9498 2.00000
63 -18.9481 2.00000
64 -18.9386 2.00000
65 -18.9051 2.00000
66 -18.8625 2.00000
67 -18.8595 2.00000
68 -18.8542 2.00000
69 -18.8506 2.00000
70 -18.7960 2.00000
71 -18.7929 2.00000
72 -18.7785 2.00000
73 -18.7691 2.00000
74 -18.7367 2.00000
75 -18.7081 2.00000
76 -18.6692 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
19.123 26.685 0.002 0.012 -0.014 0.004 0.022 -0.026
26.685 37.241 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.871 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.463 -3.315 0.142 -1.003 -1.040 -0.058 0.394 0.448
-3.315 1.617 -0.120 0.568 0.845 0.043 -0.212 -0.328
0.142 -0.120 3.291 0.098 -0.277 -0.840 -0.019 0.063
-1.003 0.568 0.098 3.623 0.607 -0.019 -0.937 -0.298
-1.040 0.845 -0.277 0.607 4.395 0.062 -0.293 -1.324
-0.058 0.043 -0.840 -0.019 0.062 0.224 0.003 -0.013
0.394 -0.212 -0.019 -0.937 -0.293 0.003 0.258 0.124
0.448 -0.328 0.063 -0.298 -1.324 -0.013 0.124 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5188.32445 -8311.91663 -4970.47039 600.97308 -1727.66174 949.96044
Hartree 13019.16380 10475.38827 12497.81406 401.01718 -1729.51313 458.23562
E(xc) -4966.85519 -4968.50744 -4965.58307 1.41742 0.59744 1.38691
Local -22784.40872-17161.90289-22401.30744 -970.06369 3509.79137 -1333.28719
n-local -577.77071 -581.19741 -541.77711 -14.25603 -3.87825 6.78723
augment 254.66535 256.65936 245.84834 0.99123 -2.25671 -5.07349
Kinetic 19037.48398 19120.88410 18898.58926 -12.77625 -37.09856 -104.95956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4090629 -160.9557546 -227.2494725 7.3029487 9.9804119 -26.9500396
in kB -62.3853258 -51.1243068 -72.1811517 2.3196324 3.1700739 -8.5601294
external PRESSURE = -61.8969281 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.177E+02 0.154E+02 0.259E+02 -.551E-12 0.116E-11 -.122E-11 0.178E+02 -.154E+02 -.258E+02 -.606E-02 -.133E-01 -.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68148 1.47775 17.06997 -0.003199 0.003131 -0.006074
4.50598 1.46174 6.59366 0.010454 -0.001711 0.000646
16.86528 4.67855 0.68818 -0.023933 0.010723 -0.004336
5.32386 4.10975 5.05635 0.004240 -0.003103 -0.004467
1.69557 1.80863 9.00644 -0.000915 0.001598 -0.004810
4.81589 1.78553 13.45716 0.000035 0.004023 0.001978
1.62770 4.66237 10.61212 0.003235 -0.007156 0.002759
4.61430 4.60459 11.99254 0.009027 0.000403 -0.001704
0.28383 7.88366 17.00571 -0.005231 -0.018277 0.003904
4.32806 7.11876 6.15004 0.000855 -0.005217 0.005769
1.13973 10.22894 2.23197 -0.004805 0.003414 -0.004884
4.18480 9.47737 3.76221 -0.001660 -0.008678 -0.001870
1.46209 6.43975 7.93856 0.008378 0.001706 0.000470
4.93919 6.82487 14.42672 0.003052 -0.001400 -0.001353
5.05872 9.96682 13.85940 -0.000228 -0.004953 -0.001187
1.35045 13.24668 0.05031 -0.001567 0.015928 -0.003188
4.45780 13.76780 7.05514 -0.007481 -0.006599 0.000879
1.65017 15.87825 2.19547 0.000196 -0.008229 -0.004860
4.09556 15.97218 4.65142 -0.009119 0.010579 0.008115
1.44034 14.58948 7.97896 0.005012 0.000822 0.003382
4.40273 13.01230 14.78859 -0.011038 -0.007106 -0.014035
1.57062 16.17924 10.72549 -0.002398 0.002923 0.000710
4.60786 15.85362 12.37563 -0.000375 -0.007967 0.003230
6.90272 2.08558 15.69549 0.010807 0.004491 -0.001838
9.97787 1.57026 6.54063 0.001166 0.006018 0.000671
7.04709 5.21316 2.94562 0.000248 0.007372 -0.007470
9.73276 4.03354 4.28011 0.010557 0.013552 0.006130
7.26613 1.43569 8.43228 -0.002080 0.007825 0.005648
9.87608 2.01255 14.62078 0.005546 0.006100 -0.001860
7.50965 4.31790 9.99608 0.019922 -0.010518 0.013285
9.79582 4.34574 12.43641 -0.003033 0.021993 0.011892
7.20683 6.97962 0.32936 -0.008023 -0.004957 0.007550
9.96769 7.32244 5.65938 -0.007416 0.004924 -0.002380
6.96283 9.86709 2.01646 -0.000656 -0.019371 0.013329
9.71558 10.14447 3.88905 -0.001432 0.000396 -0.001945
7.63086 6.83406 7.90039 0.013256 -0.005472 0.008240
7.61345 11.15789 11.31647 -0.013299 -0.004557 0.001325
10.24229 11.34765 12.86590 -0.014496 -0.000194 -0.024757
7.15812 12.17258 16.60648 -0.000616 -0.001317 -0.001243
10.21327 13.22163 6.58868 -0.007117 -0.003790 0.000408
7.07902 15.94953 3.33371 0.012557 -0.001530 0.007913
9.95153 15.95804 4.69905 0.006298 -0.004466 0.004040
7.43903 13.62698 8.61753 -0.000972 -0.008389 0.006581
10.19922 13.76401 14.77336 -0.011007 -0.001884 0.000325
7.31863 16.12220 10.60439 0.005095 0.002480 -0.001133
9.54728 16.47752 13.01566 -0.000236 0.029790 -0.007950
12.33660 1.11902 16.71737 0.004416 0.008591 -0.011328
15.96496 1.27611 7.52894 -0.003239 -0.009699 0.000053
14.06384 3.21942 1.49133 -0.004231 0.001414 -0.012205
15.37551 2.95162 4.65549 -0.014224 0.000339 0.004718
12.91080 1.76464 8.96254 0.000011 0.007543 0.008241
15.45782 0.11048 15.57555 -0.007739 -0.005373 0.000710
13.01695 3.83268 11.43454 0.021894 0.000018 -0.000959
15.89050 4.97768 12.26818 -0.012002 -0.003687 -0.008467
13.24645 7.99104 16.96668 -0.003063 -0.010106 0.000843
16.98394 5.47689 5.58026 -0.005187 -0.000394 0.011157
12.10913 10.52405 1.53777 0.002970 0.000524 0.003553
16.77358 10.26803 5.16423 -0.005609 -0.011864 -0.003660
15.27511 8.13248 14.39367 -0.002308 0.002611 -0.002758
12.33205 12.11169 11.09919 -0.001307 0.001569 -0.014051
14.90052 11.23174 12.94087 -0.009917 0.001749 0.000044
12.59609 13.54189 16.83012 0.002000 -0.013791 0.000245
16.00213 13.03526 6.79909 0.011437 0.006883 0.004220
11.91307 16.22807 2.01635 -0.011357 0.012846 -0.002075
14.32548 13.38008 4.30962 0.009344 -0.006681 0.006015
13.14438 13.22417 8.48985 -0.003330 0.005634 0.001972
15.63003 13.24305 15.27729 0.004947 0.003186 -0.006288
13.60274 15.74045 10.68050 0.002006 -0.014683 -0.001009
16.14820 15.90922 12.73772 -0.008869 0.008779 0.008610
1.37014 0.56359 1.55365 -0.004121 -0.003677 0.008116
0.89751 3.41471 0.01832 0.000310 -0.004374 0.005249
4.02389 5.41768 5.37829 0.004716 -0.001678 0.001470
3.22092 2.13520 7.87358 -0.002613 0.002457 -0.002454
5.81047 5.00526 10.58530 -0.008695 -0.003173 0.004187
17.02832 9.07066 1.25727 -0.001295 0.008051 0.008876
2.75808 9.20852 2.49867 0.012399 0.003278 0.011127
2.81457 7.55897 7.26777 -0.006751 0.004501 0.000886
17.12674 8.34499 9.18063 0.000329 -0.004162 0.005314
3.96738 11.54522 13.55737 0.006042 0.010403 0.008075
6.42592 10.11085 12.44432 0.003707 -0.001473 0.003956
16.93261 8.46347 15.28204 -0.000922 0.003566 -0.008046
1.42336 12.02644 1.55376 -0.002170 0.005750 0.002706
4.78472 14.79775 14.00074 -0.000176 0.004489 0.006100
3.10781 15.32871 11.36960 0.001402 0.000074 -0.002344
3.01800 12.97255 16.24674 -0.007176 -0.003914 -0.001266
10.47412 5.73626 4.72096 0.001827 0.007778 0.005567
11.51855 4.92600 11.72950 -0.007098 -0.009322 -0.002089
8.56661 2.89762 15.59714 0.003025 -0.005479 0.010679
10.13114 11.43616 5.56859 0.003455 0.005335 0.000103
5.80472 7.26037 7.40081 0.008311 -0.003667 0.000167
6.49287 6.73293 15.63868 -0.007189 -0.004965 0.002910
6.87033 12.24697 9.86498 -0.004837 0.018149 -0.008064
8.79190 12.86261 15.55031 0.001433 -0.010564 0.004342
15.84645 1.40099 5.61593 0.000509 0.004290 0.004479
15.28943 2.50739 2.74000 -0.008650 0.004341 0.001933
14.67172 2.28502 8.42489 -0.005838 0.003342 0.001646
11.65436 1.98538 7.42452 0.005509 0.002716 -0.003966
12.71577 0.09519 9.91317 0.000247 0.009941 -0.002639
15.39279 6.29874 13.67368 0.004353 0.006242 0.007399
13.58284 0.33553 15.54812 0.001226 0.003125 0.005835
11.74909 6.96351 7.69339 0.002133 0.002852 -0.003897
14.66484 9.36257 13.06310 0.001701 0.002296 -0.004427
11.76420 11.90489 0.26383 -0.005485 0.006765 -0.008448
15.56439 14.23319 5.45507 0.003327 0.005849 -0.003564
12.61208 14.61616 1.28304 -0.003828 -0.002481 -0.006325
16.37024 14.34497 13.83379 -0.004963 -0.004754 0.000799
6.80325 4.15146 6.15299 0.001765 0.002596 0.002389
3.47845 2.10703 14.69242 -0.002772 -0.005600 0.004148
3.42573 6.39182 15.41926 -0.005441 -0.004935 0.001634
4.70490 9.79155 15.72376 0.000467 0.000400 0.005104
1.35482 15.81295 6.58348 0.005743 -0.001089 0.002934
7.08475 6.80836 3.86102 -0.001241 0.002429 0.003216
7.62962 10.46390 15.87023 -0.002377 0.001993 0.004172
7.38158 15.83149 1.55124 0.000929 0.001059 -0.003806
15.53377 16.68653 8.07398 -0.007729 -0.005112 0.002455
13.07038 4.71551 1.85971 0.012958 -0.006927 -0.000130
15.87299 15.96105 16.82749 -0.005845 -0.002945 0.002935
13.34854 2.56904 12.76964 0.000965 -0.003690 -0.000496
0.54703 6.59145 4.24086 0.005890 0.005801 -0.002203
15.17777 9.35875 4.88123 -0.016965 -0.011805 -0.004404
11.02734 13.44467 10.78080 0.004171 0.003676 0.000882
15.20734 12.98358 2.70553 0.002438 -0.004336 -0.000193
12.81788 15.23710 12.30102 -0.002025 -0.002129 -0.001469
4.39482 11.94798 6.75111 -0.005818 -0.005495 -0.000344
8.12586 8.18787 9.06343 0.005483 0.007188 0.001543
13.21772 16.99140 3.11043 0.006836 0.005436 0.003343
13.75142 3.73958 5.12401 0.000731 -0.007610 0.000129
11.39621 6.87402 15.36180 -0.011738 -0.005087 -0.004144
4.66487 2.61215 5.41786 -0.002136 0.003072 0.008917
5.77270 4.25618 3.44921 -0.002661 0.002755 0.005998
0.36053 1.70378 8.04667 -0.002509 -0.001422 -0.002667
1.81974 0.51654 10.02871 0.000908 -0.000722 -0.000334
4.77195 3.00467 12.35697 -0.002975 -0.003271 -0.001148
1.52665 3.13937 9.99231 0.000568 0.007053 0.004824
4.97437 5.60548 13.25864 0.001688 0.006100 0.005516
2.98176 4.80184 11.55267 0.001276 0.003779 -0.003176
16.33367 1.35573 16.31343 -0.000770 -0.003467 0.003230
16.80714 6.21980 0.10096 0.005569 0.007184 -0.004120
4.30964 8.25893 4.90516 -0.001056 -0.002589 -0.001138
5.61403 9.67597 2.97709 0.012971 -0.001907 -0.014980
0.94888 5.35207 6.79835 0.005138 -0.006882 -0.002136
1.86227 5.68674 9.33562 0.006078 0.000312 0.001479
4.77897 8.27677 13.59224 -0.000186 0.001691 -0.001176
0.08150 7.34910 8.20045 0.012495 -0.001386 -0.000931
4.25722 14.64891 5.62027 0.005529 0.000491 -0.010889
1.62708 14.74866 0.95357 -0.000158 -0.001272 -0.001016
4.09277 0.12596 5.64777 -0.003978 -0.011686 -0.003914
5.59370 16.04837 3.85170 -0.003443 0.002932 -0.000548
2.98271 15.90222 3.38396 0.000933 -0.004083 0.001350
3.06455 14.08987 7.95683 -0.001782 0.001534 0.008933
0.21163 13.47291 7.69827 0.005367 0.007615 0.001764
1.09539 15.18112 9.47484 0.000467 -0.004156 -0.001305
4.58452 0.31176 12.77245 0.001243 -0.005514 -0.007008
5.89800 15.70902 11.31324 -0.006061 0.000519 0.004512
16.99310 13.12085 16.34796 0.000756 -0.005979 0.001083
9.66537 2.86195 5.50439 -0.009135 -0.002187 0.001639
8.38510 4.27296 3.34273 -0.008579 -0.009538 0.000415
8.64381 1.32303 7.49322 -0.007141 0.000378 -0.001675
5.93822 1.22030 7.42790 -0.003870 -0.001702 -0.000663
7.25310 0.28631 9.61065 -0.004789 0.001590 0.003893
10.18405 2.84167 13.23254 0.001691 -0.021211 0.003526
7.21700 2.88427 9.17943 -0.006737 -0.010186 -0.009881
9.17367 5.36060 13.46348 0.009160 -0.005388 -0.005739
8.74046 4.08754 11.06049 -0.007933 0.001327 -0.011257
6.28191 1.78224 14.19401 0.006206 0.004322 -0.007415
6.86447 5.66161 1.34984 -0.004466 -0.004029 -0.000307
9.82703 8.66798 4.68118 0.001224 0.006851 -0.003745
7.01573 8.40461 1.17077 -0.004744 0.016799 0.012153
10.89517 10.31097 2.69504 0.000994 -0.001816 0.000782
8.26424 10.07928 3.09554 0.002638 -0.001390 0.002167
8.64896 6.95736 6.58481 0.005168 0.003090 0.000354
7.86651 5.42195 8.76711 -0.003107 0.011111 -0.010252
10.11152 10.02670 13.83012 -0.011114 -0.053827 -0.009147
10.84115 12.60161 13.72938 0.015263 0.005720 0.008371
11.31385 10.92815 11.66126 0.000524 -0.004707 0.018683
8.79583 11.85279 12.25591 -0.004070 0.010133 0.005856
8.83682 6.90681 0.05887 0.015107 -0.013843 -0.029184
6.85137 11.17724 1.08636 0.003047 0.007367 -0.004322
10.24994 14.59151 5.57325 0.002768 0.001152 0.001047
10.20293 0.18269 5.57437 -0.007002 -0.002701 -0.005394
10.65776 16.00124 3.18659 0.003377 -0.001812 -0.005919
8.27907 15.90489 4.36811 -0.013400 -0.005956 -0.006225
8.80700 13.35286 7.58800 0.001427 0.007253 0.000725
5.99577 14.01427 7.74550 -0.010278 0.004777 -0.009069
9.76044 15.06926 13.83953 0.015198 -0.017169 0.007514
7.79974 14.91108 9.58534 0.002360 -0.011853 -0.008179
9.35914 0.50024 14.14770 0.001898 -0.014130 -0.007238
8.38059 16.34713 11.84488 0.004190 0.001104 0.003108
5.77766 12.64479 15.63537 0.004668 0.002857 0.001255
11.64819 0.15467 0.75723 0.002501 -0.006707 -0.002805
13.23279 2.25216 0.49073 -0.001170 -0.006908 -0.000715
16.60797 4.04070 4.87171 -0.002847 -0.002614 -0.006235
12.63511 3.00871 10.03591 0.002501 -0.014057 -0.013042
0.20204 5.10758 11.38991 -0.000947 0.002792 0.009161
14.52150 4.69556 11.34191 -0.004650 -0.007967 0.003828
11.18360 1.77270 15.72805 0.014105 -0.009381 0.010248
14.26898 7.42140 0.97796 0.000252 0.002348 0.001400
12.44806 9.22735 0.54421 -0.006980 0.012333 0.004892
16.41685 11.63929 6.02660 -0.005646 -0.000525 -0.008711
0.40085 10.55793 3.71615 0.004140 0.002839 -0.003685
15.60093 6.09336 6.23496 -0.005737 0.007374 0.008045
11.21227 7.77267 6.64874 -0.015554 0.002593 0.002666
15.25738 11.84696 14.44650 0.001348 0.003321 -0.001855
16.25449 11.51778 12.01657 -0.002219 0.010899 -0.005724
13.64301 12.01195 12.14734 -0.000353 -0.003326 -0.000008
14.11357 8.32030 15.60122 -0.003448 -0.005060 0.001554
12.19056 6.80316 16.55786 0.004754 -0.002284 -0.001826
14.55872 12.90520 7.66154 -0.010608 -0.001245 0.001643
11.71464 13.31058 7.50180 -0.002367 0.002960 -0.005629
12.94469 11.95862 9.54983 0.005390 -0.003768 -0.004905
13.49842 14.57598 9.42537 0.005163 -0.000376 -0.002340
15.84779 17.04401 13.95543 0.001537 0.003138 -0.000603
0.45391 16.23703 11.96277 -0.002050 -0.001799 0.004353
15.13132 15.96925 11.39946 -0.000657 0.002556 -0.001429
14.18068 13.48264 16.15468 0.001418 -0.004403 0.002511
11.53683 14.16032 15.70957 0.001233 0.007414 -0.002750
16.91803 4.76097 2.16680 0.004017 -0.002067 0.006211
1.64348 0.97401 16.06901 0.002672 0.004249 0.000908
3.91818 10.73070 4.49727 0.006700 0.001382 0.004554
0.19998 8.00290 10.18826 0.012977 -0.002181 0.008720
1.73969 7.63121 17.04444 0.004373 0.005473 0.000084
16.09454 8.72133 9.16621 -0.011475 0.004754 -0.003029
6.99106 0.78834 16.44510 -0.007224 -0.005208 -0.003942
5.93898 2.95189 16.44998 0.000906 0.002111 0.007898
10.71235 3.40243 3.34443 -0.007439 0.000724 -0.009195
8.33425 10.09419 10.58052 0.003194 0.000695 -0.013756
7.02456 13.34260 0.42034 0.007080 0.002030 0.001584
10.76104 16.83705 12.26676 -0.001674 0.005659 0.005356
15.37162 4.08779 0.47088 0.010862 -0.008401 0.005113
16.11555 3.76854 13.11390 -0.004451 0.003445 0.002329
0.58549 9.55409 6.01648 0.007339 0.008289 0.012678
13.32302 10.73067 2.36954 0.001168 0.008758 -0.001639
12.14441 7.62969 8.47477 -0.007032 -0.004858 0.001911
12.58007 6.34434 7.31353 0.004317 -0.008388 -0.001390
13.13968 14.26381 4.11915 -0.010394 0.004871 -0.001479
0.52153 15.53210 3.10265 0.005945 -0.005217 -0.010634
13.78008 12.12984 4.91369 -0.001606 0.002376 -0.003769
0.91474 1.01035 2.45946 0.002357 -0.000631 0.007037
1.86487 3.64301 0.50485 0.010315 0.013865 0.002845
3.25581 4.95376 6.01850 -0.010433 -0.010877 0.004543
2.80555 2.99290 7.30525 0.006633 -0.002015 -0.001477
5.99773 6.08911 10.70442 0.008955 0.000930 -0.007796
16.22302 9.73751 0.90026 0.001653 -0.007937 -0.000107
2.39900 8.16982 2.62315 -0.009879 0.000609 -0.003012
2.23141 8.28926 6.67350 0.008187 -0.001600 0.001181
2.89353 11.34130 13.72113 -0.001219 -0.010287 -0.002425
5.79436 9.59937 11.68171 -0.004776 -0.000842 -0.004793
0.58737 8.18083 14.59719 0.003550 0.002645 -0.000060
0.82804 12.58644 2.29814 0.000362 -0.005377 -0.002091
5.85851 14.87770 14.26143 0.004508 0.015517 0.001353
2.68264 14.45724 11.90304 -0.010480 -0.006198 -0.006167
3.07295 11.87319 16.39611 -0.005083 0.000151 0.001153
10.74192 6.07679 3.69952 -0.000411 0.004620 0.001961
11.31295 5.46018 10.78435 0.009391 0.003736 -0.013815
8.46713 3.88298 15.09236 0.014889 -0.001535 -0.004411
11.18238 11.10062 5.67725 -0.004899 0.006087 0.001148
5.85949 8.36503 7.51210 0.004326 -0.002756 0.006190
6.80995 5.67805 15.49373 -0.004753 0.003826 -0.004026
6.40764 11.44484 9.25425 0.002358 -0.000909 0.001573
9.37046 11.92661 15.66507 0.002464 0.005086 0.003166
16.81807 1.05634 5.21502 -0.004532 0.004941 -0.004681
15.21414 1.41342 2.67455 -0.006881 -0.000472 -0.004904
14.57963 3.31161 8.03337 0.008249 0.009522 -0.006372
12.34422 1.78237 6.58027 -0.000703 -0.003124 -0.001642
11.93120 16.69222 9.30338 -0.002790 -0.009909 0.003006
15.90888 5.79723 14.51946 -0.003423 0.004476 0.000818
13.37223 0.87426 14.60830 0.001866 -0.000059 -0.003905
13.57368 9.17530 13.06700 -0.000379 -0.010754 0.001050
11.56074 11.32962 16.49112 -0.005141 -0.004385 -0.001414
15.12588 15.14810 5.87385 0.000700 -0.002182 0.004353
12.37507 13.85904 2.05143 0.004570 -0.003836 0.003833
16.66573 13.52202 13.15510 0.002638 0.002473 0.000981
2.37580 1.03745 1.51281 0.003942 0.006206 0.001372
1.04454 3.64372 16.09550 0.002181 0.004324 -0.000840
3.51903 5.61125 4.41660 -0.003146 -0.008647 -0.007851
3.92873 2.60569 8.58612 0.009874 0.004238 0.001176
5.22432 4.92591 9.64872 0.002104 0.001246 0.001320
16.55087 8.48965 2.06690 -0.003839 -0.010546 0.001060
3.25335 9.21041 1.50719 -0.004039 0.002083 0.003574
3.19781 8.14464 8.12333 0.007891 0.003643 -0.003701
4.06250 11.90645 12.51981 0.003749 -0.002688 -0.003012
7.15314 9.31400 12.70376 -0.005268 0.013865 -0.000641
17.02691 9.56365 15.36072 0.007421 0.005704 0.006924
2.46791 12.22306 1.87324 0.005971 0.009726 -0.000808
4.29167 15.46668 14.73686 -0.006355 -0.003803 -0.000355
3.55253 14.89563 10.45487 -0.005385 -0.000851 -0.002632
3.66472 13.35205 17.06646 0.002457 -0.008397 0.001561
11.45213 5.49157 5.17998 -0.002163 0.005638 -0.000253
11.78692 5.71421 12.45569 0.012441 0.003634 0.003270
8.90407 3.07711 16.63169 0.007600 -0.001217 -0.003574
9.59563 10.83250 6.32662 0.000140 -0.004363 -0.000679
5.27456 6.95793 8.32872 -0.002437 0.001710 -0.001336
7.28195 7.28645 15.09202 0.005746 -0.002342 -0.000743
6.00378 12.80217 10.27961 0.001817 -0.001919 0.000880
8.25905 12.67870 14.59037 -0.001155 0.005896 -0.005246
15.12190 0.61259 5.33706 -0.003111 -0.005811 -0.000755
16.30675 2.73881 2.37846 0.002303 0.001653 0.001829
15.11986 2.42989 9.42845 0.006826 0.002583 0.005711
11.59571 3.09322 7.43440 0.007122 0.003281 0.002006
12.11712 0.45088 10.77599 0.000347 -0.006878 0.001401
14.34548 5.93761 13.76442 -0.000523 -0.006799 -0.006314
13.17509 16.45728 15.35234 -0.009743 -0.003472 -0.005520
15.01595 8.98567 12.08534 -0.005748 -0.003730 -0.004534
10.78352 12.34825 0.53432 -0.002424 -0.012191 0.005235
16.44349 14.51944 4.85882 0.005091 0.000081 -0.001988
13.68535 14.81584 1.45990 0.001043 0.003506 0.009514
0.18016 14.70255 14.29035 -0.000607 0.003898 -0.001302
6.48529 4.17824 7.20099 0.000152 0.007328 0.002178
7.37356 3.22563 6.01677 -0.004887 0.001537 -0.008384
7.48849 4.98786 5.98730 -0.006517 -0.003825 0.004036
3.57556 3.11957 15.11037 0.006611 -0.001772 -0.004447
2.48866 2.01612 14.22309 -0.002372 -0.000647 -0.000697
3.53218 1.38985 15.52115 0.004141 -0.006553 0.006683
3.33240 7.04132 16.29631 -0.003109 0.001075 -0.004643
2.50019 6.44243 14.82729 -0.000131 0.003371 -0.000718
3.54973 5.35979 15.78361 -0.010503 -0.005327 0.006357
5.14521 8.90134 16.18609 0.003969 -0.004201 -0.001036
4.90010 10.64979 16.36777 -0.006575 0.001059 -0.005121
3.61056 9.62459 15.68260 -0.005228 0.002624 0.001372
0.35571 16.21068 6.39658 -0.008162 0.005920 0.008313
2.03603 16.65440 6.74952 -0.000152 -0.003936 -0.000706
1.66496 15.29021 5.66586 0.009802 -0.001207 -0.000512
6.21903 7.40321 3.55478 -0.000886 -0.005001 -0.005228
7.06992 6.71889 4.94920 0.005259 -0.001740 -0.002874
7.97385 7.38912 3.58117 -0.002659 -0.003793 0.002478
6.94683 9.66505 16.14895 0.005539 0.002943 -0.001201
7.75096 10.48792 14.78047 -0.007438 -0.002501 -0.009968
8.61156 10.17950 16.28047 -0.002720 0.004923 0.007360
7.20006 14.77412 1.21110 0.004048 0.000216 0.001706
6.69076 16.48032 0.99458 -0.005220 0.004135 -0.003760
8.42181 16.09699 1.32235 -0.001697 -0.002904 0.001256
16.14962 15.87997 7.67882 0.006273 0.004971 -0.006636
15.64511 16.65445 9.16810 -0.004069 0.004178 -0.004606
14.48448 16.45647 7.83873 -0.000012 -0.004154 0.005695
12.23384 4.37712 2.49418 0.001602 -0.004792 0.006318
13.62903 5.50064 2.38275 -0.000542 -0.001873 0.004348
12.64342 5.14111 0.93850 0.003914 -0.004763 -0.005880
16.93361 15.68703 16.79226 0.002314 -0.001125 -0.009748
15.26407 15.05790 16.85377 0.003154 0.006786 -0.000046
15.71026 16.46815 0.64398 -0.004940 0.002307 0.005760
14.27347 2.00568 12.57699 -0.002114 0.002528 -0.011317
13.44893 3.05882 13.75039 -0.008274 0.000168 0.001859
12.49722 1.87810 12.82554 0.000985 0.002432 0.002771
0.92532 7.53975 4.64659 -0.000714 0.004782 -0.006032
1.37830 6.07931 3.73597 0.011979 0.001873 -0.002080
16.93042 6.77895 3.48810 -0.000116 0.007237 0.003986
14.55732 9.87204 4.13161 0.003255 -0.000096 0.004141
15.34690 8.33008 4.53519 -0.003115 0.000063 0.001822
14.59692 9.30248 5.81440 0.002230 -0.000172 -0.005832
11.32875 14.34996 10.25398 0.006431 -0.005084 -0.004301
10.36463 12.88831 10.09624 0.007596 -0.007188 -0.003580
10.41686 13.73045 11.63909 -0.004672 0.001228 0.011049
15.66733 13.88131 2.26687 -0.004255 0.002479 -0.002043
16.01395 12.27348 2.93420 0.002141 -0.001881 0.002909
14.56459 12.51460 1.95211 -0.001924 0.006023 -0.003704
13.37783 14.38473 12.71147 -0.001335 0.002172 -0.000805
12.99492 16.09654 12.96666 -0.001580 0.000913 -0.001753
11.76142 15.00063 12.34490 0.010559 0.013260 0.002863
3.44364 11.64311 6.29821 -0.001055 0.000250 0.000626
5.21602 11.59361 6.11496 -0.001183 0.011629 -0.000486
4.47594 11.44802 7.72928 -0.004580 0.000276 -0.000456
9.15611 8.04150 9.41994 -0.000304 0.002811 0.003382
8.07400 9.17375 8.58038 -0.000915 0.003270 0.005758
7.47482 8.20506 9.94873 0.002106 0.001309 -0.004964
13.31762 16.41037 4.03694 0.002612 -0.002607 -0.007140
14.19530 16.99275 2.61124 -0.000078 -0.003952 -0.000755
12.98557 0.87103 3.38036 0.000915 0.002222 0.001545
13.67535 3.91645 6.20272 0.004296 -0.007580 0.006344
13.67552 4.72113 4.63554 0.004188 -0.003867 -0.007548
12.89146 3.13172 4.80611 -0.004823 -0.001951 0.000998
15.80914 6.64615 7.02256 0.001947 -0.012330 -0.010023
10.99077 6.30349 8.15052 0.001692 0.015573 -0.005325
0.65698 9.22510 8.95060 0.002005 -0.013001 -0.004990
16.09098 11.82369 11.10919 0.005040 0.000484 0.011771
10.10214 9.15023 13.40895 0.000646 0.047054 0.022347
9.11367 6.41477 16.41564 -0.008986 0.019804 0.032322
15.01087 6.88544 0.63682 -0.005952 -0.002339 0.002589
10.65545 7.68436 15.43779 -0.009731 0.001062 -0.000302
12.03080 7.05827 14.47810 -0.001981 -0.012730 0.011558
10.87276 5.92028 15.20578 0.007799 0.012346 -0.001745
-----------------------------------------------------------------------------------
total drift: 0.061905 -0.020910 0.088053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3332189797 eV
energy without entropy= -2279.3568800336 energy(sigma->0) = -2279.34110600
d Force = 0.1758311E-02[ 0.339E-03, 0.318E-02] d Energy = 0.1776215E-02-0.179E-04
d Force =-0.8471801E+00[-0.849E+00,-0.845E+00] d Ewald =-0.8471792E+00-0.874E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001776 1 .order -0.001758 -0.003177 -0.000339
(g-gl).g = 0.682E-02 g.g = 0.708E-02 gl.gl = 0.728E-02
g(Force) = 0.708E-02 g(Stress)= 0.000E+00 ortho =-0.125E-03
gamma = 0.93788
trial = 0.45616
opt step = 0.51069 (harmonic = 0.51069) maximal distance =0.00168477
next E = -2279.333221 (d E = -0.00178)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1228839E-04 (-0.3344892E-03)
number of electron 1204.0000349 magnetization
augmentation part 54.0295819 magnetization
free energy = -0.227933323221E+04 energy without entropy= -0.227935689209E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6690650E-05 (-0.9307825E-05)
number of electron 1204.0000349 magnetization
augmentation part 54.0295819 magnetization
free energy = -0.227933323890E+04 energy without entropy= -0.227935689296E+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 -89.5015 2 -89.9730 3 -90.3085 4 -88.6739 5 -89.6368
6 -88.8985 7 -90.0158 8 -89.2613 9 -89.2551 10 -88.8351
11 -89.0618 12 -88.8636 13 -89.4067 14 -88.7246 15 -88.5829
16 -89.8757 17 -89.9171 18 -90.1478 19 -91.0126 20 -89.6013
21 -88.6532 22 -89.4824 23 -89.0071 24 -88.1892 25 -90.1235
26 -89.0540 27 -89.2940 28 -90.0620 29 -89.1059 30 -89.1678
31 -87.6706 32 -89.1400 33 -89.3320 34 -89.1584 35 -90.0054
36 -88.8456 37 -88.5416 38 -89.2840 39 -87.9805 40 -90.6593
41 -91.3756 42 -90.9565 43 -90.1166 44 -89.0021 45 -89.8634
46 -89.1946 47 -90.1174 48 -88.5476 49 -90.4889 50 -89.1400
51 -88.8867 52 -89.3166 53 -88.5573 54 -89.3661 55 -89.4623
56 -89.2627 57 -89.2386 58 -88.9719 59 -89.0446 60 -89.4034
61 -89.4697 62 -89.4796 63 -89.7143 64 -89.7849 65 -88.0743
66 -90.4189 67 -90.2064 68 -89.3017 69 -89.8226 70 -54.0454
71 -54.2607 72 -52.8456 73 -53.4212 74 -52.8596 75 -53.3212
76 -53.0860 77 -53.0698 78 -54.7520 79 -52.7236 80 -52.9587
81 -53.3683 82 -53.2344 83 -52.9009 84 -52.8377 85 -53.0941
86 -53.1953 87 -52.2474 88 -52.4764 89 -53.6624 90 -53.0887
91 -52.8030 92 -53.3794 93 -51.8868 94 -53.3758 95 -54.1971
96 -52.8634 97 -53.4154 98 -53.1073 99 -53.3656 100 -53.2711
101 -54.3891 102 -53.1411 103 -53.0898 104 -53.1423 105 -53.3717
106 -53.3421 107 -52.5719 108 -52.8780 109 -52.7203 110 -52.5276
111 -53.1306 112 -52.4152 113 -51.5974 114 -54.5321 115 -52.8272
116 -53.7387 117 -53.1760 118 -52.6530 119 -53.3504 120 -52.8685
121 -52.7885 122 -53.1592 123 -52.6528 124 -53.1168 125 -52.6256
126 -53.6052 127 -53.3831 128 -54.0588 129 -75.3014 130 -75.0403
131 -75.2981 132 -75.4282 133 -75.0681 134 -75.3768 135 -74.9168
136 -75.2362 137 -75.7005 138 -76.5092 139 -75.1817 140 -74.9328
141 -75.5618 142 -75.5607 143 -74.6187 144 -75.6835 145 -75.9722
146 -75.6559 147 -75.9728 148 -77.2843 149 -76.0917 150 -75.5377
151 -75.5209 152 -75.3288 153 -75.1268 154 -75.2127 155 -75.5487
156 -75.5403 157 -75.2837 158 -75.6328 159 -75.5732 160 -75.4315
161 -74.3799 162 -75.1595 163 -71.5202 164 -74.4200 165 -74.9891
166 -74.9860 167 -75.3298 168 -74.8413 169 -75.3944 170 -75.0154
171 -75.2455 172 -74.8912 173 -75.2604 174 -74.9329 175 -75.1494
176 -75.1263 177 -74.6684 178 -73.5167 179 -76.0620 180 -76.0066
181 -76.1047 182 -77.2571 183 -75.6441 184 -75.5325 185 -75.1968
186 -75.4034 187 -75.0859 188 -75.3812 189 -74.1825 190 -75.8352
191 -76.4901 192 -75.7136 193 -74.8897 194 -75.5022 195 -75.0208
196 -75.3970 197 -75.4746 198 -75.4175 199 -75.5002 200 -75.3640
201 -75.2645 202 -75.1204 203 -75.4794 204 -75.4116 205 -75.4314
206 -75.3590 207 -75.1645 208 -75.6297 209 -75.5952 210 -75.3830
211 -75.4248 212 -75.5135 213 -75.3717 214 -75.3309 215 -75.5326
216 -75.1750 217 -36.7822 218 -35.8238 219 -35.1581 220 -36.9861
221 -35.7649 222 -37.0795 223 -35.1583 224 -35.0533 225 -35.4519
226 -34.9156 227 -33.9964 228 -35.2889 229 -37.6403 230 -35.2336
231 -35.4297 232 -35.4115 233 -36.6527 234 -36.6437 235 -35.6141
236 -36.0117 237 -35.4153 238 -37.6603 239 -37.9949 240 -36.9296
241 -37.1757 242 -36.7180 243 -37.0849 244 -37.0214 245 -37.0279
246 -36.5764 247 -36.8001 248 -37.2275 249 -37.0864 250 -36.5720
251 -36.8920 252 -36.9113 253 -37.0828 254 -36.1915 255 -36.1294
256 -36.8673 257 -37.0012 258 -36.4534 259 -37.1344 260 -36.0861
261 -37.3380 262 -38.0758 263 -36.8595 264 -37.2415 265 -36.9854
266 -37.1092 267 -37.1580 268 -37.0145 269 -36.8427 270 -37.2133
271 -37.3043 272 -36.9503 273 -37.7393 274 -37.9493 275 -36.9741
276 -37.1904 277 -36.8304 278 -37.2306 279 -36.9548 280 -37.0523
281 -36.4966 282 -36.6046 283 -37.2455 284 -37.0870 285 -36.7412
286 -36.8098 287 -36.8307 288 -37.1035 289 -36.1688 290 -36.6152
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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
19.123 26.685 0.002 0.012 -0.014 0.004 0.022 -0.026
26.685 37.241 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.871 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.463 -3.314 0.142 -1.003 -1.039 -0.058 0.394 0.448
-3.314 1.617 -0.120 0.569 0.845 0.043 -0.212 -0.328
0.142 -0.120 3.291 0.098 -0.276 -0.840 -0.019 0.063
-1.003 0.569 0.098 3.623 0.607 -0.019 -0.937 -0.298
-1.039 0.845 -0.276 0.607 4.394 0.062 -0.293 -1.324
-0.058 0.043 -0.840 -0.019 0.062 0.224 0.003 -0.013
0.394 -0.212 -0.019 -0.937 -0.293 0.003 0.258 0.124
0.448 -0.328 0.063 -0.298 -1.324 -0.013 0.124 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5188.23264 -8311.96898 -4970.40829 601.61943 -1727.74772 949.97050
Hartree 13019.26777 10475.32285 12497.90968 401.15454 -1729.52168 458.27118
E(xc) -4966.85511 -4968.50753 -4965.58245 1.41907 0.59774 1.38718
Local -22784.59934-17161.78930-22401.46907 -970.78378 3509.86562 -1333.33415
n-local -577.76701 -581.18380 -541.77383 -14.21067 -3.88083 6.78372
augment 254.66557 256.65933 245.84895 0.98685 -2.25619 -5.07344
Kinetic 19037.50107 19120.88479 18898.60119 -12.97702 -37.09500 -104.96128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.3828123 -160.9457607 -227.2369407 7.2084151 9.9619417 -26.9562866
in kB -62.3769878 -51.1211324 -72.1771713 2.2896058 3.1642072 -8.5621137
external PRESSURE = -61.8917638 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.177E+02 0.154E+02 0.260E+02 -.519E-12 0.377E-12 0.728E-12 0.177E+02 -.154E+02 -.259E+02 0.816E-02 -.664E-01 -.144E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68146 1.47779 17.07002 -0.002699 0.002141 -0.006629
4.50593 1.46167 6.59364 0.011202 0.000296 0.002607
16.86527 4.67856 0.68820 -0.023255 0.009887 -0.004562
5.32384 4.10968 5.05637 0.003621 -0.000774 -0.004414
1.69557 1.80865 9.00647 -0.001002 0.001113 -0.005920
4.81589 1.78555 13.45716 -0.000166 0.003100 0.001070
1.62776 4.66238 10.61211 0.001709 -0.007988 0.003054
4.61432 4.60462 11.99253 0.009198 0.000110 -0.001191
0.28379 7.88361 17.00573 -0.003718 -0.018421 0.003288
4.32806 7.11876 6.15004 0.000539 -0.005520 0.006534
1.13972 10.22892 2.23198 -0.004102 0.003814 -0.004662
4.18479 9.47736 3.76218 -0.000825 -0.008941 -0.000452
1.46215 6.43976 7.93859 0.005724 0.001114 0.000822
4.93919 6.82489 14.42674 0.003486 -0.002668 -0.001387
5.05873 9.96680 13.85937 -0.000878 -0.004306 -0.000831
1.35046 13.24669 0.05030 -0.001787 0.015842 -0.003314
4.45785 13.76780 7.05515 -0.009977 -0.006006 0.000909
1.65016 15.87820 2.19547 0.000216 -0.007342 -0.004906
4.09556 15.97213 4.65141 -0.009269 0.012379 0.008363
1.44029 14.58941 7.97895 0.007131 0.003239 0.003692
4.40281 13.01223 14.78861 -0.013710 -0.005609 -0.015519
1.57061 16.17923 10.72548 -0.001013 0.003561 0.001098
4.60781 15.85360 12.37563 0.000911 -0.008303 0.003380
6.90282 2.08556 15.69545 0.008242 0.005092 -0.000748
9.97784 1.57027 6.54063 0.001571 0.006224 0.001098
7.04697 5.21315 2.94564 0.003168 0.007110 -0.008662
9.73271 4.03360 4.28014 0.010190 0.012098 0.005367
7.26607 1.43569 8.43227 -0.001110 0.007563 0.006130
9.87608 2.01243 14.62085 0.006588 0.011073 -0.005475
7.50957 4.31792 9.99597 0.024219 -0.011294 0.019251
9.79582 4.34575 12.43639 -0.001465 0.019659 0.010084
7.20686 6.97958 0.32939 -0.010511 -0.004138 0.007484
9.96770 7.32246 5.65938 -0.006899 0.004544 -0.001713
6.96285 9.86711 2.01644 -0.000589 -0.022718 0.014834
9.71560 10.14446 3.88906 -0.001830 0.000903 -0.001920
7.63088 6.83410 7.90036 0.012260 -0.007005 0.009898
7.61343 11.15798 11.31647 -0.012510 -0.005776 0.000454
10.24225 11.34762 12.86600 -0.012899 0.003864 -0.028444
7.15815 12.17255 16.60649 -0.001491 -0.000152 -0.001504
10.21326 13.22165 6.58867 -0.006804 -0.003983 0.000288
7.07897 15.94953 3.33370 0.016519 -0.001596 0.007684
9.95150 15.95804 4.69904 0.006783 -0.004533 0.004250
7.43905 13.62698 8.61753 -0.001123 -0.006967 0.006570
10.19925 13.76401 14.77344 -0.009141 -0.000179 -0.003297
7.31864 16.12220 10.60441 0.004504 0.003519 -0.000504
9.54733 16.47754 13.01567 -0.001159 0.030193 -0.009145
12.33661 1.11900 16.71743 0.004344 0.007684 -0.013297
15.96496 1.27611 7.52892 -0.003767 -0.009095 0.000966
14.06388 3.21945 1.49130 -0.005027 0.000664 -0.012354
15.37548 2.95160 4.65547 -0.014239 0.000292 0.005527
12.91081 1.76460 8.96251 -0.000758 0.009457 0.008102
15.45781 0.11050 15.57557 -0.008512 -0.006213 0.000053
13.01706 3.83267 11.43450 0.017570 0.000975 0.000277
15.89055 4.97771 12.26814 -0.013839 -0.004326 -0.007750
13.24643 7.99104 16.96667 -0.003600 -0.011271 0.000017
16.98394 5.47687 5.58023 -0.005489 0.000841 0.012395
12.10914 10.52403 1.53779 0.002800 0.000821 0.002408
16.77354 10.26804 5.16418 -0.004414 -0.011313 -0.002085
15.27512 8.13249 14.39368 -0.002608 0.002807 -0.003889
12.33203 12.11166 11.09919 -0.000732 0.002668 -0.012885
14.90055 11.23172 12.94086 -0.011852 0.002293 0.000322
12.59610 13.54183 16.83017 0.002287 -0.012201 -0.001260
16.00212 13.03527 6.79910 0.011311 0.006940 0.003156
11.91305 16.22804 2.01638 -0.010985 0.012944 -0.003839
14.32554 13.37997 4.30966 0.007680 -0.004460 0.005151
13.14432 13.22417 8.48992 -0.001438 0.006516 -0.000790
15.63003 13.24302 15.27727 0.004847 0.003725 -0.005890
13.60278 15.74045 10.68051 0.001109 -0.013680 -0.001563
16.14826 15.90923 12.73770 -0.010500 0.008808 0.009489
1.37018 0.56361 1.55368 -0.003795 -0.004238 0.007140
0.89759 3.41471 0.01834 -0.000902 -0.003046 0.006017
4.02385 5.41770 5.37832 0.005684 -0.003878 0.002035
3.22093 2.13522 7.87364 -0.001389 0.002041 -0.002522
5.81046 5.00528 10.58530 -0.008134 -0.003709 0.003929
17.02834 9.07063 1.25729 -0.001632 0.006494 0.009802
2.75809 9.20850 2.49869 0.011175 0.003765 0.011509
2.81456 7.55896 7.26782 -0.005281 0.005469 0.000672
17.12677 8.34498 9.18067 0.003296 -0.004647 0.002899
3.96738 11.54519 13.55736 0.006747 0.009732 0.008567
6.42587 10.11092 12.44427 0.003260 -0.002149 0.004201
16.93260 8.46351 15.28204 -0.000467 0.004054 -0.007352
1.42339 12.02642 1.55376 -0.001551 0.006269 0.002511
4.78472 14.79776 14.00074 0.000400 0.004461 0.006631
3.10782 15.32866 11.36962 -0.000697 0.000396 -0.002661
3.01803 12.97252 16.24675 -0.007508 -0.003649 -0.001499
10.47411 5.73626 4.72095 0.002020 0.009728 0.005277
11.51854 4.92602 11.72950 -0.004694 -0.010915 -0.001895
8.56662 2.89762 15.59716 0.004995 -0.006533 0.011538
10.13111 11.43615 5.56859 0.002622 0.005315 0.000511
5.80468 7.26037 7.40083 0.009303 -0.004159 -0.000115
6.49290 6.73295 15.63868 -0.007469 -0.004126 0.003002
6.87035 12.24698 9.86491 -0.005364 0.016966 -0.007803
8.79196 12.86272 15.55028 -0.000919 -0.013589 0.004674
15.84638 1.40096 5.61592 -0.001996 0.004246 0.004036
15.28942 2.50740 2.74002 -0.009743 0.005410 0.001506
14.67170 2.28503 8.42491 -0.004459 0.002965 0.000809
11.65435 1.98538 7.42452 0.006081 0.003045 -0.004308
12.71573 0.09520 9.91314 0.000400 0.007487 -0.002795
15.39276 6.29875 13.67369 0.004353 0.006485 0.006962
13.58282 0.33548 15.54809 0.000972 0.002390 0.006920
11.74908 6.96353 7.69337 0.000221 0.003376 -0.000957
14.66481 9.36256 13.06307 0.001478 0.001798 -0.003800
11.76422 11.90487 0.26379 -0.006499 0.004936 -0.008689
15.56441 14.23318 5.45502 0.005340 0.005102 -0.004051
12.61215 14.61613 1.28304 -0.005053 -0.001699 -0.006329
16.37026 14.34498 13.83383 -0.005082 -0.003706 0.000690
6.80322 4.15150 6.15297 0.002424 0.005948 0.002493
3.47847 2.10700 14.69243 -0.003012 -0.005338 0.003948
3.42571 6.39181 15.41925 -0.005950 -0.004919 0.001901
4.70488 9.79156 15.72374 -0.000369 0.002211 0.005075
1.35486 15.81296 6.58350 0.008902 -0.000044 0.004530
7.08479 6.80833 3.86101 0.001681 0.002683 0.003601
7.62956 10.46390 15.87023 -0.004555 0.000732 0.004855
7.38157 15.83150 1.55123 0.003047 -0.000591 -0.002867
15.53374 16.68656 8.07397 -0.010267 -0.004635 0.003409
13.07039 4.71548 1.85974 0.015403 -0.006970 0.001376
15.87296 15.96107 16.82748 -0.008441 -0.005037 0.002625
13.34848 2.56906 12.76963 -0.001997 -0.004549 0.000052
0.54706 6.59149 4.24088 0.005677 0.008225 -0.000735
15.17780 9.35874 4.88124 -0.018403 -0.012814 -0.003646
11.02735 13.44464 10.78078 0.006092 0.003615 -0.000283
15.20733 12.98361 2.70552 0.000653 -0.002391 -0.001599
12.81788 15.23713 12.30100 -0.004095 -0.001107 -0.000884
4.39476 11.94802 6.75112 -0.007574 -0.005817 -0.000199
8.12588 8.18788 9.06342 0.005298 0.008144 0.001816
13.21771 16.99140 3.11039 0.007985 0.004993 0.003930
13.75141 3.73952 5.12400 0.000072 -0.009774 -0.000602
11.39619 6.87400 15.36185 -0.012346 -0.008409 -0.007168
4.66480 2.61216 5.41788 -0.002014 0.002100 0.009403
5.77266 4.25612 3.44923 -0.002897 0.002978 0.006688
0.36053 1.70382 8.04667 -0.002666 -0.001648 -0.003014
1.81976 0.51657 10.02872 0.000670 -0.001635 0.000119
4.77190 3.00470 12.35697 -0.002989 -0.003844 -0.001099
1.52664 3.13934 9.99232 0.000632 0.008967 0.005677
4.97438 5.60548 13.25865 0.001618 0.006604 0.005684
2.98177 4.80183 11.55265 0.001346 0.004059 -0.003229
16.33368 1.35572 16.31341 -0.000461 -0.002603 0.003801
16.80712 6.21978 0.10094 0.005421 0.006754 -0.003911
4.30965 8.25890 4.90519 -0.001169 -0.001423 -0.002321
5.61404 9.67593 2.97707 0.012742 -0.001698 -0.014934
0.94878 5.35208 6.79839 0.006550 -0.007197 -0.001635
1.86225 5.68677 9.33564 0.006375 -0.000148 0.002003
4.77897 8.27676 13.59230 -0.000145 0.002153 -0.002001
0.08149 7.34902 8.20049 0.013375 -0.000658 -0.000157
4.25722 14.64891 5.62023 0.005908 -0.000029 -0.010498
1.62710 14.74869 0.95353 -0.000176 -0.001682 -0.001063
4.09278 0.12595 5.64783 -0.004123 -0.014081 -0.005807
5.59375 16.04843 3.85169 -0.006478 0.003152 0.000772
2.98271 15.90220 3.38394 0.001327 -0.004194 0.001730
3.06453 14.08990 7.95681 -0.001001 0.000989 0.008967
0.21163 13.47292 7.69828 0.004451 0.006990 0.001327
1.09544 15.18110 9.47486 -0.000190 -0.004653 -0.001860
4.58451 0.31172 12.77243 0.001280 -0.003927 -0.006463
5.89799 15.70899 11.31325 -0.006025 0.000382 0.004355
16.99310 13.12086 16.34796 0.000816 -0.006203 0.001170
9.66533 2.86192 5.50436 -0.009271 -0.001511 0.001421
8.38506 4.27297 3.34273 -0.009261 -0.009396 0.000448
8.64378 1.32303 7.49321 -0.007557 0.000423 -0.001625
5.93818 1.22026 7.42793 -0.004452 -0.001498 -0.001371
7.25308 0.28630 9.61063 -0.004930 0.001727 0.004051
10.18405 2.84171 13.23251 0.001323 -0.024273 0.006215
7.21698 2.88429 9.17943 -0.007099 -0.011370 -0.010885
9.17374 5.36053 13.46345 0.007214 -0.002444 -0.003054
8.74049 4.08755 11.06054 -0.011278 0.001362 -0.014766
6.28189 1.78233 14.19401 0.006911 0.004085 -0.007682
6.86446 5.66159 1.34982 -0.004793 -0.004384 0.000969
9.82704 8.66798 4.68119 0.001229 0.007033 -0.003879
7.01576 8.40459 1.17076 -0.005225 0.018090 0.012890
10.89518 10.31097 2.69503 0.001040 -0.001962 0.000779
8.26425 10.07930 3.09555 0.002814 -0.001463 0.002205
8.64893 6.95736 6.58482 0.006370 0.003402 -0.000721
7.86649 5.42196 8.76715 -0.003044 0.012953 -0.012220
10.11141 10.02685 13.83018 -0.011425 -0.069729 -0.012845
10.84120 12.60161 13.72936 0.014365 0.006539 0.009691
11.31381 10.92821 11.66127 -0.000189 -0.006739 0.019587
8.79586 11.85281 12.25590 -0.004846 0.009886 0.005922
8.83678 6.90697 0.05902 0.020636 -0.020305 -0.039330
6.85143 11.17719 1.08638 0.002723 0.009674 -0.005768
10.24994 14.59153 5.57326 0.002817 0.001125 0.000953
10.20290 0.18269 5.57437 -0.007039 -0.002976 -0.005792
10.65777 16.00120 3.18656 0.002833 -0.001516 -0.005202
8.27906 15.90478 4.36813 -0.014584 -0.006185 -0.007115
8.80701 13.35288 7.58797 0.000834 0.007373 0.001211
5.99575 14.01431 7.74546 -0.009208 0.004567 -0.008521
9.76049 15.06930 13.83946 0.015831 -0.020035 0.009597
7.79977 14.91116 9.58535 0.002353 -0.014142 -0.009629
9.35916 0.50021 14.14773 0.001935 -0.014872 -0.007828
8.38061 16.34712 11.84489 0.004444 0.001314 0.003347
5.77767 12.64481 15.63533 0.006719 0.002012 0.002866
11.64818 0.15458 0.75714 0.002316 -0.007470 -0.001147
13.23281 2.25215 0.49067 -0.000217 -0.005647 0.000570
16.60795 4.04070 4.87169 -0.003205 -0.003395 -0.006843
12.63511 3.00872 10.03594 0.002766 -0.015394 -0.014831
0.20205 5.10757 11.38997 0.000717 0.002804 0.008050
14.52149 4.69558 11.34186 -0.002449 -0.007642 0.004710
11.18362 1.77268 15.72802 0.014838 -0.009946 0.011359
14.26894 7.42151 0.97802 0.002463 0.000514 0.000397
12.44814 9.22735 0.54422 -0.007602 0.013288 0.005371
16.41681 11.63934 6.02653 -0.005398 -0.001275 -0.008974
0.40091 10.55793 3.71618 0.003902 0.002660 -0.004188
15.60092 6.09333 6.23497 -0.005598 0.007124 0.007160
11.21233 7.77270 6.64875 -0.017671 0.002504 0.001334
15.25730 11.84693 14.44653 0.001726 0.003494 -0.002315
16.25448 11.51787 12.01660 -0.001460 0.011873 -0.008922
13.64304 12.01197 12.14732 -0.000712 -0.003378 -0.000385
14.11361 8.32032 15.60124 -0.004085 -0.005229 0.002218
12.19046 6.80314 16.55788 0.007225 -0.001060 -0.000033
14.55872 12.90518 7.66148 -0.012280 -0.001173 0.003130
11.71464 13.31059 7.50178 -0.002524 0.002965 -0.005388
12.94460 11.95867 9.54983 0.005781 -0.004774 -0.004804
13.49846 14.57603 9.42534 0.004997 -0.001245 -0.002381
15.84777 17.04397 13.95544 0.001924 0.003557 -0.000927
0.45396 16.23702 11.96281 -0.002301 -0.001661 0.003749
15.13132 15.96929 11.39944 0.000344 0.002432 -0.001024
14.18066 13.48260 16.15465 0.001511 -0.004570 0.002793
11.53692 14.16039 15.70957 0.000505 0.006431 -0.002449
16.91806 4.76096 2.16682 0.003822 -0.001941 0.006125
1.64345 0.97405 16.06905 0.002730 0.004269 0.000996
3.91825 10.73069 4.49731 0.006638 0.000941 0.004154
0.19998 8.00292 10.18826 0.013403 -0.002671 0.009784
1.73968 7.63132 17.04446 0.004281 0.005080 0.000005
16.09463 8.72115 9.16617 -0.014121 0.006600 -0.002745
6.99096 0.78831 16.44510 -0.006789 -0.005185 -0.004202
5.93903 2.95185 16.45000 0.001331 0.001842 0.007622
10.71222 3.40248 3.34442 -0.007056 0.000687 -0.009238
8.33421 10.09429 10.58043 0.003031 0.000868 -0.013262
7.02463 13.34261 0.42032 0.006910 0.001760 0.001649
10.76109 16.83710 12.26677 -0.001702 0.005803 0.005389
15.37160 4.08769 0.47089 0.010909 -0.008223 0.005115
16.11549 3.76858 13.11391 -0.004429 0.003568 0.002171
0.58548 9.55421 6.01652 0.007224 0.008196 0.012550
13.32302 10.73074 2.36951 0.001530 0.008694 -0.001243
12.14447 7.62971 8.47477 -0.007815 -0.005823 0.001167
12.57998 6.34441 7.31351 0.006443 -0.010085 -0.002218
13.13972 14.26377 4.11913 -0.009762 0.004346 -0.001251
0.52149 15.53200 3.10264 0.006292 -0.005009 -0.010829
13.77999 12.12981 4.91370 -0.001294 0.002038 -0.003677
0.91478 1.01029 2.45947 0.001811 0.000166 0.008218
1.86492 3.64317 0.50488 0.010237 0.013312 0.002649
3.25579 4.95364 6.01848 -0.010135 -0.010102 0.004253
2.80567 2.99287 7.30521 0.005828 -0.001241 -0.001666
5.99787 6.08909 10.70437 0.008404 0.001175 -0.007783
16.22306 9.73743 0.90025 0.000848 -0.007147 -0.000325
2.39887 8.16986 2.62314 -0.009273 0.000399 -0.003073
2.23149 8.28926 6.67348 0.007848 -0.001749 0.001397
2.89356 11.34117 13.72112 -0.001399 -0.009828 -0.002414
5.79431 9.59931 11.68171 -0.004283 -0.000115 -0.004577
0.58736 8.18090 14.59720 0.003865 0.002267 -0.000256
0.82807 12.58639 2.29816 -0.000101 -0.005016 -0.001900
5.85853 14.87788 14.26145 0.004005 0.015088 0.001109
2.68251 14.45719 11.90297 -0.009766 -0.005845 -0.006238
3.07281 11.87315 16.39612 -0.004487 0.000118 0.001247
10.74196 6.07686 3.69951 -0.000912 0.004068 0.002772
11.31307 5.46012 10.78433 0.008823 0.004584 -0.014683
8.46730 3.88294 15.09236 0.014354 -0.000695 -0.005060
11.18236 11.10073 5.67727 -0.004298 0.005490 0.001160
5.85963 8.36501 7.51214 0.003547 -0.002389 0.006253
6.80984 5.67805 15.49370 -0.004100 0.003332 -0.004093
6.40756 11.44479 9.25426 0.003285 0.000021 0.001993
9.37043 11.92662 15.66507 0.002696 0.005961 0.003206
16.81797 1.05650 5.21500 -0.002891 0.003664 -0.005307
15.21398 1.41348 2.67450 -0.006167 -0.001298 -0.004829
14.57978 3.31161 8.03333 0.007604 0.009737 -0.006235
12.34422 1.78241 6.58026 -0.000753 -0.003471 -0.001728
11.93117 16.69213 9.30341 -0.002569 -0.009402 0.003086
15.90884 5.79731 14.51949 -0.002976 0.003855 0.001101
13.37232 0.87424 14.60830 0.001255 0.000445 -0.004572
13.57365 9.17514 13.06702 0.000197 -0.010015 0.000919
11.56064 11.32955 16.49107 -0.004478 -0.003585 -0.000319
15.12598 15.14803 5.87388 -0.000481 -0.000870 0.004616
12.37501 13.85903 2.05140 0.005209 -0.004090 0.004417
16.66567 13.52209 13.15510 0.003411 0.001538 0.000565
2.37581 1.03754 1.51281 0.003686 0.005765 0.001571
1.04453 3.64376 16.09553 0.002522 0.004281 -0.001349
3.51907 5.61113 4.41659 -0.003910 -0.008032 -0.008601
3.92882 2.60576 8.58611 0.009314 0.003669 0.000823
5.22434 4.92586 9.64872 0.001585 0.001754 0.001013
16.55082 8.48955 2.06689 -0.003165 -0.009683 0.000420
3.25333 9.21047 1.50723 -0.003714 0.001690 0.002887
3.19791 8.14471 8.12331 0.007346 0.003073 -0.004059
4.06256 11.90643 12.51984 0.003504 -0.002562 -0.003416
7.15307 9.31408 12.70379 -0.004670 0.013695 -0.000882
17.02703 9.56370 15.36077 0.006854 0.004975 0.006898
2.46794 12.22322 1.87323 0.005465 0.008899 -0.000885
4.29166 15.46666 14.73688 -0.006619 -0.003845 -0.000510
3.55245 14.89566 10.45484 -0.004785 -0.001338 -0.002960
3.66475 13.35205 17.06645 0.002419 -0.008766 0.001792
11.45212 5.49169 5.18000 -0.001776 0.005073 -0.000053
11.78705 5.71419 12.45566 0.012005 0.003973 0.003401
8.90416 3.07714 16.63170 0.007086 -0.001575 -0.004181
9.59560 10.83243 6.32662 0.000730 -0.003643 -0.001212
5.27451 6.95789 8.32872 -0.002211 0.001997 -0.001205
7.28201 7.28648 15.09202 0.005273 -0.002921 -0.000591
6.00382 12.80209 10.27964 0.001263 -0.001042 0.000782
8.25901 12.67866 14.59036 -0.000270 0.006908 -0.004368
15.12182 0.61250 5.33706 -0.001907 -0.004656 -0.000508
16.30669 2.73890 2.37850 0.002975 0.001102 0.001657
15.11991 2.42992 9.42843 0.006660 0.002469 0.005882
11.59584 3.09324 7.43441 0.006544 0.003109 0.002096
12.11715 0.45078 10.77602 -0.000209 -0.006151 0.001734
14.34548 5.93750 13.76437 -0.000583 -0.006339 -0.006189
13.17495 16.45725 15.35232 -0.008950 -0.002561 -0.005390
15.01589 8.98568 12.08531 -0.005544 -0.004049 -0.004816
10.78349 12.34810 0.53438 -0.002370 -0.011621 0.005107
16.44354 14.51954 4.85881 0.004239 -0.000682 -0.001629
13.68536 14.81597 1.45995 0.001417 0.002759 0.009589
0.18019 14.70267 14.29033 -0.001094 0.003123 -0.001324
6.48531 4.17822 7.20099 -0.000122 0.007614 0.002309
7.37343 3.22572 6.01676 -0.002956 -0.000939 -0.008746
7.48858 4.98793 5.98732 -0.008649 -0.006044 0.004256
3.57566 3.11954 15.11035 0.006165 -0.001808 -0.004477
2.48868 2.01604 14.22312 -0.002425 -0.000158 -0.000824
3.53214 1.38985 15.52115 0.004605 -0.007036 0.007162
3.33243 7.04134 16.29630 -0.003496 0.000892 -0.004930
2.50017 6.44237 14.82727 0.000064 0.003882 -0.000530
3.54957 5.35977 15.78365 -0.009900 -0.005340 0.006312
5.14515 8.90141 16.18606 0.005099 -0.005969 -0.000216
4.90015 10.64981 16.36776 -0.007308 0.000322 -0.005734
3.61052 9.62450 15.68262 -0.004500 0.003360 0.001309
0.35580 16.21057 6.39663 -0.010712 0.007509 0.007817
2.03613 16.65450 6.74950 -0.002408 -0.006602 -0.000819
1.66493 15.29024 5.66590 0.010346 -0.001777 -0.001354
6.21910 7.40306 3.55476 -0.003127 -0.002952 -0.005794
7.06993 6.71888 4.94919 0.005163 -0.001813 -0.002752
7.97391 7.38922 3.58119 -0.004636 -0.005623 0.002742
6.94678 9.66495 16.14896 0.007339 0.005119 -0.001763
7.75094 10.48791 14.78051 -0.007469 -0.002353 -0.010966
8.61148 10.17964 16.28047 -0.001270 0.003967 0.007972
7.19999 14.77410 1.21111 0.004718 0.001087 0.001891
6.69082 16.48026 0.99459 -0.007051 0.005862 -0.005067
8.42182 16.09707 1.32235 -0.002882 -0.003655 0.001507
16.14957 15.88009 7.67881 0.008006 0.002921 -0.007568
15.64511 16.65446 9.16810 -0.004187 0.004322 -0.005143
14.48442 16.45632 7.83875 0.001615 -0.003129 0.006026
12.23387 4.37704 2.49416 0.001257 -0.004652 0.006748
13.62909 5.50067 2.38276 -0.001619 -0.003113 0.003786
12.64352 5.14098 0.93854 0.002625 -0.003515 -0.007719
16.93354 15.68713 16.79222 0.004192 -0.002046 -0.009867
15.26401 15.05783 16.85379 0.004851 0.009200 -0.000261
15.71030 16.46812 0.64396 -0.005336 0.002901 0.006651
14.27336 2.00581 12.57694 0.000388 0.000657 -0.011618
13.44895 3.05881 13.75038 -0.008610 0.000378 0.002041
12.49716 1.87798 12.82557 0.003035 0.004816 0.002348
0.92544 7.53988 4.64657 -0.002155 0.002365 -0.006804
1.37827 6.07941 3.73598 0.013691 0.000706 -0.002932
16.93045 6.77891 3.48811 -0.000389 0.007814 0.003827
14.55737 9.87200 4.13161 0.002629 0.000507 0.003750
15.34678 8.33005 4.53518 -0.002430 0.000016 0.001852
14.59688 9.30242 5.81441 0.002998 0.000287 -0.006708
11.32882 14.34994 10.25398 0.005878 -0.005699 -0.004075
10.36466 12.88825 10.09628 0.007349 -0.007094 -0.004057
10.41694 13.73038 11.63903 -0.005963 0.002031 0.012764
15.66740 13.88135 2.26686 -0.005375 0.001251 -0.001446
16.01384 12.27358 2.93421 0.004815 -0.004240 0.003264
14.56455 12.51457 1.95211 -0.001129 0.006792 -0.003082
13.37774 14.38479 12.71148 0.000002 0.000640 -0.000280
12.99501 16.09658 12.96667 -0.002206 0.000143 -0.002494
11.76138 15.00058 12.34493 0.012260 0.014267 0.002672
3.44360 11.64301 6.29819 0.000025 0.001305 0.001114
5.21595 11.59378 6.11499 0.000132 0.010543 -0.001410
4.47588 11.44800 7.72926 -0.004325 0.000379 -0.000361
9.15611 8.04161 9.41997 0.000138 0.002170 0.003488
8.07408 9.17379 8.58041 -0.001450 0.002895 0.005918
7.47482 8.20501 9.94875 0.002344 0.001567 -0.005469
13.31759 16.41036 4.03694 0.002860 -0.002376 -0.007839
14.19533 16.99282 2.61121 -0.000673 -0.004617 -0.000545
12.98568 0.87102 3.38038 0.000066 0.003116 0.001669
13.67539 3.91641 6.20268 0.004175 -0.007471 0.007496
13.67564 4.72102 4.63555 0.003486 -0.002361 -0.008354
12.89138 3.13167 4.80614 -0.003345 -0.000828 0.001321
15.80919 6.64611 7.02255 0.001918 -0.012104 -0.009660
10.99071 6.30345 8.15050 0.003147 0.017008 -0.005946
0.65707 9.22510 8.95058 0.000555 -0.014358 -0.004536
16.09102 11.82374 11.10913 0.005360 -0.000611 0.015038
10.10215 9.15009 13.40889 0.000683 0.059986 0.028721
9.11365 6.41474 16.41559 -0.012019 0.025916 0.042277
15.01080 6.88544 0.63680 -0.008048 -0.000843 0.003932
10.65551 7.68430 15.43778 -0.011655 0.003005 0.000121
12.03080 7.05831 14.47813 -0.002437 -0.013408 0.012202
10.87262 5.92022 15.20575 0.009584 0.014849 -0.001472
-----------------------------------------------------------------------------------
total drift: 0.062031 -0.023708 0.087504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3332389011 eV
energy without entropy= -2279.3568929650 energy(sigma->0) = -2279.34112359
d Force = 0.2103366E-04[ 0.151E-05, 0.406E-04] d Energy = 0.1992144E-04 0.111E-05
d Force =-0.1015597E+00[-0.102E+00,-0.102E+00] d Ewald =-0.1015599E+00 0.191E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6464132E-03 (-0.8980951E-02)
number of electron 1204.0000348 magnetization
augmentation part 54.0299999 magnetization
free energy = -0.227933387862E+04 energy without entropy= -0.227935754910E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1889954E-03 (-0.2475448E-03)
number of electron 1204.0000348 magnetization
augmentation part 54.0303051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
0.9252
free energy = -0.227933406762E+04 energy without entropy= -0.227935774042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3200141E-04 (-0.8060480E-05)
number of electron 1204.0000348 magnetization
augmentation part 54.0302007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
1.0349 1.7575
free energy = -0.227933403562E+04 energy without entropy= -0.227935771417E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1128412E-04 (-0.5773103E-05)
number of electron 1204.0000348 magnetization
augmentation part 54.0301844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.9634 0.9334 0.9334
free energy = -0.227933402433E+04 energy without entropy= -0.227935771033E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.5773036E-06 (-0.1359818E-05)
number of electron 1204.0000348 magnetization
augmentation part 54.0301844 magnetization
free energy = -0.227933402376E+04 energy without entropy= -0.227935771083E+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 -89.5006 2 -89.9734 3 -90.3119 4 -88.6740 5 -89.6374
6 -88.8989 7 -90.0162 8 -89.2625 9 -89.2562 10 -88.8352
11 -89.0614 12 -88.8650 13 -89.4064 14 -88.7257 15 -88.5841
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5188.17142 -8311.96503 -4970.21543 604.43976 -1726.99164 949.97422
Hartree 13019.60013 10474.90846 12498.15488 401.91076 -1729.44123 458.36341
E(xc) -4966.86028 -4968.51296 -4965.58702 1.42301 0.59614 1.38687
Local -22785.05172-17161.25300-22401.86738 -974.09875 3509.17513 -1333.44538
n-local -577.79062 -581.23104 -541.82574 -14.03501 -3.84808 6.78600
augment 254.67212 256.65985 245.85446 0.96717 -2.26085 -5.07270
Kinetic 19037.53487 19120.88581 18898.64182 -13.72980 -37.13045 -104.96027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4300370 -160.8710334 -227.2075476 6.8771283 10.0990219 -26.9678462
in kB -62.3919877 -51.0973968 -72.1678351 2.1843793 3.2077479 -8.5657853
external PRESSURE = -61.8857399 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.175E+02 0.157E+02 0.262E+02 0.430E-12 0.142E-13 -.161E-11 0.176E+02 -.157E+02 -.261E+02 -.325E-02 -.893E-02 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68133 1.47800 17.07003 0.001921 -0.002363 -0.001878
4.50602 1.46141 6.59360 0.004474 0.001611 0.006438
16.86472 4.67879 0.68817 -0.007679 -0.001848 0.000443
5.32383 4.10944 5.05634 0.000868 0.006003 0.004103
1.69555 1.80876 9.00647 -0.000925 0.000261 -0.005058
4.81588 1.78567 13.45719 -0.001493 -0.009483 -0.003468
1.62798 4.66225 10.61216 -0.004864 0.000170 0.004400
4.61458 4.60473 11.99247 0.005610 0.000470 0.005780
0.28355 7.88301 17.00586 0.002639 0.000758 -0.000753
4.32806 7.11865 6.15016 -0.000178 -0.004410 0.005998
1.13962 10.22896 2.23190 0.003488 0.005576 -0.001517
4.18473 9.47711 3.76206 0.012541 -0.003380 0.002896
1.46250 6.43984 7.93870 -0.002787 -0.005142 -0.002429
4.93927 6.82487 14.42679 -0.001543 -0.003749 0.002653
5.05872 9.96663 13.85926 -0.002177 0.001332 0.005081
1.35045 13.24709 0.05018 -0.001861 0.007300 -0.001357
4.45780 13.76767 7.05522 -0.015789 0.001580 -0.004785
1.65009 15.87789 2.19535 0.004115 0.001249 -0.001291
4.09534 15.97224 4.65155 -0.001564 0.003295 -0.004003
1.44028 14.58922 7.97900 0.013696 0.011614 0.003391
4.40280 13.01189 14.78834 -0.008061 0.001774 -0.005895
1.57055 16.17927 10.72545 0.002352 0.001282 0.002815
4.60767 15.85336 12.37571 0.001863 -0.006447 0.004425
6.90336 2.08562 15.69530 -0.002149 0.004253 0.002917
9.97775 1.57044 6.54062 -0.000435 0.002165 0.002719
7.04664 5.21326 2.94553 0.011183 -0.002325 0.000902
9.73280 4.03411 4.28039 -0.001891 0.001578 -0.002007
7.26587 1.43588 8.43238 0.001106 -0.007505 -0.002278
9.87624 2.01226 14.62095 0.007764 0.008477 -0.005872
7.50985 4.31771 9.99600 0.010481 -0.005484 0.011073
9.79579 4.34622 12.43656 0.015714 -0.013452 -0.012500
7.20674 6.97938 0.32966 0.002880 0.006890 0.003315
9.96756 7.32264 5.65936 -0.003695 0.005816 -0.001283
6.96290 9.86668 2.01671 0.006544 0.003395 -0.000037
9.71562 10.14445 3.88903 -0.000497 0.005502 -0.002579
7.63122 6.83409 7.90047 0.004212 -0.000192 0.007099
7.61308 11.15815 11.31649 -0.002637 -0.004659 -0.004144
10.24180 11.34759 12.86570 0.001289 -0.000535 0.009591
7.15821 12.17243 16.60648 -0.004033 0.003539 0.002307
10.21307 13.22164 6.58867 -0.003166 -0.002979 -0.000810
7.07918 15.94949 3.33386 -0.007208 -0.000638 -0.008387
9.95157 15.95793 4.69910 0.001130 -0.003855 -0.002166
7.43912 13.62685 8.61770 -0.006018 0.000609 -0.005328
10.19914 13.76404 14.77362 0.005531 0.001594 -0.006073
7.31877 16.12227 10.60446 -0.003377 -0.001776 0.000898
9.54751 16.47830 13.01550 0.001729 -0.007839 -0.003191
12.33675 1.11912 16.71735 0.006034 -0.004215 -0.009957
15.96486 1.27592 7.52886 -0.007308 -0.002046 0.004511
14.06392 3.21954 1.49093 -0.002560 -0.007261 -0.004763
15.37505 2.95154 4.65552 -0.005300 -0.002070 0.004248
12.91085 1.76468 8.96260 -0.002263 0.002733 0.002185
15.45760 0.11040 15.57562 -0.006737 -0.006154 0.000873
13.01785 3.83267 11.43436 -0.011512 -0.004698 -0.002560
15.89041 4.97771 12.26784 -0.005710 -0.001977 0.003620
13.24627 7.99079 16.96665 -0.014235 -0.001568 -0.001086
16.98382 5.47683 5.58040 -0.002409 0.001854 0.005096
12.10927 10.52399 1.53791 -0.000456 0.008204 -0.002656
16.77331 10.26781 5.16398 -0.000924 -0.005903 0.002184
15.27509 8.13258 14.39365 -0.002636 0.005054 -0.004889
12.33193 12.11163 11.09892 0.001601 -0.000468 0.002244
14.90040 11.23170 12.94083 -0.007222 0.005152 -0.001879
12.59620 13.54134 16.83031 -0.002194 0.001939 -0.010081
16.00234 13.03546 6.79923 0.001880 0.001684 -0.003233
11.91272 16.22826 2.01638 0.001147 0.003422 -0.008061
14.32590 13.37951 4.30989 -0.005005 0.008305 -0.003372
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14.56440 12.51461 1.95202 0.000925 0.007947 -0.001268
13.37744 14.38501 12.71150 0.003070 -0.004317 0.001803
12.99529 16.09671 12.96666 -0.003605 -0.002882 -0.005975
11.76149 15.00076 12.34512 0.004491 0.013229 0.002505
3.44345 11.64266 6.29816 -0.001848 0.001842 -0.000112
5.21574 11.59457 6.11506 0.003794 0.006242 -0.004233
4.47559 11.44797 7.72919 -0.003296 -0.000994 0.001508
9.15612 8.04205 9.42017 0.004372 0.000845 0.004929
8.07433 9.17400 8.58063 -0.002704 0.004766 0.004405
7.47486 8.20491 9.94867 0.001733 0.002337 -0.004772
13.31754 16.41027 4.03675 0.003781 -0.002953 -0.006815
14.19540 16.99299 2.61112 0.000229 -0.005904 -0.001127
12.98607 0.87104 3.38048 -0.001359 0.006405 0.002849
13.67564 3.91609 6.20268 0.003310 -0.007087 0.006860
13.67613 4.72061 4.63543 0.001304 -0.002028 -0.007735
12.89102 3.13144 4.80626 -0.000368 0.001089 0.001808
15.80940 6.64568 7.02230 0.004869 0.002133 0.010432
10.99055 6.30371 8.15029 0.003380 0.015844 -0.004674
0.65736 9.22479 8.95042 -0.001828 -0.014205 -0.003030
16.09128 11.82392 11.10926 0.001521 0.004731 -0.000918
10.10218 9.15099 13.40935 0.000056 -0.028512 -0.013228
9.11331 6.41523 16.41636 0.006805 -0.006070 -0.009471
15.01036 6.88545 0.63682 -0.009071 0.000241 0.005360
10.65545 7.68413 15.43774 -0.014228 0.005123 0.000520
12.03073 7.05815 14.47849 -0.001606 -0.013344 0.008358
10.87237 5.92035 15.20562 0.005412 0.005103 -0.001317
-----------------------------------------------------------------------------------
total drift: 0.070403 -0.024840 0.083618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3340237563 eV
energy without entropy= -2279.3577108301 energy(sigma->0) = -2279.34191945
d Force = 0.7830482E-03[ 0.219E-03, 0.135E-02] d Energy = 0.7848551E-03-0.181E-05
d Force =-0.2580017E+00[-0.259E+00,-0.257E+00] d Ewald =-0.2580009E+00-0.712E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000785 1 .order -0.000783 -0.001347 -0.000219
(g-gl).g = 0.284E-02 g.g = 0.287E-02 gl.gl = 0.708E-02
g(Force) = 0.287E-02 g(Stress)= 0.000E+00 ortho = 0.276E-04
gamma = 0.40118
trial = 0.46707
opt step = 0.55764 (harmonic = 0.55764) maximal distance =0.00114393
next E = -2279.334043 (d E = -0.00080)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1441760E-04 (-0.3370128E-03)
number of electron 1204.0000348 magnetization
augmentation part 54.0302490 magnetization
free energy = -0.227933403875E+04 energy without entropy= -0.227935773210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7644107E-05 (-0.9937185E-05)
number of electron 1204.0000348 magnetization
augmentation part 54.0302490 magnetization
free energy = -0.227933404640E+04 energy without entropy= -0.227935774179E+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 -89.5005 2 -89.9734 3 -90.3123 4 -88.6741 5 -89.6374
6 -88.8988 7 -90.0164 8 -89.2627 9 -89.2563 10 -88.8352
11 -89.0613 12 -88.8650 13 -89.4064 14 -88.7260 15 -88.5843
16 -89.8741 17 -89.9156 18 -90.1465 19 -91.0094 20 -89.5999
21 -88.6521 22 -89.4822 23 -89.0039 24 -88.1898 25 -90.1237
26 -89.0562 27 -89.2954 28 -90.0618 29 -89.1081 30 -89.1707
31 -87.6704 32 -89.1446 33 -89.3339 34 -89.1560 35 -90.0051
36 -88.8459 37 -88.5457 38 -89.2852 39 -87.9783 40 -90.6589
41 -91.3713 42 -90.9574 43 -90.1182 44 -88.9964 45 -89.8651
46 -89.1937 47 -90.1157 48 -88.5474 49 -90.4906 50 -89.1398
51 -88.8837 52 -89.3164 53 -88.5581 54 -89.3681 55 -89.4643
56 -89.2640 57 -89.2374 58 -88.9725 59 -89.0445 60 -89.4049
61 -89.4691 62 -89.4750 63 -89.7150 64 -89.7825 65 -88.0730
66 -90.4195 67 -90.2048 68 -89.3013 69 -89.8226 70 -54.0438
71 -54.2616 72 -52.8455 73 -53.4210 74 -52.8608 75 -53.3214
76 -53.0861 77 -53.0704 78 -54.7522 79 -52.7244 80 -52.9617
81 -53.3683 82 -53.2327 83 -52.8991 84 -52.8361 85 -53.0926
86 -53.1984 87 -52.2474 88 -52.4788 89 -53.6622 90 -53.0885
91 -52.8054 92 -53.3818 93 -51.8850 94 -53.3756 95 -54.1968
96 -52.8626 97 -53.4146 98 -53.1054 99 -53.3664 100 -53.2702
101 -54.3900 102 -53.1417 103 -53.0879 104 -53.1416 105 -53.3672
106 -53.3415 107 -52.5722 108 -52.8778 109 -52.7209 110 -52.5275
111 -53.1298 112 -52.4171 113 -51.5967 114 -54.5293 115 -52.8272
116 -53.7414 117 -53.1749 118 -52.6527 119 -53.3508 120 -52.8693
121 -52.7893 122 -53.1575 123 -52.6522 124 -53.1164 125 -52.6267
126 -53.6037 127 -53.3840 128 -54.0594 129 -75.3030 130 -75.0420
131 -75.2983 132 -75.4281 133 -75.0691 134 -75.3783 135 -74.9185
136 -75.2363 137 -75.7006 138 -76.5166 139 -75.1816 140 -74.9330
141 -75.5612 142 -75.5606 143 -74.6215 144 -75.6821 145 -75.9686
146 -75.6575 147 -75.9745 148 -77.2779 149 -76.0892 150 -75.5370
151 -75.5238 152 -75.3283 153 -75.1233 154 -75.2104 155 -75.5473
156 -75.5404 157 -75.2812 158 -75.6314 159 -75.5741 160 -75.4318
161 -74.3785 162 -75.1630 163 -71.5252 164 -74.4233 165 -74.9888
166 -74.9922 167 -75.3317 168 -74.8430 169 -75.3944 170 -75.0154
171 -75.2480 172 -74.8932 173 -75.2590 174 -74.9259 175 -75.1512
176 -75.1298 177 -74.6705 178 -73.5119 179 -76.0622 180 -76.0063
181 -76.1050 182 -77.2574 183 -75.6452 184 -75.5308 185 -75.1887
186 -75.4041 187 -75.0887 188 -75.3826 189 -74.1794 190 -75.8332
191 -76.4932 192 -75.7130 193 -74.8891 194 -75.5022 195 -75.0284
196 -75.3986 197 -75.4779 198 -75.4166 199 -75.4978 200 -75.3632
201 -75.2666 202 -75.1214 203 -75.4781 204 -75.4105 205 -75.4301
206 -75.3596 207 -75.1668 208 -75.6273 209 -75.5943 210 -75.3862
211 -75.4277 212 -75.5147 213 -75.3709 214 -75.3306 215 -75.5287
216 -75.1669 217 -36.7829 218 -35.8230 219 -35.1561 220 -36.9868
221 -35.7645 222 -37.0791 223 -35.1565 224 -35.0498 225 -35.4523
226 -34.9161 227 -33.9934 228 -35.2915 229 -37.6486 230 -35.2339
231 -35.4284 232 -35.4124 233 -36.6537 234 -36.6451 235 -35.6062
236 -36.0118 237 -35.4162 238 -37.6599 239 -37.9925 240 -36.9254
241 -37.1770 242 -36.7183 243 -37.0873 244 -37.0205 245 -37.0311
246 -36.5756 247 -36.8008 248 -37.2275 249 -37.0867 250 -36.5682
251 -36.8888 252 -36.9103 253 -37.0848 254 -36.1881 255 -36.1307
256 -36.8694 257 -37.0008 258 -36.4568 259 -37.1350 260 -36.0874
261 -37.3392 262 -38.0753 263 -36.8573 264 -37.2415 265 -36.9813
266 -37.1119 267 -37.1562 268 -37.0136 269 -36.8401 270 -37.2138
271 -37.2987 272 -36.9510 273 -37.7346 274 -37.9480 275 -36.9720
276 -37.1873 277 -36.8326 278 -37.2292 279 -36.9559 280 -37.0527
281 -36.4968 282 -36.6115 283 -37.2434 284 -37.0829 285 -36.7402
286 -36.8091 287 -36.8274 288 -37.1079 289 -36.1641 290 -36.6194
291 -36.8835 292 -37.0017 293 -36.3619 294 -37.0665 295 -36.1133
296 -37.3974 297 -38.2266 298 -36.9040 299 -37.1104 300 -36.9203
301 -37.1200 302 -37.2632 303 -37.0143 304 -37.0013 305 -37.1715
306 -37.4087 307 -37.1622 308 -36.5724 309 -36.5525 310 -36.6621
311 -36.7763 312 -36.7196 313 -36.7996 314 -36.5962 315 -36.6124
316 -36.6579 317 -36.3225 318 -36.1877 319 -36.5041 320 -37.0537
321 -36.9575 322 -37.1398 323 -36.3391 324 -36.4444 325 -36.4080
326 -35.5477 327 -35.5362 328 -35.5256 329 -37.6933 330 -38.0692
331 -38.0315 332 -36.8520 333 -36.7098 334 -36.8243 335 -37.5640
336 -37.4368 337 -37.1842 338 -37.1292 339 -37.1271 340 -37.2948
341 -36.4963 342 -36.5797 343 -36.4528 344 -37.1611 345 -37.2156
346 -37.2477 347 -36.6553 348 -36.6745 349 -36.6298 350 -36.6879
351 -36.5945 352 -36.5421 353 -37.0012 354 -36.9502 355 -36.9171
356 -36.5381 357 -36.6318 358 -36.4897 359 -36.8436 360 -36.8643
361 -37.0022 362 -36.4308 363 -36.5227 364 -36.5045 365 -37.4009
366 -37.6053 367 -37.5333 368 -37.1304 369 -37.1979 370 -37.3140
371 -39.2031 372 -36.6998 373 -37.0085 374 -39.7522 375 -39.5761
376 -38.9523 377 -39.7477 378 -36.3318 379 -36.4872 380 -36.1919
E-fermi : 0.7979 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6493 2.00000
2 -21.2120 2.00000
3 -20.6605 2.00000
4 -20.5183 2.00000
5 -20.5050 2.00000
6 -20.4036 2.00000
7 -20.3422 2.00000
8 -20.2714 2.00000
9 -20.2452 2.00000
10 -20.2154 2.00000
11 -20.1932 2.00000
12 -20.1638 2.00000
13 -20.1458 2.00000
14 -20.1055 2.00000
15 -20.0992 2.00000
16 -20.0762 2.00000
17 -20.0230 2.00000
18 -19.9234 2.00000
19 -19.8762 2.00000
20 -19.8325 2.00000
21 -19.8049 2.00000
22 -19.7773 2.00000
23 -19.7398 2.00000
24 -19.7218 2.00000
25 -19.6986 2.00000
26 -19.6754 2.00000
27 -19.6650 2.00000
28 -19.6381 2.00000
29 -19.6239 2.00000
30 -19.6133 2.00000
31 -19.5825 2.00000
32 -19.5631 2.00000
33 -19.5161 2.00000
34 -19.4840 2.00000
35 -19.4685 2.00000
36 -19.4473 2.00000
37 -19.4228 2.00000
38 -19.4015 2.00000
39 -19.3534 2.00000
40 -19.3340 2.00000
41 -19.3096 2.00000
42 -19.3039 2.00000
43 -19.2859 2.00000
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45 -19.2350 2.00000
46 -19.2292 2.00000
47 -19.1965 2.00000
48 -19.1902 2.00000
49 -19.1835 2.00000
50 -19.1452 2.00000
51 -19.1374 2.00000
52 -19.1257 2.00000
53 -19.1086 2.00000
54 -19.0876 2.00000
55 -19.0656 2.00000
56 -19.0508 2.00000
57 -19.0341 2.00000
58 -19.0232 2.00000
59 -19.0109 2.00000
60 -18.9838 2.00000
61 -18.9687 2.00000
62 -18.9510 2.00000
63 -18.9491 2.00000
64 -18.9371 2.00000
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69 -18.8508 2.00000
70 -18.7963 2.00000
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72 -18.7785 2.00000
73 -18.7697 2.00000
74 -18.7335 2.00000
75 -18.7053 2.00000
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77 -18.6445 2.00000
78 -18.6283 2.00000
79 -18.6170 2.00000
80 -18.5778 2.00000
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84 -18.2916 2.00000
85 -18.0503 2.00000
86 -17.9644 2.00000
87 -17.1641 2.00000
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89 -13.6210 2.00000
90 -13.5526 2.00000
91 -13.2381 2.00000
92 -13.0511 2.00000
93 -12.9502 2.00000
94 -12.8531 2.00000
95 -12.7705 2.00000
96 -12.7385 2.00000
97 -12.7331 2.00000
98 -12.6753 2.00000
99 -12.6256 2.00000
100 -12.5631 2.00000
101 -12.5261 2.00000
102 -12.4855 2.00000
103 -12.4645 2.00000
104 -12.4244 2.00000
105 -12.4036 2.00000
106 -12.3747 2.00000
107 -12.3430 2.00000
108 -12.3150 2.00000
109 -12.2914 2.00000
110 -12.2729 2.00000
111 -12.2310 2.00000
112 -12.2234 2.00000
113 -12.1971 2.00000
114 -12.1481 2.00000
115 -12.1400 2.00000
116 -12.1086 2.00000
117 -12.1038 2.00000
118 -12.0668 2.00000
119 -12.0491 2.00000
120 -11.9987 2.00000
121 -11.9833 2.00000
122 -11.9448 2.00000
123 -11.9175 2.00000
124 -11.9148 2.00000
125 -11.8886 2.00000
126 -11.8678 2.00000
127 -11.8445 2.00000
128 -11.8318 2.00000
129 -11.8280 2.00000
130 -11.7845 2.00000
131 -11.7585 2.00000
132 -11.7314 2.00000
133 -11.7231 2.00000
134 -11.6832 2.00000
135 -11.6237 2.00000
136 -11.6071 2.00000
137 -11.5968 2.00000
138 -11.5800 2.00000
139 -11.5270 2.00000
140 -11.5110 2.00000
141 -11.4463 2.00000
142 -11.4100 2.00000
143 -11.3929 2.00000
144 -11.3225 2.00000
145 -11.1643 2.00000
146 -11.0512 2.00000
147 -11.0482 2.00000
148 -10.6320 2.00000
149 -10.4840 2.00000
150 -10.3841 2.00000
151 -10.1451 2.00000
152 -10.0962 2.00000
153 -10.0633 2.00000
154 -9.8837 2.00000
155 -9.8317 2.00000
156 -9.8171 2.00000
157 -9.7749 2.00000
158 -9.6488 2.00000
159 -9.5941 2.00000
160 -9.4849 2.00000
161 -9.4743 2.00000
162 -9.4002 2.00000
163 -9.3761 2.00000
164 -9.3335 2.00000
165 -9.3034 2.00000
166 -9.1975 2.00000
167 -9.1803 2.00000
168 -9.1613 2.00000
169 -9.0761 2.00000
170 -8.9859 2.00000
171 -8.9684 2.00000
172 -8.9195 2.00000
173 -8.8801 2.00000
174 -8.8326 2.00000
175 -8.8006 2.00000
176 -8.7296 2.00000
177 -8.6939 2.00000
178 -8.6476 2.00000
179 -8.5837 2.00000
180 -8.4474 2.00000
181 -8.3988 2.00000
182 -8.3261 2.00000
183 -8.2752 2.00000
184 -8.2161 2.00000
185 -8.1849 2.00000
186 -8.1690 2.00000
187 -8.0935 2.00000
188 -8.0799 2.00000
189 -8.0308 2.00000
190 -7.9789 2.00000
191 -7.9568 2.00000
192 -7.9125 2.00000
193 -7.8397 2.00000
194 -7.7798 2.00000
195 -7.7353 2.00000
196 -7.6989 2.00000
197 -7.6600 2.00000
198 -7.6273 2.00000
199 -7.5893 2.00000
200 -7.5674 2.00000
201 -7.5374 2.00000
202 -7.5142 2.00000
203 -7.4788 2.00000
204 -7.4303 2.00000
205 -7.4063 2.00000
206 -7.3352 2.00000
207 -7.3339 2.00000
208 -7.2867 2.00000
209 -7.2629 2.00000
210 -7.2417 2.00000
211 -7.2021 2.00000
212 -7.1826 2.00000
213 -7.1388 2.00000
214 -7.1192 2.00000
215 -7.0832 2.00000
216 -7.0471 2.00000
217 -7.0203 2.00000
218 -6.9859 2.00000
219 -6.9595 2.00000
220 -6.9209 2.00000
221 -6.8822 2.00000
222 -6.8104 2.00000
223 -6.7823 2.00000
224 -6.7465 2.00000
225 -6.7045 2.00000
226 -6.6912 2.00000
227 -6.6832 2.00000
228 -6.6641 2.00000
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230 -6.6061 2.00000
231 -6.5856 2.00000
232 -6.5320 2.00000
233 -6.4950 2.00000
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235 -6.3990 2.00000
236 -6.3596 2.00000
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240 -6.1714 2.00000
241 -6.1558 2.00000
242 -6.1240 2.00000
243 -6.0966 2.00000
244 -6.0701 2.00000
245 -6.0454 2.00000
246 -6.0317 2.00000
247 -6.0016 2.00000
248 -5.9963 2.00000
249 -5.9578 2.00000
250 -5.9044 2.00000
251 -5.8832 2.00000
252 -5.8506 2.00000
253 -5.8238 2.00000
254 -5.7807 2.00000
255 -5.7725 2.00000
256 -5.7534 2.00000
257 -5.7399 2.00000
258 -5.7293 2.00000
259 -5.7145 2.00000
260 -5.7057 2.00000
261 -5.6871 2.00000
262 -5.6566 2.00000
263 -5.6397 2.00000
264 -5.6209 2.00000
265 -5.6040 2.00000
266 -5.5782 2.00000
267 -5.5708 2.00000
268 -5.5412 2.00000
269 -5.5238 2.00000
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272 -5.4791 2.00000
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274 -5.4463 2.00000
275 -5.4354 2.00000
276 -5.4270 2.00000
277 -5.4059 2.00000
278 -5.3984 2.00000
279 -5.3816 2.00000
280 -5.3554 2.00000
281 -5.3448 2.00000
282 -5.3146 2.00000
283 -5.2989 2.00000
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289 -5.2294 2.00000
290 -5.2158 2.00000
291 -5.2021 2.00000
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294 -5.1717 2.00000
295 -5.1534 2.00000
296 -5.1474 2.00000
297 -5.1377 2.00000
298 -5.1177 2.00000
299 -5.0954 2.00000
300 -5.0863 2.00000
301 -5.0752 2.00000
302 -5.0719 2.00000
303 -5.0539 2.00000
304 -5.0463 2.00000
305 -5.0286 2.00000
306 -5.0181 2.00000
307 -4.9996 2.00000
308 -4.9917 2.00000
309 -4.9774 2.00000
310 -4.9570 2.00000
311 -4.9466 2.00000
312 -4.9283 2.00000
313 -4.9230 2.00000
314 -4.9147 2.00000
315 -4.8924 2.00000
316 -4.8843 2.00000
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318 -4.8623 2.00000
319 -4.8510 2.00000
320 -4.8350 2.00000
321 -4.8269 2.00000
322 -4.8162 2.00000
323 -4.8095 2.00000
324 -4.8043 2.00000
325 -4.7876 2.00000
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327 -4.7630 2.00000
328 -4.7480 2.00000
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350 -4.4771 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5188.15955 -8311.96420 -4970.17777 604.98661 -1726.84494 949.97485
Hartree 13019.66469 10474.82534 12498.20763 402.06441 -1729.42093 458.39044
E(xc) -4966.86090 -4968.51373 -4965.58762 1.42422 0.59576 1.38693
Local -22785.13510-17161.14420-22401.94985 -974.75278 3509.03253 -1333.47842
n-local -577.79739 -581.24035 -541.83183 -13.99741 -3.84052 6.78757
augment 254.67409 256.66030 245.85586 0.96343 -2.26205 -5.07269
Kinetic 19037.54492 19120.88881 18898.65140 -13.87568 -37.13985 -104.96064
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4323637 -160.8511440 -227.1952976 6.8128139 10.1199860 -26.9719568
in kB -62.3927268 -51.0910793 -72.1639442 2.1639511 3.2144068 -8.5670910
external PRESSURE = -61.8825834 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.175E+02 0.157E+02 0.262E+02 -.210E-12 -.149E-11 0.812E-12 0.176E+02 -.157E+02 -.261E+02 0.239E-02 0.144E-01 0.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68131 1.47804 17.07004 0.002167 -0.000831 -0.001245
4.50603 1.46136 6.59360 0.003212 0.002030 0.006972
16.86461 4.67884 0.68816 -0.004726 -0.003864 0.001437
5.32383 4.10939 5.05634 0.000276 0.007504 0.005480
1.69555 1.80878 9.00646 -0.000940 0.000021 -0.004863
4.81588 1.78569 13.45720 -0.001789 -0.011780 -0.004234
1.62802 4.66223 10.61217 -0.006069 0.001613 0.004511
4.61463 4.60475 11.99245 0.004117 0.000359 0.006891
0.28351 7.88289 17.00589 0.003706 0.004402 -0.001652
4.32807 7.11862 6.15019 -0.000356 -0.004070 0.005863
1.13960 10.22896 2.23188 0.004941 0.005872 -0.000874
4.18471 9.47707 3.76204 0.014739 -0.002028 0.003761
1.46256 6.43985 7.93872 -0.002701 -0.004382 0.000611
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14.34550 5.93690 13.76397 0.003892 -0.001544 -0.004481
13.17413 16.45702 15.35205 -0.003285 0.007993 -0.002148
15.01552 8.98562 12.08504 -0.004048 -0.004412 -0.005261
10.78334 12.34721 0.53473 -0.005292 -0.006162 0.004137
16.44387 14.51993 4.85874 0.002972 -0.001961 -0.001699
13.68542 14.81660 1.46044 -0.003847 -0.000930 0.007439
0.18027 14.70325 14.29021 -0.006107 -0.000744 -0.002647
6.48538 4.17835 7.20103 -0.000898 0.007732 0.002105
7.37279 3.22606 6.01644 0.003707 -0.007913 -0.008467
7.48872 4.98807 5.98752 -0.008681 -0.005192 0.002794
3.57627 3.11936 15.11014 0.003431 -0.002551 -0.003731
2.48868 2.01569 14.22322 -0.002055 0.001321 -0.000288
3.53210 1.38969 15.52136 0.005498 -0.007029 0.007128
3.33248 7.04143 16.29614 -0.005149 0.000561 -0.004762
2.50008 6.44225 14.82715 -0.001276 0.005338 -0.001125
3.54866 5.35956 15.78396 -0.007842 -0.003838 0.005453
5.14504 8.90151 16.18592 0.006939 -0.008234 0.002172
4.90016 10.64989 16.36759 -0.007503 0.002663 -0.003348
3.61026 9.62422 15.68273 0.001457 0.005839 0.001281
0.35585 16.21034 6.39707 -0.005337 0.007175 0.007453
2.03649 16.65473 6.74941 -0.004920 -0.009339 0.000348
1.66511 15.29032 5.66600 0.010050 -0.001781 -0.000949
6.21930 7.40240 3.55453 -0.010094 0.004636 -0.006018
7.07011 6.71880 4.94906 0.003810 -0.002538 0.002654
7.97401 7.38948 3.58133 -0.006818 -0.007884 0.002066
6.94676 9.66465 16.14894 0.007217 0.006298 -0.000461
7.75065 10.48778 14.78035 -0.007433 -0.002397 -0.002546
8.61111 10.18033 16.28070 0.002510 0.000808 0.008248
7.19981 14.77404 1.21119 0.006766 0.002840 0.001758
6.69085 16.48019 0.99450 -0.008655 0.007502 -0.005494
8.42181 16.09730 1.32238 -0.002296 -0.005004 0.000177
16.14955 15.88069 7.67859 0.009805 -0.001278 -0.007699
15.64500 16.65461 9.16797 -0.003896 0.003457 -0.001004
14.48421 16.45562 7.83896 -0.000504 -0.001467 0.005120
12.23400 4.37661 2.49428 0.007107 -0.002555 0.002527
13.62929 5.50071 2.38290 -0.002508 -0.005897 0.002433
12.64404 5.14037 0.93850 0.000968 -0.001290 -0.006064
16.93336 15.68749 16.79179 0.002676 -0.003245 -0.008952
15.26386 15.05783 16.85385 0.002543 0.005160 -0.000113
15.71033 16.46809 0.64406 -0.005822 0.002570 0.006037
14.27292 2.00636 12.57642 0.010127 -0.007571 -0.010564
13.44882 3.05875 13.75037 -0.008334 -0.000262 0.000222
12.49697 1.87761 12.82576 0.006382 0.009559 -0.000302
0.92587 7.54048 4.64629 -0.004513 -0.000831 -0.006810
1.37852 6.07983 3.73594 0.013541 -0.000166 -0.002589
16.93055 6.77895 3.48822 -0.000358 0.009103 0.003133
14.55764 9.87182 4.13173 -0.005737 0.005391 -0.003885
15.34620 8.32996 4.53518 -0.000627 -0.009272 -0.001456
14.59679 9.30218 5.81426 -0.001110 0.000624 -0.001242
11.32927 14.34971 10.25387 0.004639 -0.002391 -0.005678
10.36501 12.88780 10.09630 0.007288 -0.004171 -0.004086
10.41711 13.73011 11.63914 -0.003675 0.002852 0.009566
15.66757 13.88154 2.26679 -0.009110 -0.004059 0.001658
16.01355 12.27388 2.93435 0.013360 -0.011815 0.002789
14.56437 12.51462 1.95201 0.001334 0.008169 -0.000908
13.37738 14.38505 12.71151 0.003596 -0.005178 0.002138
12.99534 16.09673 12.96666 -0.003923 -0.003547 -0.006710
11.76151 15.00080 12.34516 0.003114 0.013047 0.002458
3.44342 11.64259 6.29815 -0.001974 0.002066 -0.000243
5.21569 11.59472 6.11507 0.004376 0.005389 -0.004695
4.47553 11.44796 7.72918 -0.003115 -0.001178 0.001704
9.15612 8.04213 9.42021 0.004959 0.000597 0.005115
8.07437 9.17404 8.58068 -0.002946 0.004942 0.004185
7.47487 8.20489 9.94865 0.001687 0.002523 -0.004704
13.31753 16.41025 4.03672 0.003985 -0.003046 -0.006624
14.19541 16.99302 2.61110 0.000299 -0.006147 -0.001178
12.98615 0.87104 3.38050 -0.001609 0.006930 0.003031
13.67569 3.91603 6.20268 0.003160 -0.007065 0.006553
13.67622 4.72053 4.63540 0.000867 -0.002018 -0.007609
12.89095 3.13140 4.80628 0.000428 0.001593 0.001971
15.80944 6.64560 7.02225 0.005295 0.004567 0.013821
10.99052 6.30375 8.15025 0.003425 0.015627 -0.004451
0.65742 9.22474 8.95038 -0.002239 -0.014068 -0.002746
16.09133 11.82396 11.10928 0.000751 0.005723 -0.003957
10.10218 9.15117 13.40943 -0.000025 -0.044559 -0.020865
9.11325 6.41533 16.41651 0.010291 -0.012046 -0.019126
15.01028 6.88545 0.63682 -0.009286 0.000483 0.005686
10.65544 7.68410 15.43773 -0.014566 0.005342 0.000584
12.03072 7.05811 14.47856 -0.001596 -0.013358 0.007743
10.87232 5.92037 15.20559 0.004745 0.003431 -0.001230
-----------------------------------------------------------------------------------
total drift: 0.072987 -0.025799 0.084381
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3340463953 eV
energy without entropy= -2279.3577417941 energy(sigma->0) = -2279.34194486
d Force = 0.2217776E-04[ 0.192E-05, 0.424E-04] d Energy = 0.2263901E-04-0.461E-06
d Force =-0.5035378E-01[-0.504E-01,-0.503E-01] d Ewald =-0.5035376E-01-0.198E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5516123E-03 (-0.8536641E-02)
number of electron 1204.0000348 magnetization
augmentation part 54.0288708 magnetization
free energy = -0.227933459036E+04 energy without entropy= -0.227935825482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1522392E-03 (-0.2006952E-03)
number of electron 1204.0000348 magnetization
augmentation part 54.0291873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9316
0.9316
free energy = -0.227933474260E+04 energy without entropy= -0.227935842765E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2417226E-04 (-0.5840332E-05)
number of electron 1204.0000348 magnetization
augmentation part 54.0292237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
1.0325 1.8832
free energy = -0.227933471843E+04 energy without entropy= -0.227935841273E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8142903E-05 (-0.4513808E-05)
number of electron 1204.0000348 magnetization
augmentation part 54.0292237 magnetization
free energy = -0.227933471029E+04 energy without entropy= -0.227935841344E+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 -89.5003 2 -89.9730 3 -90.3127 4 -88.6734 5 -89.6384
6 -88.8986 7 -90.0153 8 -89.2622 9 -89.2558 10 -88.8356
11 -89.0600 12 -88.8627 13 -89.4064 14 -88.7263 15 -88.5845
16 -89.8725 17 -89.9143 18 -90.1461 19 -91.0081 20 -89.5994
21 -88.6522 22 -89.4824 23 -89.0052 24 -88.1903 25 -90.1249
26 -89.0562 27 -89.2964 28 -90.0621 29 -89.1083 30 -89.1717
31 -87.6784 32 -89.1449 33 -89.3323 34 -89.1557 35 -90.0047
36 -88.8453 37 -88.5458 38 -89.2842 39 -87.9764 40 -90.6579
41 -91.3707 42 -90.9552 43 -90.1164 44 -88.9962 45 -89.8665
46 -89.1940 47 -90.1157 48 -88.5477 49 -90.4901 50 -89.1390
51 -88.8839 52 -89.3172 53 -88.5608 54 -89.3694 55 -89.4647
56 -89.2654 57 -89.2372 58 -88.9726 59 -89.0445 60 -89.4044
61 -89.4689 62 -89.4740 63 -89.7157 64 -89.7817 65 -88.0727
66 -90.4185 67 -90.2041 68 -89.3020 69 -89.8225 70 -54.0440
71 -54.2619 72 -52.8456 73 -53.4210 74 -52.8607 75 -53.3204
76 -53.0839 77 -53.0700 78 -54.7539 79 -52.7245 80 -52.9616
81 -53.3686 82 -53.2314 83 -52.9000 84 -52.8371 85 -53.0919
86 -53.1987 87 -52.2534 88 -52.4793 89 -53.6618 90 -53.0883
91 -52.8057 92 -53.3802 93 -51.8840 94 -53.3754 95 -54.1959
96 -52.8634 97 -53.4159 98 -53.1062 99 -53.3673 100 -53.2709
101 -54.3907 102 -53.1423 103 -53.0871 104 -53.1418 105 -53.3665
106 -53.3414 107 -52.5712 108 -52.8782 109 -52.7210 110 -52.5275
111 -53.1306 112 -52.4170 113 -51.5955 114 -54.5292 115 -52.8273
116 -53.7423 117 -53.1754 118 -52.6545 119 -53.3515 120 -52.8690
121 -52.7905 122 -53.1567 123 -52.6523 124 -53.1151 125 -52.6266
126 -53.6031 127 -53.3837 128 -54.0606 129 -75.3028 130 -75.0414
131 -75.2996 132 -75.4286 133 -75.0685 134 -75.3781 135 -74.9187
136 -75.2344 137 -75.7012 138 -76.5170 139 -75.1803 140 -74.9322
141 -75.5619 142 -75.5591 143 -74.6216 144 -75.6837 145 -75.9669
146 -75.6572 147 -75.9739 148 -77.2769 149 -76.0888 150 -75.5371
151 -75.5236 152 -75.3279 153 -75.1238 154 -75.2115 155 -75.5465
156 -75.5405 157 -75.2814 158 -75.6324 159 -75.5740 160 -75.4327
161 -74.3827 162 -75.1630 163 -71.5276 164 -74.4289 165 -74.9882
166 -74.9920 167 -75.3308 168 -74.8431 169 -75.3945 170 -75.0157
171 -75.2471 172 -74.8935 173 -75.2593 174 -74.9245 175 -75.1509
176 -75.1281 177 -74.6717 178 -73.5113 179 -76.0602 180 -76.0054
181 -76.1035 182 -77.2544 183 -75.6440 184 -75.5284 185 -75.1893
186 -75.4032 187 -75.0874 188 -75.3838 189 -74.1775 190 -75.8331
191 -76.4948 192 -75.7136 193 -74.8916 194 -75.5026 195 -75.0314
196 -75.3989 197 -75.4769 198 -75.4166 199 -75.4972 200 -75.3617
201 -75.2676 202 -75.1203 203 -75.4773 204 -75.4104 205 -75.4300
206 -75.3595 207 -75.1686 208 -75.6269 209 -75.5933 210 -75.3844
211 -75.4280 212 -75.5154 213 -75.3699 214 -75.3307 215 -75.5278
216 -75.1659 217 -36.7818 218 -35.8233 219 -35.1531 220 -36.9843
221 -35.7635 222 -37.0761 223 -35.1555 224 -35.0497 225 -35.4526
226 -34.9164 227 -33.9925 228 -35.2928 229 -37.6532 230 -35.2355
231 -35.4276 232 -35.4124 233 -36.6561 234 -36.6434 235 -35.6044
236 -36.0121 237 -35.4153 238 -37.6569 239 -37.9901 240 -36.9247
241 -37.1757 242 -36.7178 243 -37.0849 244 -37.0190 245 -37.0312
246 -36.5760 247 -36.8020 248 -37.2259 249 -37.0848 250 -36.5687
251 -36.8892 252 -36.9086 253 -37.0867 254 -36.1895 255 -36.1314
256 -36.8686 257 -36.9998 258 -36.4562 259 -37.1364 260 -36.0874
261 -37.3375 262 -38.0737 263 -36.8568 264 -37.2420 265 -36.9813
266 -37.1113 267 -37.1571 268 -37.0145 269 -36.8406 270 -37.2125
271 -37.2959 272 -36.9498 273 -37.7334 274 -37.9464 275 -36.9697
276 -37.1871 277 -36.8313 278 -37.2288 279 -36.9535 280 -37.0537
281 -36.4973 282 -36.6126 283 -37.2423 284 -37.0816 285 -36.7404
286 -36.8083 287 -36.8263 288 -37.1084 289 -36.1668 290 -36.6203
291 -36.8845 292 -37.0008 293 -36.3627 294 -37.0657 295 -36.1136
296 -37.3981 297 -38.2252 298 -36.9037 299 -37.1114 300 -36.9194
301 -37.1213 302 -37.2647 303 -37.0139 304 -37.0007 305 -37.1717
306 -37.4058 307 -37.1628 308 -36.5722 309 -36.5505 310 -36.6645
311 -36.7763 312 -36.7193 313 -36.7985 314 -36.5962 315 -36.6120
316 -36.6576 317 -36.3200 318 -36.1875 319 -36.5047 320 -37.0524
321 -36.9597 322 -37.1389 323 -36.3376 324 -36.4445 325 -36.4112
326 -35.5488 327 -35.5352 328 -35.5234 329 -37.6934 330 -38.0660
331 -38.0320 332 -36.8514 333 -36.7113 334 -36.8263 335 -37.5645
336 -37.4388 337 -37.1842 338 -37.1288 339 -37.1290 340 -37.2941
341 -36.4958 342 -36.5815 343 -36.4572 344 -37.1616 345 -37.2123
346 -37.2462 347 -36.6556 348 -36.6751 349 -36.6318 350 -36.6888
351 -36.5945 352 -36.5405 353 -37.0017 354 -36.9461 355 -36.9172
356 -36.5379 357 -36.6344 358 -36.4913 359 -36.8441 360 -36.8627
361 -37.0019 362 -36.4312 363 -36.5239 364 -36.5058 365 -37.4008
366 -37.6050 367 -37.5320 368 -37.1305 369 -37.1978 370 -37.3159
371 -39.1997 372 -36.7032 373 -37.0099 374 -39.7493 375 -39.5613
376 -38.9475 377 -39.7522 378 -36.3330 379 -36.4923 380 -36.1963
E-fermi : 0.7972 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6467 2.00000
2 -21.2100 2.00000
3 -20.6617 2.00000
4 -20.5203 2.00000
5 -20.5055 2.00000
6 -20.4032 2.00000
7 -20.3409 2.00000
8 -20.2727 2.00000
9 -20.2448 2.00000
10 -20.2138 2.00000
11 -20.1925 2.00000
12 -20.1626 2.00000
13 -20.1448 2.00000
14 -20.1057 2.00000
15 -20.0990 2.00000
16 -20.0757 2.00000
17 -20.0226 2.00000
18 -19.9229 2.00000
19 -19.8754 2.00000
20 -19.8320 2.00000
21 -19.8043 2.00000
22 -19.7769 2.00000
23 -19.7393 2.00000
24 -19.7214 2.00000
25 -19.6980 2.00000
26 -19.6750 2.00000
27 -19.6657 2.00000
28 -19.6379 2.00000
29 -19.6235 2.00000
30 -19.6134 2.00000
31 -19.5823 2.00000
32 -19.5627 2.00000
33 -19.5156 2.00000
34 -19.4826 2.00000
35 -19.4677 2.00000
36 -19.4471 2.00000
37 -19.4224 2.00000
38 -19.4012 2.00000
39 -19.3533 2.00000
40 -19.3338 2.00000
41 -19.3094 2.00000
42 -19.3029 2.00000
43 -19.2858 2.00000
44 -19.2793 2.00000
45 -19.2346 2.00000
46 -19.2288 2.00000
47 -19.1951 2.00000
48 -19.1896 2.00000
49 -19.1846 2.00000
50 -19.1450 2.00000
51 -19.1366 2.00000
52 -19.1260 2.00000
53 -19.1089 2.00000
54 -19.0875 2.00000
55 -19.0649 2.00000
56 -19.0504 2.00000
57 -19.0330 2.00000
58 -19.0245 2.00000
59 -19.0100 2.00000
60 -18.9833 2.00000
61 -18.9683 2.00000
62 -18.9505 2.00000
63 -18.9492 2.00000
64 -18.9366 2.00000
65 -18.9039 2.00000
66 -18.8630 2.00000
67 -18.8591 2.00000
68 -18.8553 2.00000
69 -18.8505 2.00000
70 -18.7955 2.00000
71 -18.7939 2.00000
72 -18.7781 2.00000
73 -18.7693 2.00000
74 -18.7330 2.00000
75 -18.7045 2.00000
76 -18.6674 2.00000
77 -18.6443 2.00000
78 -18.6270 2.00000
79 -18.6198 2.00000
80 -18.5780 2.00000
81 -18.4868 2.00000
82 -18.3637 2.00000
83 -18.3372 2.00000
84 -18.2954 2.00000
85 -18.0475 2.00000
86 -17.9700 2.00000
87 -17.1630 2.00000
88 -15.1424 2.00000
89 -13.6208 2.00000
90 -13.5521 2.00000
91 -13.2365 2.00000
92 -13.0497 2.00000
93 -12.9505 2.00000
94 -12.8518 2.00000
95 -12.7707 2.00000
96 -12.7387 2.00000
97 -12.7328 2.00000
98 -12.6744 2.00000
99 -12.6248 2.00000
100 -12.5619 2.00000
101 -12.5254 2.00000
102 -12.4854 2.00000
103 -12.4638 2.00000
104 -12.4237 2.00000
105 -12.4031 2.00000
106 -12.3742 2.00000
107 -12.3433 2.00000
108 -12.3149 2.00000
109 -12.2913 2.00000
110 -12.2733 2.00000
111 -12.2307 2.00000
112 -12.2236 2.00000
113 -12.1970 2.00000
114 -12.1480 2.00000
115 -12.1401 2.00000
116 -12.1086 2.00000
117 -12.1038 2.00000
118 -12.0665 2.00000
119 -12.0489 2.00000
120 -11.9982 2.00000
121 -11.9826 2.00000
122 -11.9447 2.00000
123 -11.9172 2.00000
124 -11.9148 2.00000
125 -11.8887 2.00000
126 -11.8675 2.00000
127 -11.8455 2.00000
128 -11.8315 2.00000
129 -11.8280 2.00000
130 -11.7844 2.00000
131 -11.7586 2.00000
132 -11.7316 2.00000
133 -11.7231 2.00000
134 -11.6817 2.00000
135 -11.6235 2.00000
136 -11.6067 2.00000
137 -11.5977 2.00000
138 -11.5803 2.00000
139 -11.5268 2.00000
140 -11.5115 2.00000
141 -11.4494 2.00000
142 -11.4097 2.00000
143 -11.3927 2.00000
144 -11.3225 2.00000
145 -11.1627 2.00000
146 -11.0543 2.00000
147 -11.0489 2.00000
148 -10.6307 2.00000
149 -10.4832 2.00000
150 -10.3838 2.00000
151 -10.1450 2.00000
152 -10.0964 2.00000
153 -10.0630 2.00000
154 -9.8842 2.00000
155 -9.8317 2.00000
156 -9.8171 2.00000
157 -9.7746 2.00000
158 -9.6482 2.00000
159 -9.5931 2.00000
160 -9.4843 2.00000
161 -9.4742 2.00000
162 -9.3998 2.00000
163 -9.3757 2.00000
164 -9.3333 2.00000
165 -9.3026 2.00000
166 -9.1972 2.00000
167 -9.1797 2.00000
168 -9.1610 2.00000
169 -9.0753 2.00000
170 -8.9848 2.00000
171 -8.9681 2.00000
172 -8.9194 2.00000
173 -8.8794 2.00000
174 -8.8321 2.00000
175 -8.8003 2.00000
176 -8.7286 2.00000
177 -8.6933 2.00000
178 -8.6486 2.00000
179 -8.5837 2.00000
180 -8.4469 2.00000
181 -8.3987 2.00000
182 -8.3260 2.00000
183 -8.2746 2.00000
184 -8.2161 2.00000
185 -8.1842 2.00000
186 -8.1689 2.00000
187 -8.0934 2.00000
188 -8.0800 2.00000
189 -8.0306 2.00000
190 -7.9788 2.00000
191 -7.9563 2.00000
192 -7.9125 2.00000
193 -7.8395 2.00000
194 -7.7792 2.00000
195 -7.7348 2.00000
196 -7.6986 2.00000
197 -7.6597 2.00000
198 -7.6266 2.00000
199 -7.5887 2.00000
200 -7.5662 2.00000
201 -7.5367 2.00000
202 -7.5135 2.00000
203 -7.4783 2.00000
204 -7.4297 2.00000
205 -7.4058 2.00000
206 -7.3351 2.00000
207 -7.3336 2.00000
208 -7.2861 2.00000
209 -7.2627 2.00000
210 -7.2411 2.00000
211 -7.2016 2.00000
212 -7.1829 2.00000
213 -7.1381 2.00000
214 -7.1200 2.00000
215 -7.0841 2.00000
216 -7.0469 2.00000
217 -7.0198 2.00000
218 -6.9854 2.00000
219 -6.9589 2.00000
220 -6.9209 2.00000
221 -6.8820 2.00000
222 -6.8103 2.00000
223 -6.7823 2.00000
224 -6.7474 2.00000
225 -6.7041 2.00000
226 -6.6911 2.00000
227 -6.6831 2.00000
228 -6.6640 2.00000
229 -6.6479 2.00000
230 -6.6063 2.00000
231 -6.5857 2.00000
232 -6.5312 2.00000
233 -6.4953 2.00000
234 -6.4778 2.00000
235 -6.3983 2.00000
236 -6.3584 2.00000
237 -6.3213 2.00000
238 -6.2929 2.00000
239 -6.2204 2.00000
240 -6.1711 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5187.80883 -8312.58820 -4970.03452 606.72792 -1726.93683 949.69836
Hartree 13019.78838 10474.41127 12498.46452 402.46053 -1729.51663 458.27301
E(xc) -4966.83751 -4968.48944 -4965.56238 1.42532 0.59663 1.38588
Local -22785.58164-17160.16289-22402.41380 -976.61752 3509.20979 -1333.11004
n-local -577.73588 -581.21320 -541.78132 -13.92911 -3.83750 6.78934
augment 254.66452 256.65368 245.85004 0.95180 -2.26175 -5.07181
Kinetic 19037.38719 19120.79561 18898.49521 -14.24911 -37.16604 -104.94695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4869005 -160.9562821 -227.3453643 6.7698351 10.0876838 -26.9822188
in kB -62.4100493 -51.1244743 -72.2116098 2.1502998 3.2041467 -8.5703505
external PRESSURE = -61.9153778 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.364E+01 -.533E+02 0.142E+02 -.384E+01 0.582E+02 -.165E+02 0.196E+00 -.486E+01 0.232E+01 0.136E-03 -.345E-03 0.165E-03
0.298E+02 -.138E+02 -.450E+02 -.330E+02 0.139E+02 0.494E+02 0.314E+01 -.112E+00 -.440E+01 0.301E-03 -.195E-03 0.568E-04
-.160E+02 0.204E+02 -.436E+02 0.165E+02 -.233E+02 0.482E+02 -.506E+00 0.290E+01 -.460E+01 0.173E-03 0.233E-03 0.192E-03
-.527E+02 0.309E+01 0.968E+01 0.575E+02 -.317E+01 -.121E+02 -.479E+01 0.680E-01 0.242E+01 0.134E-03 0.280E-03 -.126E-03
0.894E+01 -.454E+02 -.188E+02 -.103E+02 0.504E+02 0.201E+02 0.138E+01 -.500E+01 -.136E+01 0.687E-04 0.459E-03 -.628E-04
0.108E+02 -.224E+02 -.429E+02 -.111E+02 0.233E+02 0.483E+02 0.383E+00 -.960E+00 -.541E+01 0.123E-04 -.486E-05 0.354E-04
0.101E+02 -.533E+02 0.197E+02 -.105E+02 0.582E+02 -.220E+02 0.388E+00 -.490E+01 0.231E+01 -.316E-04 -.135E-03 0.945E-04
0.345E+02 0.182E+02 0.169E+02 -.387E+02 -.211E+02 -.184E+02 0.425E+01 0.291E+01 0.150E+01 0.315E-03 0.188E-03 0.795E-04
0.231E+02 -.579E+02 -.645E+02 -.216E+02 0.623E+02 0.709E+02 -.149E+01 -.447E+01 -.638E+01 -.328E-03 -.291E-03 -.708E-04
0.790E+01 0.238E+02 -.406E+02 -.117E+02 -.271E+02 0.430E+02 0.378E+01 0.334E+01 -.238E+01 0.633E-04 -.241E-03 0.480E-03
-.337E+02 -.597E+02 -.103E+02 0.371E+02 0.639E+02 0.911E+01 -.341E+01 -.429E+01 0.114E+01 0.735E-04 0.116E-03 0.604E-04
-.221E+02 -.207E+01 0.910E+02 0.209E+02 0.470E+01 -.988E+02 0.117E+01 -.263E+01 0.778E+01 -.237E-04 0.539E-04 -.309E-03
0.155E+01 0.102E+03 0.407E+02 -.163E+01 -.110E+03 -.441E+02 0.828E-01 0.758E+01 0.335E+01 0.198E-03 -.837E-03 -.118E-03
-.289E+02 0.487E+02 0.637E+02 0.315E+02 -.528E+02 -.704E+02 -.257E+01 0.411E+01 0.669E+01 0.362E-03 -.146E-03 -.156E-03
-.573E+02 0.483E+02 0.108E+02 0.635E+02 -.527E+02 -.134E+02 -.620E+01 0.445E+01 0.261E+01 -.353E-03 -.368E-03 -.281E-04
0.370E+02 -.319E+02 0.123E+02 -.409E+02 0.360E+02 -.119E+02 0.387E+01 -.416E+01 -.378E+00 0.263E-03 -.737E-03 -.205E-03
-.207E+02 -.299E+01 0.601E+02 0.238E+02 0.389E+01 -.645E+02 -.310E+01 -.907E+00 0.447E+01 -.391E-03 -.592E-03 -.154E-03
0.188E+02 0.427E+02 0.100E+02 -.216E+02 -.477E+02 -.111E+02 0.283E+01 0.497E+01 0.105E+01 0.151E-03 -.136E-03 -.338E-03
-----------------------------------------------------------------------------------------------
-.175E+02 0.157E+02 0.261E+02 -.355E-14 0.306E-12 -.107E-11 0.176E+02 -.157E+02 -.261E+02 0.138E-02 0.210E-01 0.609E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68127 1.47816 17.07002 0.002455 -0.000392 0.002840
4.50617 1.46122 6.59373 -0.003650 0.000734 0.004743
16.86411 4.67892 0.68817 0.006202 -0.004228 0.005650
5.32383 4.10939 5.05645 -0.001968 0.005837 0.005566
1.69551 1.80886 9.00635 -0.000227 0.001474 -0.000824
4.81583 1.78550 13.45712 0.003414 -0.004476 -0.000381
1.62803 4.66217 10.61231 -0.001052 0.006296 0.005928
4.61491 4.60483 11.99257 -0.001871 -0.000860 0.004706
0.28343 7.88257 17.00595 0.005345 0.014176 -0.003014
4.32806 7.11845 6.15041 0.000754 -0.000786 0.000586
1.13964 10.22913 2.23180 0.008176 0.003778 0.002593
4.18501 9.47685 3.76205 0.008313 0.002309 0.005676
1.46275 6.43980 7.93882 0.001981 -0.007146 0.002434
4.93928 6.82477 14.42691 -0.004079 0.000089 0.003760
5.05867 9.96654 13.85930 -0.002250 0.003917 0.006001
1.35040 13.24759 0.05005 -0.000961 -0.002274 0.000454
4.45736 13.76761 7.05514 -0.006210 0.003038 -0.005894
1.65015 15.87767 2.19522 0.006519 0.005892 -0.000776
4.09514 15.97237 4.65154 0.003676 -0.007009 -0.006164
1.44061 14.58936 7.97913 0.006689 0.008720 0.002541
4.40262 13.01166 14.78799 0.002352 0.006313 0.007544
1.57057 16.17933 10.72551 -0.002706 0.000881 0.004039
4.60760 15.85300 12.37588 0.002501 0.000161 0.001625
6.90372 2.08575 15.69525 -0.007777 0.000423 0.001565
9.97766 1.57063 6.54068 -0.003169 0.002004 -0.000072
7.04663 5.21327 2.94549 0.008409 -0.005849 0.004104
9.73279 4.03455 4.28054 -0.007204 -0.003367 -0.005097
7.26571 1.43580 8.43239 0.000475 -0.008197 -0.002834
9.87656 2.01230 14.62091 0.005442 -0.005769 0.006564
7.51029 4.31742 9.99625 -0.013669 0.003419 -0.009894
9.79620 4.34618 12.43631 0.001443 -0.001228 0.009872
7.20676 6.97940 0.32995 -0.004354 0.007627 -0.000001
9.96736 7.32297 5.65931 -0.002045 0.006136 -0.003284
6.96314 9.86647 2.01689 0.003449 0.012275 -0.005093
9.71564 10.14459 3.88894 0.003015 0.005786 0.001040
7.63159 6.83410 7.90073 0.000568 0.005194 -0.000027
7.61275 11.15820 11.31639 0.002450 -0.000546 -0.006646
10.24149 11.34754 12.86582 -0.000057 0.013918 0.006801
7.15816 12.17242 16.60654 -0.004711 0.002970 0.000930
10.21284 13.22156 6.58864 -0.001722 0.000777 -0.000469
7.07910 15.94943 3.33374 -0.003448 -0.000424 0.002461
9.95163 15.95775 4.69907 -0.002224 -0.001540 -0.002667
7.43902 13.62678 8.61768 -0.010120 0.003715 -0.012973
10.19924 13.76410 14.77363 0.007400 -0.003156 -0.004763
7.31877 16.12228 10.60453 -0.001427 -0.008318 -0.004214
9.54771 16.47861 13.01530 0.001477 -0.019071 0.005630
12.33702 1.11908 16.71706 0.003900 -0.010021 -0.000175
15.96459 1.27572 7.52893 -0.006429 0.002396 0.003665
14.06390 3.21941 1.49051 0.002971 -0.005536 0.007669
15.37458 2.95142 4.65565 -0.000300 -0.002490 0.000218
12.91082 1.76478 8.96269 0.000592 -0.005626 -0.006776
15.45726 0.11016 15.57569 -0.002015 -0.002232 0.002055
13.01815 3.83253 11.43416 -0.019882 -0.008195 -0.000815
15.89018 4.97768 12.26769 0.004458 0.002955 0.009548
13.24578 7.99059 16.96663 -0.000279 0.007621 0.006519
16.98366 5.47685 5.58064 0.006334 -0.002739 -0.006026
12.10936 10.52418 1.53794 -0.001327 0.007786 -0.004193
16.77310 10.26750 5.16387 0.001564 -0.002562 0.002865
15.27500 8.13280 14.39350 -0.003953 0.005881 0.000294
12.33188 12.11158 11.09879 -0.000550 -0.005305 0.003464
14.90011 11.23182 12.94075 -0.004320 0.003480 -0.001883
12.59622 13.54100 16.83015 -0.001526 0.008211 -0.007223
16.00254 13.03565 6.79924 -0.004321 -0.005901 -0.003914
11.91250 16.22849 2.01619 0.007789 -0.004840 -0.003190
14.32605 13.37936 4.30998 -0.008691 0.012562 -0.006072
13.14403 13.22461 8.49000 -0.001619 -0.004499 -0.013167
15.63021 13.24301 15.27697 -0.001574 -0.000770 0.003312
13.60302 15.73982 10.68045 -0.001105 0.006126 -0.002897
16.14794 15.90967 12.73808 -0.003246 -0.002046 -0.000504
1.37037 0.56351 1.55416 0.000832 0.002301 0.001741
0.89801 3.41486 0.01887 -0.001045 0.013784 0.001493
4.02368 5.41730 5.37866 -0.009016 -0.010123 -0.002122
3.22117 2.13540 7.87396 0.006550 0.000723 -0.000763
5.81025 5.00524 10.58544 0.014726 -0.001403 -0.003699
17.02842 9.07040 1.25807 -0.002149 -0.007437 -0.001671
2.75852 9.20855 2.49948 -0.007150 0.001375 -0.001662
2.81454 7.55924 7.26817 0.009453 -0.001043 -0.002272
17.12714 8.34453 9.18092 -0.009343 -0.004820 0.005347
3.96765 11.54546 13.55768 -0.002949 -0.003577 -0.005403
6.42539 10.11127 12.44399 -0.008864 0.002002 -0.002351
16.93258 8.46408 15.28172 0.003686 0.000209 0.003617
1.42373 12.02677 1.55378 0.003314 0.006237 -0.004516
4.78492 14.79800 14.00114 0.002170 -0.000919 0.002965
3.10759 15.32833 11.36964 -0.004326 -0.002106 -0.001874
3.01778 12.97219 16.24670 -0.001039 0.001553 -0.002093
10.47413 5.73702 4.72114 -0.001176 0.008525 0.001388
11.51854 4.92560 11.72935 0.012872 0.007123 -0.009086
8.56730 2.89729 15.59774 0.012742 0.000284 -0.005970
10.13085 11.43640 5.56871 -0.002629 0.003325 0.000699
5.80512 7.26012 7.40103 0.006592 -0.001876 0.001821
6.49277 6.73305 15.63877 0.000438 0.002492 0.001390
6.87021 12.24765 9.86405 -0.001455 -0.005592 0.007413
8.79195 12.86251 15.55030 -0.006115 -0.003071 0.000452
15.84551 1.40095 5.61607 0.000409 -0.001680 -0.000047
15.28873 2.50782 2.74010 -0.002487 -0.002166 -0.005241
14.67161 2.28539 8.42507 0.008529 0.007424 0.000188
11.65462 1.98564 7.42429 0.001322 0.002492 -0.000602
12.71557 0.09534 9.91277 0.001267 -0.011182 0.003552
15.39264 6.29916 13.67394 -0.002316 -0.001935 -0.004336
13.58266 0.33518 15.54818 -0.001308 -0.002560 -0.007712
11.74896 6.96386 7.69321 0.004756 0.000526 -0.011552
14.66454 9.36252 13.06266 -0.001477 -0.001453 -0.002875
11.76390 11.90470 0.26305 -0.004026 -0.008395 0.002394
15.56503 14.23329 5.45458 0.002598 0.002032 0.007822
12.61224 14.61593 1.28287 -0.001411 0.001167 0.004919
16.37009 14.34505 13.83414 -0.001667 0.004068 -0.003579
6.80308 4.15221 6.15307 -0.003981 -0.010339 0.002800
3.47845 2.10644 14.69268 0.001558 -0.005657 0.002096
3.42531 6.39139 15.41932 0.000117 -0.003327 -0.000596
4.70454 9.79168 15.72378 0.000211 -0.007675 0.001162
1.35555 15.81307 6.58393 -0.010674 -0.002531 -0.005950
7.08525 6.80827 3.86105 -0.008044 -0.002004 -0.002369
7.62889 10.46393 15.87025 0.006809 0.003630 -0.006614
7.38168 15.83151 1.55113 -0.008244 0.005416 -0.002787
15.53290 16.68649 8.07404 0.003984 -0.005804 -0.002807
13.07124 4.71500 1.86007 -0.005478 -0.000039 -0.005509
15.87239 15.96096 16.82759 0.007819 0.006190 0.004186
13.34781 2.56892 12.76959 0.008787 0.001943 -0.000899
0.54758 6.59226 4.24105 0.002045 -0.009535 -0.000668
15.17705 9.35795 4.88116 0.005060 -0.000130 -0.003212
11.02772 13.44460 10.78071 -0.003793 -0.000840 0.007076
15.20720 12.98378 2.70523 0.005080 -0.005483 0.004571
12.81777 15.23744 12.30087 0.009193 -0.001644 -0.000357
4.39386 11.94792 6.75121 0.001897 0.001404 0.000223
8.12626 8.18840 9.06350 0.004367 0.000584 -0.000089
13.21806 16.99165 3.11033 -0.004878 0.003405 -0.005460
13.75114 3.73860 5.12399 -0.005829 0.006577 0.005229
11.39553 6.87358 15.36178 -0.002066 0.012961 0.009005
4.66422 2.61229 5.41857 0.004069 -0.000088 0.003702
5.77229 4.25602 3.44956 0.002913 0.007821 -0.003263
0.36036 1.70390 8.04649 -0.002496 -0.004342 -0.001000
1.81990 0.51667 10.02875 -0.002200 0.000437 -0.002574
4.77140 3.00475 12.35689 -0.000505 -0.002769 0.001345
1.52660 3.13962 9.99266 -0.001305 -0.006531 -0.003025
4.97456 5.60577 13.25893 0.003149 -0.001294 -0.002362
2.98211 4.80203 11.55243 0.005900 0.003376 0.001704
16.33363 1.35550 16.31349 -0.005554 -0.002517 0.001175
16.80720 6.21995 0.10060 -0.003205 -0.006133 -0.000917
4.30965 8.25858 4.90518 0.000416 -0.006212 0.001764
5.61436 9.67546 2.97637 -0.005820 -0.003566 0.001485
0.94871 5.35179 6.79867 0.006118 -0.001255 0.001136
1.86258 5.68691 9.33598 0.005604 -0.002025 0.001218
4.77896 8.27681 13.59246 -0.000629 -0.002306 -0.002783
0.08222 7.34857 8.20081 0.002200 0.000788 0.000724
4.25754 14.64868 5.61957 0.000812 -0.004959 0.000770
1.62722 14.74876 0.95316 0.000096 0.000374 -0.003497
4.09253 0.12532 5.64798 -0.003162 0.007866 0.005612
5.59364 16.04902 3.85166 -0.001565 0.002079 -0.001201
2.98274 15.90179 3.38387 -0.003332 -0.002458 -0.000301
3.06444 14.09011 7.95717 0.004223 -0.001792 0.006557
0.21179 13.47328 7.69844 0.000996 0.000079 -0.000518
1.09566 15.18075 9.47492 -0.002556 0.002755 0.006164
4.58459 0.31156 12.77201 0.002064 -0.001451 -0.002745
5.89787 15.70886 11.31344 0.004089 -0.000255 -0.000335
16.99310 13.12053 16.34799 -0.001011 -0.001534 -0.002142
9.66450 2.86182 5.50416 -0.002789 0.007271 -0.000922
8.38435 4.27254 3.34286 0.002604 -0.004226 0.006619
8.64315 1.32307 7.49303 0.001260 0.000871 -0.003246
5.93773 1.21992 7.42807 0.006466 -0.002362 0.002127
7.25264 0.28634 9.61077 -0.002135 0.000232 0.004850
10.18409 2.84058 13.23269 0.001026 0.003855 -0.013319
7.21643 2.88407 9.17898 -0.001987 0.008051 0.000932
9.17426 5.36053 13.46363 0.005162 -0.003092 -0.002179
8.74016 4.08774 11.06011 0.016485 -0.002420 0.010084
6.28230 1.78318 14.19354 0.005931 0.004819 -0.003051
6.86403 5.66123 1.34971 -0.003057 -0.000496 -0.000601
9.82717 8.66834 4.68108 0.000065 0.002760 -0.001841
7.01575 8.40500 1.17122 0.000301 -0.011469 -0.001477
10.89531 10.31089 2.69507 0.002272 -0.000562 0.000124
8.26449 10.07932 3.09579 -0.001865 -0.002467 0.000358
8.64919 6.95760 6.58479 -0.002481 0.000976 0.003359
7.86620 5.42245 8.76685 0.001738 -0.012420 0.008310
10.10999 10.02626 13.83041 -0.009412 -0.005474 -0.003213
10.84221 12.60158 13.72960 -0.005218 -0.008687 0.001909
11.31370 10.92815 11.66234 0.007151 -0.004114 0.000629
8.79536 11.85355 12.25600 -0.010282 0.001555 0.000085
8.83693 6.90757 0.05892 -0.003931 0.002561 0.005901
6.85201 11.17717 1.08636 0.004091 -0.004722 0.006688
10.25014 14.59164 5.57338 0.002561 -0.004555 0.002345
10.20227 0.18260 5.57402 -0.003986 0.006668 0.001583
10.65776 16.00085 3.18626 -0.003042 0.002019 0.003331
8.27874 15.90369 4.36815 0.002508 -0.002633 -0.000527
8.80706 13.35342 7.58797 -0.003267 0.002175 0.003055
5.99528 14.01480 7.74482 0.001553 -0.002683 0.000454
9.76165 15.06894 13.83921 0.004439 0.013109 -0.010076
7.80006 14.91087 9.58490 -0.002042 0.005089 0.007489
9.35933 0.49957 14.14784 0.001830 0.010325 0.008108
8.38093 16.34715 11.84504 -0.002062 0.001734 -0.006170
5.77808 12.64507 15.63517 -0.007558 0.002441 -0.003823
11.64831 0.15376 0.75636 0.002730 0.007819 -0.006117
13.23299 2.25186 0.49044 -0.001125 -0.002353 -0.000854
16.60752 4.04060 4.87120 -0.004786 0.005122 0.000587
12.63532 3.00811 10.03554 0.001416 0.008620 0.010189
0.20227 5.10763 11.39073 0.001610 0.000309 0.001289
14.52137 4.69528 11.34179 0.000364 -0.002707 -0.002825
11.18435 1.77202 15.72835 -0.005727 0.002939 -0.006614
14.26885 7.42212 0.97838 -0.012904 0.004820 0.000306
12.44830 9.22785 0.54446 -0.002558 -0.006467 -0.003624
16.41617 11.63958 6.02556 -0.005397 -0.000100 -0.002415
0.40144 10.55807 3.71623 -0.006435 -0.000372 0.003870
15.60041 6.09324 6.23492 -0.002760 0.002443 0.003150
11.21157 7.77312 6.64887 -0.002670 0.003745 0.006111
15.25691 11.84687 14.44646 0.003499 0.002577 -0.004764
16.25435 11.51905 12.01683 -0.002366 0.002239 0.005444
13.64299 12.01186 12.14699 -0.006294 -0.000836 -0.004588
14.11356 8.32003 15.60153 -0.003990 -0.005354 -0.001855
12.19024 6.80288 16.55799 -0.005457 -0.008327 -0.003188
14.55803 12.90505 7.66132 0.007871 0.002899 -0.006548
11.71453 13.31080 7.50133 -0.001416 0.002314 0.000734
12.94443 11.95862 9.54953 0.003560 -0.002772 -0.003554
13.49905 14.57618 9.42501 0.001377 -0.003078 0.000876
15.84778 17.04407 13.95557 -0.001277 0.008221 0.004549
0.45407 16.23685 11.96326 -0.004761 0.000050 0.000615
15.13144 15.96965 11.39934 -0.000424 -0.000302 0.001168
14.18074 13.48200 16.15462 0.004755 -0.003865 0.001835
11.53746 14.16110 15.70949 -0.003952 -0.003187 -0.000441
16.91848 4.76081 2.16727 -0.000986 0.000927 -0.002726
1.64343 0.97464 16.06932 0.003714 0.002840 -0.000665
3.91918 10.73062 4.49773 0.008471 -0.006763 -0.001786
0.20085 8.00287 10.18892 0.008545 -0.000299 0.000439
1.73983 7.63226 17.04460 0.001393 0.001421 -0.000631
16.09435 8.72045 9.16578 0.002952 0.002870 0.001033
6.98991 0.78785 16.44472 -0.003077 -0.000295 -0.007847
5.93954 2.95163 16.45052 0.005716 0.000646 0.003637
10.71101 3.40286 3.34378 -0.003534 0.002650 -0.006426
8.33407 10.09511 10.57908 -0.000677 0.005140 -0.005306
7.02554 13.34275 0.42024 0.004787 0.000767 0.001790
10.76139 16.83788 12.26711 0.004344 0.008381 -0.000416
15.37214 4.08656 0.47127 0.004570 -0.005039 0.000081
16.11483 3.76904 13.11414 -0.005576 0.001689 0.001579
0.58580 9.55550 6.01751 0.002454 0.006872 0.007893
13.32316 10.73179 2.36928 0.002697 0.008003 0.001114
12.14432 7.62950 8.47488 -0.005079 -0.000936 0.001845
12.57984 6.34422 7.31323 -0.000533 -0.003107 -0.000752
13.13952 14.26359 4.11897 0.001521 -0.003078 0.002367
0.52158 15.53103 3.10186 0.003092 -0.005589 -0.007600
13.77937 12.12964 4.91357 0.001341 -0.000172 -0.001927
0.91508 1.00996 2.46019 0.001706 -0.000408 0.005995
1.86565 3.64495 0.50515 -0.004945 0.006030 -0.002444
3.25518 4.95237 6.01851 0.000679 -0.001424 -0.003576
2.80670 2.99273 7.30479 0.001604 0.002273 -0.002265
5.99924 6.08903 10.70354 0.002859 -0.002906 -0.005534
16.22321 9.73654 0.90014 -0.003113 -0.002819 0.000553
2.39751 8.17025 2.62290 -0.002377 0.003237 -0.001507
2.23236 8.28931 6.67333 0.000327 0.003831 -0.002545
2.89378 11.33978 13.72081 0.005341 -0.003490 -0.003052
5.79384 9.59901 11.68152 0.000375 0.003083 -0.000536
0.58760 8.18145 14.59715 0.002376 0.001542 -0.000103
0.82814 12.58584 2.29826 -0.004251 0.000782 0.002173
5.85878 14.87997 14.26164 -0.001004 0.008930 0.002494
2.68111 14.45663 11.90210 -0.004522 -0.001272 -0.007143
3.07163 11.87285 16.39627 -0.003710 -0.000710 -0.000060
10.74210 6.07754 3.69972 -0.001503 0.003731 0.001677
11.31444 5.45999 10.78340 0.007272 -0.001772 0.000211
8.46933 3.88257 15.09204 0.009652 -0.004794 -0.000732
11.18214 11.10172 5.67746 0.000522 0.002237 0.000602
5.86072 8.36473 7.51278 -0.000308 -0.003312 0.003906
6.80894 5.67812 15.49320 -0.001268 -0.000512 -0.001470
6.40741 11.44462 9.25446 0.003553 0.003024 -0.000479
9.37044 11.92693 15.66533 0.007620 -0.004809 0.002123
16.81730 1.05770 5.21449 -0.003092 0.000511 -0.003243
15.21262 1.41380 2.67391 -0.001255 0.003729 -0.003272
14.58116 3.31213 8.03273 0.003921 0.000888 -0.000748
12.34421 1.78235 6.58007 0.001727 -0.004980 -0.004254
11.93091 16.69102 9.30384 0.001857 -0.001621 0.003665
15.90846 5.79795 14.51983 0.000531 0.000092 0.002042
13.37298 0.87412 14.60803 0.000492 -0.001173 0.001732
13.57355 9.17353 13.06719 0.002138 -0.003510 -0.000065
11.55977 11.32895 16.49078 -0.002970 -0.003054 -0.000964
15.12654 15.14765 5.87438 -0.002490 0.001678 0.001322
12.37501 13.85880 2.05147 0.007212 0.000847 0.001430
16.66555 13.52249 13.15507 0.004246 0.000448 0.000356
2.37596 1.03835 1.51289 -0.005025 -0.001606 0.002927
1.04461 3.64422 16.09576 0.001747 0.001621 0.006409
3.51915 5.60985 4.41612 0.000915 -0.006447 0.004404
3.92978 2.60633 8.58595 0.000902 -0.001830 -0.003283
5.22451 4.92565 9.64875 -0.000065 0.001448 0.000188
16.55036 8.48844 2.06680 -0.000853 -0.003960 0.002055
3.25302 9.21097 1.50765 -0.001510 -0.000548 0.003111
3.19896 8.14530 8.12287 0.004324 0.002640 -0.000610
4.06317 11.90613 12.51982 0.001393 -0.002785 0.000810
7.15252 9.31527 12.70396 0.006595 0.001297 0.000813
17.02824 9.56426 15.36152 0.002601 -0.001021 0.005470
2.46832 12.22477 1.87305 -0.000760 0.002789 -0.001065
4.29108 15.46633 14.73706 -0.009137 -0.001475 0.001275
3.55164 14.89576 10.45438 -0.002177 -0.001794 -0.001937
3.66504 13.35140 17.06640 -0.001363 -0.010611 -0.002664
11.45207 5.49275 5.18015 0.001760 0.003005 0.002185
11.78857 5.71414 12.45550 0.003879 -0.007472 -0.007785
8.90520 3.07727 16.63173 0.008349 -0.001631 0.005232
9.59553 10.83184 6.32640 0.002857 0.000616 -0.002629
5.27410 6.95777 8.32861 0.002716 0.002035 -0.002009
7.28254 7.28635 15.09214 -0.003047 -0.007168 0.004021
6.00395 12.80168 10.27992 -0.006887 0.007512 -0.000371
8.25891 12.67888 14.59022 0.002453 0.005839 -0.000480
15.12136 0.61183 5.33707 0.003264 0.001498 0.000582
16.30641 2.73950 2.37892 -0.004439 -0.003617 0.004666
15.12059 2.43030 9.42861 0.001179 0.001150 -0.002316
11.59713 3.09356 7.43457 0.003064 0.002644 -0.000174
12.11728 0.44983 10.77636 0.000092 -0.002659 -0.000571
14.34560 5.93650 13.76364 0.001635 0.000141 -0.002688
13.17356 16.45707 15.35185 -0.002524 0.006666 -0.001707
15.01520 8.98548 12.08476 -0.003769 -0.003351 -0.002657
10.78312 12.34653 0.53503 -0.005288 -0.003683 0.002546
16.44413 14.52012 4.85865 0.004332 -0.001717 -0.002436
13.68537 14.81695 1.46090 -0.007352 -0.002771 0.004930
0.18018 14.70357 14.29008 -0.004657 -0.000717 -0.001109
6.48541 4.17860 7.20110 -0.001300 0.006741 0.003164
7.37251 3.22607 6.01606 0.000678 -0.001337 -0.005872
7.48860 4.98803 5.98770 -0.002399 0.002711 0.000494
3.57672 3.11920 15.10993 0.001980 -0.002882 -0.002745
2.48863 2.01551 14.22327 -0.000602 0.001546 0.001244
3.53220 1.38942 15.52165 0.004954 -0.004017 0.003970
3.33238 7.04150 16.29594 -0.005591 0.000833 -0.003287
2.49999 6.44230 14.82706 -0.000774 0.005275 -0.001054
3.54794 5.35934 15.78428 -0.006786 -0.002205 0.004525
5.14514 8.90138 16.18588 0.002983 -0.001011 -0.000526
4.90000 10.65000 16.36740 -0.007176 0.002977 -0.002320
3.61014 9.62419 15.68283 -0.001025 0.005177 0.000985
0.35576 16.21036 6.39750 0.003688 0.003880 0.007454
2.03658 16.65465 6.74936 -0.000091 -0.002478 0.002051
1.66546 15.29032 5.66604 0.006943 0.000738 0.003501
6.21917 7.40212 3.55425 -0.003604 0.001433 -0.002675
7.07031 6.71869 4.94904 0.003050 -0.002280 0.002286
7.97392 7.38945 3.58147 0.001623 -0.002066 -0.001174
6.94692 9.66463 16.14892 0.000867 0.000271 0.002145
7.75030 10.48764 14.78020 -0.006349 -0.002138 -0.000152
8.61095 10.18075 16.28103 -0.002075 0.001139 0.004083
7.19986 14.77408 1.21128 0.006543 0.000513 0.000532
6.69067 16.48032 0.99431 -0.001469 0.000778 0.000066
8.42176 16.09732 1.32240 0.001225 -0.004312 -0.000498
16.14977 15.88102 7.67828 0.005554 0.001373 -0.004206
15.64485 16.65479 9.16786 -0.003062 0.001817 0.002711
14.48407 16.45517 7.83921 -0.006285 -0.002451 0.002976
12.23424 4.37629 2.49441 0.009932 -0.001450 -0.000338
13.62935 5.50059 2.38304 0.000010 -0.003945 0.003251
12.64437 5.13997 0.93834 0.002163 -0.001973 0.000451
16.93332 15.68763 16.79132 -0.002216 -0.002358 -0.007156
15.26383 15.05795 16.85389 -0.002006 -0.002496 0.000558
15.71020 16.46813 0.64426 -0.004431 0.000301 0.002184
14.27290 2.00650 12.57586 0.003076 -0.004530 -0.006705
13.44854 3.05872 13.75038 -0.007230 -0.000503 -0.000216
12.49700 1.87761 12.82586 -0.002352 0.002275 -0.000725
0.92601 7.54082 4.64597 -0.002464 0.003693 -0.003016
1.37898 6.08008 3.73585 0.005198 0.004015 0.002283
16.93060 6.77919 3.48837 0.002088 0.007771 0.004750
14.55767 9.87185 4.13171 -0.006894 0.004757 -0.004329
15.34585 8.32968 4.53515 -0.000911 -0.012121 -0.002664
14.59672 9.30205 5.81415 -0.005566 -0.000000 0.004710
11.32964 14.34951 10.25368 0.002840 -0.002907 -0.004161
10.36538 12.88744 10.09621 0.007590 -0.001289 -0.001790
10.41712 13.73002 11.63943 0.001085 0.001426 0.001340
15.66746 13.88156 2.26678 -0.006709 0.000022 -0.000369
16.01368 12.27378 2.93449 0.004169 -0.003899 -0.001079
14.56429 12.51484 1.95193 -0.000237 0.006186 -0.003287
13.37725 14.38508 12.71157 0.002237 -0.002853 0.001087
12.99545 16.09674 12.96649 -0.001963 0.002441 -0.002838
11.76167 15.00123 12.34535 -0.003259 0.011031 0.001632
3.44326 11.64240 6.29812 -0.006526 0.000338 -0.002857
5.21564 11.59541 6.11501 0.000729 0.004464 -0.002079
4.47524 11.44790 7.72917 -0.002511 -0.002110 0.002597
9.15624 8.04246 9.42047 0.004937 0.000804 0.004879
8.07448 9.17430 8.58093 -0.003066 0.007274 0.002086
7.47494 8.20487 9.94848 -0.000225 0.002998 -0.001570
13.31759 16.41011 4.03643 0.004141 -0.004305 -0.003619
14.19547 16.99299 2.61101 0.001798 -0.005867 -0.002012
12.98639 0.87122 3.38065 -0.000733 0.004144 0.002601
13.67594 3.91564 6.20283 0.001626 -0.006240 0.002986
13.67659 4.72018 4.63513 -0.000876 -0.005590 -0.003915
12.89071 3.13128 4.80641 -0.003469 -0.001013 0.000672
15.80972 6.64541 7.02240 0.000050 -0.004320 0.000407
10.99049 6.30430 8.14999 -0.002901 0.007834 0.000133
0.65758 9.22419 8.95020 -0.000126 -0.008118 -0.002807
16.09152 11.82422 11.10928 0.001805 0.002566 0.004218
10.10220 9.15076 13.40927 0.000207 0.006652 0.004106
9.11325 6.41539 16.41661 0.003708 -0.000563 0.000058
15.00975 6.88546 0.63697 0.002605 -0.007753 0.000034
10.65506 7.68411 15.43771 -0.010361 0.002215 0.000236
12.03063 7.05769 14.47900 0.002985 -0.009781 -0.001345
10.87226 5.92054 15.20547 -0.000830 -0.006044 -0.001248
-----------------------------------------------------------------------------------
total drift: 0.074042 -0.018936 0.083520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3347102876 eV
energy without entropy= -2279.3584134352 energy(sigma->0) = -2279.34261134
d Force = 0.6445704E-03[ 0.318E-03, 0.971E-03] d Energy = 0.6638923E-03-0.193E-04
d Force = 0.1300058E+00[ 0.130E+00, 0.130E+00] d Ewald = 0.1300055E+00 0.369E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000664 1 .order -0.000645 -0.000971 -0.000318
(g-gl).g = 0.196E-02 g.g = 0.199E-02 gl.gl = 0.287E-02
g(Force) = 0.199E-02 g(Stress)= 0.000E+00 ortho = 0.212E-04
gamma = 0.68090
trial = 0.48518
opt step = 0.72208 (harmonic = 0.72208) maximal distance =0.00140933
next E = -2279.334769 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6203362E-04 (-0.2052941E-02)
number of electron 1204.0000348 magnetization
augmentation part 54.0284345 magnetization
free energy = -0.227933478046E+04 energy without entropy= -0.227935846990E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3751054E-04 (-0.5002437E-04)
number of electron 1204.0000348 magnetization
augmentation part 54.0286404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9535
0.9535
free energy = -0.227933481797E+04 energy without entropy= -0.227935851909E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.6126269E-05 (-0.1333775E-05)
number of electron 1204.0000348 magnetization
augmentation part 54.0286404 magnetization
free energy = -0.227933481185E+04 energy without entropy= -0.227935851845E+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 -89.5001 2 -89.9729 3 -90.3127 4 -88.6731 5 -89.6387
6 -88.8984 7 -90.0149 8 -89.2619 9 -89.2553 10 -88.8355
11 -89.0593 12 -88.8617 13 -89.4065 14 -88.7263 15 -88.5845
16 -89.8720 17 -89.9137 18 -90.1460 19 -91.0077 20 -89.5993
21 -88.6522 22 -89.4824 23 -89.0057 24 -88.1904 25 -90.1252
26 -89.0561 27 -89.2966 28 -90.0623 29 -89.1087 30 -89.1721
31 -87.6814 32 -89.1449 33 -89.3319 34 -89.1557 35 -90.0046
36 -88.8451 37 -88.5456 38 -89.2836 39 -87.9758 40 -90.6574
41 -91.3705 42 -90.9543 43 -90.1156 44 -88.9961 45 -89.8668
46 -89.1941 47 -90.1160 48 -88.5478 49 -90.4902 50 -89.1388
51 -88.8843 52 -89.3175 53 -88.5623 54 -89.3700 55 -89.4649
56 -89.2657 57 -89.2371 58 -88.9723 59 -89.0444 60 -89.4041
61 -89.4688 62 -89.4737 63 -89.7157 64 -89.7814 65 -88.0725
66 -90.4181 67 -90.2038 68 -89.3023 69 -89.8226 70 -54.0436
71 -54.2615 72 -52.8452 73 -53.4208 74 -52.8604 75 -53.3196
76 -53.0829 77 -53.0702 78 -54.7537 79 -52.7250 80 -52.9617
81 -53.3679 82 -53.2307 83 -52.9004 84 -52.8373 85 -53.0916
86 -53.1989 87 -52.2554 88 -52.4797 89 -53.6617 90 -53.0877
91 -52.8054 92 -53.3799 93 -51.8837 94 -53.3754 95 -54.1954
96 -52.8637 97 -53.4162 98 -53.1063 99 -53.3675 100 -53.2721
101 -54.3909 102 -53.1425 103 -53.0871 104 -53.1417 105 -53.3654
106 -53.3415 107 -52.5713 108 -52.8780 109 -52.7210 110 -52.5273
111 -53.1307 112 -52.4171 113 -51.5951 114 -54.5291 115 -52.8278
116 -53.7425 117 -53.1758 118 -52.6555 119 -53.3508 120 -52.8694
121 -52.7903 122 -53.1563 123 -52.6529 124 -53.1148 125 -52.6270
126 -53.6028 127 -53.3843 128 -54.0618 129 -75.3022 130 -75.0407
131 -75.2991 132 -75.4281 133 -75.0677 134 -75.3779 135 -74.9196
136 -75.2330 137 -75.7004 138 -76.5178 139 -75.1791 140 -74.9323
141 -75.5618 142 -75.5589 143 -74.6213 144 -75.6840 145 -75.9666
146 -75.6585 147 -75.9741 148 -77.2763 149 -76.0891 150 -75.5396
151 -75.5225 152 -75.3281 153 -75.1234 154 -75.2113 155 -75.5465
156 -75.5400 157 -75.2816 158 -75.6324 159 -75.5756 160 -75.4330
161 -74.3849 162 -75.1628 163 -71.5289 164 -74.4320 165 -74.9870
166 -74.9925 167 -75.3314 168 -74.8439 169 -75.3946 170 -75.0171
171 -75.2475 172 -74.8932 173 -75.2597 174 -74.9244 175 -75.1495
176 -75.1273 177 -74.6727 178 -73.5107 179 -76.0601 180 -76.0036
181 -76.1031 182 -77.2525 183 -75.6438 184 -75.5264 185 -75.1884
186 -75.4026 187 -75.0867 188 -75.3842 189 -74.1762 190 -75.8334
191 -76.4968 192 -75.7118 193 -74.8939 194 -75.5025 195 -75.0337
196 -75.4001 197 -75.4766 198 -75.4164 199 -75.4953 200 -75.3606
201 -75.2692 202 -75.1211 203 -75.4767 204 -75.4097 205 -75.4308
206 -75.3580 207 -75.1701 208 -75.6263 209 -75.5930 210 -75.3831
211 -75.4296 212 -75.5167 213 -75.3687 214 -75.3309 215 -75.5274
216 -75.1662 217 -36.7812 218 -35.8234 219 -35.1515 220 -36.9833
221 -35.7629 222 -37.0742 223 -35.1551 224 -35.0496 225 -35.4525
226 -34.9162 227 -33.9923 228 -35.2937 229 -37.6552 230 -35.2362
231 -35.4271 232 -35.4124 233 -36.6572 234 -36.6422 235 -35.6035
236 -36.0122 237 -35.4149 238 -37.6555 239 -37.9892 240 -36.9246
241 -37.1749 242 -36.7174 243 -37.0833 244 -37.0182 245 -37.0311
246 -36.5760 247 -36.8027 248 -37.2250 249 -37.0839 250 -36.5692
251 -36.8898 252 -36.9081 253 -37.0876 254 -36.1902 255 -36.1313
256 -36.8679 257 -36.9992 258 -36.4557 259 -37.1372 260 -36.0878
261 -37.3361 262 -38.0727 263 -36.8569 264 -37.2426 265 -36.9816
266 -37.1109 267 -37.1576 268 -37.0151 269 -36.8415 270 -37.2115
271 -37.2948 272 -36.9490 273 -37.7330 274 -37.9454 275 -36.9683
276 -37.1873 277 -36.8306 278 -37.2291 279 -36.9519 280 -37.0545
281 -36.4974 282 -36.6125 283 -37.2420 284 -37.0814 285 -36.7407
286 -36.8080 287 -36.8256 288 -37.1084 289 -36.1679 290 -36.6212
291 -36.8850 292 -37.0003 293 -36.3628 294 -37.0653 295 -36.1139
296 -37.3989 297 -38.2241 298 -36.9037 299 -37.1120 300 -36.9189
301 -37.1219 302 -37.2657 303 -37.0139 304 -37.0005 305 -37.1723
306 -37.4044 307 -37.1632 308 -36.5723 309 -36.5491 310 -36.6660
311 -36.7759 312 -36.7190 313 -36.7982 314 -36.5961 315 -36.6119
316 -36.6575 317 -36.3186 318 -36.1874 319 -36.5052 320 -37.0512
321 -36.9612 322 -37.1383 323 -36.3364 324 -36.4444 325 -36.4129
326 -35.5497 327 -35.5347 328 -35.5220 329 -37.6936 330 -38.0643
331 -38.0324 332 -36.8509 333 -36.7121 334 -36.8279 335 -37.5642
336 -37.4398 337 -37.1836 338 -37.1282 339 -37.1304 340 -37.2939
341 -36.4953 342 -36.5824 343 -36.4601 344 -37.1624 345 -37.2105
346 -37.2452 347 -36.6558 348 -36.6759 349 -36.6330 350 -36.6889
351 -36.5941 352 -36.5393 353 -37.0022 354 -36.9438 355 -36.9175
356 -36.5376 357 -36.6360 358 -36.4923 359 -36.8449 360 -36.8614
361 -37.0018 362 -36.4316 363 -36.5247 364 -36.5063 365 -37.4008
366 -37.6052 367 -37.5315 368 -37.1305 369 -37.1971 370 -37.3174
371 -39.1978 372 -36.7049 373 -37.0105 374 -39.7478 375 -39.5539
376 -38.9447 377 -39.7542 378 -36.3337 379 -36.4948 380 -36.1990
E-fermi : 0.7968 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6453 2.00000
2 -21.2090 2.00000
3 -20.6621 2.00000
4 -20.5218 2.00000
5 -20.5058 2.00000
6 -20.4030 2.00000
7 -20.3401 2.00000
8 -20.2735 2.00000
9 -20.2446 2.00000
10 -20.2130 2.00000
11 -20.1920 2.00000
12 -20.1619 2.00000
13 -20.1442 2.00000
14 -20.1055 2.00000
15 -20.0995 2.00000
16 -20.0755 2.00000
17 -20.0224 2.00000
18 -19.9226 2.00000
19 -19.8749 2.00000
20 -19.8319 2.00000
21 -19.8037 2.00000
22 -19.7765 2.00000
23 -19.7389 2.00000
24 -19.7211 2.00000
25 -19.6976 2.00000
26 -19.6750 2.00000
27 -19.6662 2.00000
28 -19.6380 2.00000
29 -19.6231 2.00000
30 -19.6136 2.00000
31 -19.5823 2.00000
32 -19.5625 2.00000
33 -19.5148 2.00000
34 -19.4818 2.00000
35 -19.4673 2.00000
36 -19.4471 2.00000
37 -19.4223 2.00000
38 -19.4010 2.00000
39 -19.3533 2.00000
40 -19.3337 2.00000
41 -19.3094 2.00000
42 -19.3023 2.00000
43 -19.2859 2.00000
44 -19.2794 2.00000
45 -19.2345 2.00000
46 -19.2288 2.00000
47 -19.1947 2.00000
48 -19.1893 2.00000
49 -19.1853 2.00000
50 -19.1450 2.00000
51 -19.1356 2.00000
52 -19.1264 2.00000
53 -19.1091 2.00000
54 -19.0875 2.00000
55 -19.0646 2.00000
56 -19.0501 2.00000
57 -19.0324 2.00000
58 -19.0252 2.00000
59 -19.0094 2.00000
60 -18.9832 2.00000
61 -18.9680 2.00000
62 -18.9503 2.00000
63 -18.9490 2.00000
64 -18.9366 2.00000
65 -18.9033 2.00000
66 -18.8630 2.00000
67 -18.8588 2.00000
68 -18.8555 2.00000
69 -18.8504 2.00000
70 -18.7952 2.00000
71 -18.7937 2.00000
72 -18.7779 2.00000
73 -18.7692 2.00000
74 -18.7327 2.00000
75 -18.7040 2.00000
76 -18.6672 2.00000
77 -18.6443 2.00000
78 -18.6266 2.00000
79 -18.6213 2.00000
80 -18.5779 2.00000
81 -18.4875 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
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.026
26.684 37.241 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.462 -3.314 0.142 -1.006 -1.041 -0.058 0.395 0.448
-3.314 1.617 -0.120 0.570 0.846 0.043 -0.213 -0.328
0.142 -0.120 3.291 0.100 -0.275 -0.840 -0.020 0.062
-1.006 0.570 0.100 3.621 0.606 -0.020 -0.936 -0.298
-1.041 0.846 -0.275 0.606 4.396 0.062 -0.293 -1.324
-0.058 0.043 -0.840 -0.020 0.062 0.224 0.003 -0.013
0.395 -0.213 -0.020 -0.936 -0.293 0.003 0.258 0.124
0.448 -0.328 0.062 -0.298 -1.324 -0.013 0.124 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5187.63773 -8312.89265 -4969.96431 607.57834 -1726.98150 949.56333
Hartree 13019.86636 10474.19818 12498.61790 402.65429 -1729.56684 458.22041
E(xc) -4966.82517 -4968.47679 -4965.54909 1.42601 0.59710 1.38553
Local -22785.80937-17159.66121-22402.66294 -977.53053 3509.29495 -1332.93570
n-local -577.71111 -581.20146 -541.75885 -13.89556 -3.83892 6.78896
augment 254.66292 256.65360 245.85010 0.94642 -2.26169 -5.07160
Kinetic 19037.31344 19120.75726 18898.42321 -14.43361 -37.17914 -104.94024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5037948 -160.9861817 -227.4071023 6.7453489 10.0639615 -26.9893273
in kB -62.4154154 -51.1339713 -72.2312196 2.1425222 3.1966117 -8.5726084
external PRESSURE = -61.9268688 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+03 -.233E+02 -.351E+02 0.132E+03 0.225E+02 0.299E+02 -.458E+01 0.830E+00 0.517E+01 -.129E-02 -.401E-03 -.857E-03
0.728E+02 0.545E+01 0.110E+02 -.740E+02 -.116E+01 -.101E+02 0.125E+01 -.429E+01 -.867E+00 -.482E-03 -.389E-03 -.370E-03
-.460E+02 0.472E+02 -.162E+02 0.490E+02 -.485E+02 0.212E+02 -.295E+01 0.124E+01 -.507E+01 -.202E-02 -.147E-03 -.762E-03
0.632E+02 -.211E+02 0.530E+02 -.599E+02 0.253E+02 -.483E+02 -.330E+01 -.410E+01 -.476E+01 0.604E-03 -.874E-03 -.485E-03
-.397E+02 -.170E+02 0.247E+02 0.404E+02 0.168E+02 -.264E+02 -.669E+00 0.151E+00 0.172E+01 -.165E-02 -.551E-03 -.403E-03
0.712E+02 -.327E+01 -.105E+03 -.742E+02 0.493E+01 0.111E+03 0.306E+01 -.166E+01 -.539E+01 0.106E-02 -.374E-03 0.366E-03
0.372E+02 -.617E+02 -.823E+02 -.351E+02 0.609E+02 0.797E+02 -.215E+01 0.837E+00 0.262E+01 -.246E-02 -.431E-03 -.743E-04
0.313E+01 -.753E+02 -.238E+01 0.159E+01 0.750E+02 0.593E-01 -.472E+01 0.268E+00 0.233E+01 0.216E-02 -.243E-03 0.570E-03
-.952E+02 -.181E+02 0.213E+02 0.101E+03 0.233E+02 -.225E+02 -.603E+01 -.519E+01 0.120E+01 -.888E-03 -.766E-03 -.106E-02
0.143E+02 -.347E+02 -.456E+02 -.159E+02 0.312E+02 0.479E+02 0.169E+01 0.352E+01 -.226E+01 0.250E-03 -.432E-03 0.419E-03
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0.874E+02 -.850E+02 -.152E+02 -.896E+02 0.908E+02 0.157E+02 0.221E+01 -.577E+01 -.460E+00 0.108E-02 -.196E-03 0.351E-03
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-.187E+02 -.324E+02 0.112E+02 0.259E+02 0.348E+02 -.130E+02 -.720E+01 -.248E+01 0.181E+01 0.856E-04 0.159E-02 -.971E-03
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0.505E+02 -.199E+02 0.615E+02 -.556E+02 0.168E+02 -.600E+02 0.508E+01 0.307E+01 -.157E+01 0.364E-03 0.257E-03 0.104E-02
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0.108E+02 0.277E+02 -.158E+02 -.118E+01 -.280E+02 0.167E+02 -.960E+01 0.325E+00 -.858E+00 0.558E-03 0.157E-02 -.382E-03
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0.126E+02 -.520E+02 0.178E+02 -.190E+02 0.537E+02 -.111E+02 0.641E+01 -.164E+01 -.666E+01 -.242E-03 0.136E-02 0.662E-03
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0.287E+02 -.113E+02 0.394E+02 -.324E+02 0.125E+02 -.431E+02 0.375E+01 -.114E+01 0.369E+01 -.224E-03 -.635E-03 0.371E-03
0.360E+02 -.931E+01 0.252E+02 -.392E+02 0.118E+02 -.289E+02 0.311E+01 -.249E+01 0.368E+01 -.514E-07 0.138E-03 0.568E-04
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0.360E+02 0.981E+01 -.466E+02 -.389E+02 -.101E+02 0.511E+02 0.292E+01 0.303E+00 -.455E+01 0.999E-04 -.431E-04 0.515E-03
0.877E+01 -.406E+02 0.302E+02 -.731E+01 0.452E+02 -.329E+02 -.146E+01 -.467E+01 0.270E+01 -.818E-04 0.316E-03 0.343E-03
0.400E+02 0.332E+02 0.436E+02 -.433E+02 -.358E+02 -.469E+02 0.330E+01 0.261E+01 0.332E+01 0.100E-03 0.256E-03 0.366E-03
0.342E+02 -.171E+02 -.137E+02 -.374E+02 0.186E+02 0.181E+02 0.321E+01 -.149E+01 -.440E+01 0.232E-03 0.261E-03 -.403E-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 -.191E-04 -.221E-03 0.942E-04
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0.343E+02 -.369E+01 -.297E+01 -.399E+02 0.242E+01 0.325E+01 0.562E+01 0.128E+01 -.280E+00 0.388E-05 0.137E-03 -.251E-03
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0.894E+01 -.454E+02 -.188E+02 -.103E+02 0.504E+02 0.201E+02 0.138E+01 -.500E+01 -.136E+01 -.226E-03 0.119E-03 -.157E-03
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0.231E+02 -.579E+02 -.645E+02 -.216E+02 0.623E+02 0.709E+02 -.149E+01 -.446E+01 -.637E+01 0.497E-04 -.135E-03 0.319E-03
0.790E+01 0.238E+02 -.406E+02 -.117E+02 -.271E+02 0.430E+02 0.378E+01 0.334E+01 -.238E+01 0.330E-03 -.812E-03 0.971E-03
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0.188E+02 0.428E+02 0.100E+02 -.216E+02 -.477E+02 -.111E+02 0.283E+01 0.497E+01 0.105E+01 0.367E-04 -.439E-03 -.482E-03
-----------------------------------------------------------------------------------------------
-.176E+02 0.157E+02 0.261E+02 0.171E-11 0.270E-12 -.508E-12 0.176E+02 -.157E+02 -.260E+02 0.256E-01 0.156E-01 -.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68125 1.47823 17.07001 0.002718 -0.000257 0.004772
4.50623 1.46115 6.59380 -0.006702 0.000527 0.003805
16.86386 4.67896 0.68817 0.011937 -0.004734 0.007244
5.32383 4.10939 5.05650 -0.002932 0.005296 0.005562
1.69549 1.80890 9.00629 0.000235 0.002023 0.001158
4.81581 1.78540 13.45708 0.005798 -0.000915 0.001385
1.62804 4.66215 10.61238 0.001441 0.008360 0.006430
4.61505 4.60488 11.99263 -0.004936 -0.000530 0.004426
0.28339 7.88241 17.00598 0.006127 0.018608 -0.003512
4.32806 7.11836 6.15052 0.002580 -0.002893 0.000577
1.13966 10.22921 2.23177 0.009733 0.002535 0.004446
4.18516 9.47674 3.76205 0.004711 0.004378 0.007383
1.46284 6.43978 7.93886 0.004000 -0.008313 0.003218
4.93927 6.82472 14.42696 -0.004752 0.001888 0.003810
5.05864 9.96651 13.85933 -0.002122 0.004561 0.005749
1.35037 13.24779 0.05000 -0.000928 -0.005200 0.001095
4.45715 13.76760 7.05510 -0.000948 0.002939 -0.005741
1.65019 15.87760 2.19517 0.007272 0.007421 -0.000920
4.09507 15.97243 4.65151 0.005596 -0.010939 -0.006058
1.44078 14.58945 7.97919 0.002770 0.006510 0.002264
4.40254 13.01158 14.78785 0.005429 0.007440 0.012586
1.57058 16.17935 10.72554 -0.005254 0.000945 0.004412
4.60758 15.85285 12.37596 0.003109 0.002691 -0.000317
6.90384 2.08580 15.69524 -0.009076 -0.001167 0.000597
9.97762 1.57071 6.54071 -0.004154 0.000530 -0.002452
7.04666 5.21326 2.94548 0.006525 -0.006712 0.004784
9.73278 4.03472 4.28059 -0.011125 -0.004189 -0.005085
7.26566 1.43575 8.43238 0.000090 -0.007103 -0.002440
9.87670 2.01233 14.62088 0.003267 -0.012681 0.012020
7.51048 4.31730 9.99638 -0.022288 0.005519 -0.018906
9.79641 4.34612 12.43618 -0.007600 0.007989 0.023048
7.20678 6.97944 0.33007 -0.008763 0.006821 -0.001227
9.96727 7.32311 5.65929 -0.001183 0.005604 -0.004142
6.96326 9.86641 2.01696 0.001057 0.014611 -0.006273
9.71564 10.14465 3.88890 0.004493 0.005383 0.002871
7.63174 6.83411 7.90084 -0.000676 0.006968 -0.002987
7.61262 11.15820 11.31634 0.004072 0.001397 -0.007398
10.24138 11.34751 12.86591 -0.001572 0.021127 0.001909
7.15813 12.17243 16.60657 -0.004861 0.002262 -0.000183
10.21275 13.22152 6.58863 -0.001280 0.002545 -0.000137
7.07905 15.94941 3.33367 0.000446 -0.000460 0.008799
9.95165 15.95767 4.69905 -0.003377 -0.000419 -0.002228
7.43896 13.62676 8.61765 -0.011347 0.004597 -0.015256
10.19929 13.76412 14.77362 0.006949 -0.005379 -0.004041
7.31876 16.12227 10.60456 0.000066 -0.010806 -0.006728
9.54779 16.47870 13.01522 0.001031 -0.020732 0.008913
12.33713 1.11904 16.71693 0.002528 -0.011434 0.003994
15.96446 1.27564 7.52897 -0.005585 0.003939 0.002883
14.06389 3.21935 1.49034 0.003408 -0.002655 0.009959
15.37439 2.95137 4.65571 0.001850 -0.002305 -0.001773
12.91080 1.76482 8.96272 0.002001 -0.008856 -0.010381
15.45711 0.11006 15.57572 0.000882 -0.000301 0.002846
13.01823 3.83246 11.43408 -0.021186 -0.009217 0.000284
15.89008 4.97766 12.26765 0.008320 0.005634 0.010345
13.24556 7.99051 16.96661 0.007093 0.010730 0.009959
16.98359 5.47686 5.58074 0.010076 -0.004864 -0.010718
12.10939 10.52427 1.53794 -0.001343 0.006701 -0.004574
16.77302 10.26736 5.16383 0.002823 -0.000412 0.003018
15.27496 8.13289 14.39343 -0.005109 0.006394 0.002992
12.33187 12.11156 11.09876 -0.001585 -0.007207 0.002861
14.89999 11.23188 12.94071 -0.003261 0.002485 -0.001730
12.59621 13.54089 16.83006 -0.000779 0.009999 -0.005048
16.00261 13.03573 6.79923 -0.006271 -0.008980 -0.003995
11.91243 16.22858 2.01609 0.011051 -0.007189 -0.002868
14.32610 13.37933 4.31000 -0.009364 0.013276 -0.006736
13.14401 13.22473 8.48991 -0.003499 -0.009108 -0.011409
15.63023 13.24302 15.27693 -0.001972 -0.002538 0.004016
13.60304 15.73970 10.68043 -0.000167 0.009198 -0.003295
16.14781 15.90976 12.73819 0.000221 -0.002406 -0.002823
1.37044 0.56348 1.55423 -0.000688 0.004051 0.003712
0.89807 3.41498 0.01900 -0.000529 0.015883 0.000459
4.02362 5.41712 5.37874 -0.010721 -0.008407 -0.004414
3.22128 2.13543 7.87405 0.005491 0.001477 -0.002689
5.81028 5.00521 10.58547 0.017233 -0.001150 -0.005214
17.02843 9.07027 1.25828 -0.002822 -0.006346 -0.006509
2.75856 9.20855 2.49968 -0.008534 0.002678 -0.005009
2.81461 7.55932 7.26825 0.009835 -0.002735 -0.003965
17.12723 8.34440 9.18094 -0.014004 -0.004451 0.009649
3.96770 11.54551 13.55774 -0.004010 -0.005565 -0.007671
6.42522 10.11134 12.44391 -0.007508 0.002699 -0.001908
16.93258 8.46422 15.28168 0.004973 -0.001189 0.003511
1.42385 12.02688 1.55375 0.001215 0.006465 -0.004762
4.78500 14.79805 14.00124 0.000456 -0.000526 0.002036
3.10747 15.32826 11.36964 -0.002542 -0.003008 -0.002074
3.01771 12.97215 16.24669 -0.000341 0.000986 -0.002838
10.47414 5.73727 4.72117 -0.001526 0.006084 0.002243
11.51862 4.92551 11.72930 0.014586 0.011176 -0.012455
8.56753 2.89721 15.59782 0.013026 0.001377 -0.007158
10.13074 11.43648 5.56876 -0.000204 0.003484 -0.000827
5.80527 7.26004 7.40108 0.005240 -0.001170 0.002289
6.49275 6.73312 15.63878 0.000632 0.000299 0.002146
6.87016 12.24773 9.86388 -0.001200 -0.005498 0.011858
8.79184 12.86236 15.55031 -0.002273 0.002135 0.000963
15.84526 1.40094 5.61611 0.004655 -0.001302 -0.000592
15.28856 2.50793 2.74008 -0.001222 -0.004885 -0.005783
14.67165 2.28549 8.42509 0.009152 0.008422 0.000747
11.65470 1.98572 7.42423 0.000812 0.001879 0.000076
12.71556 0.09530 9.91269 0.000835 -0.012150 0.006368
15.39258 6.29926 13.67396 -0.000932 -0.003952 -0.004650
13.58261 0.33509 15.54819 -0.001018 -0.001712 -0.010633
11.74892 6.96395 7.69318 0.007599 -0.000313 -0.017110
14.66447 9.36249 13.06258 -0.000997 -0.001377 -0.004139
11.76380 11.90459 0.26289 -0.003734 -0.007507 0.005177
15.56523 14.23330 5.45454 -0.000628 0.003629 0.009341
12.61222 14.61590 1.28286 -0.000314 0.000995 0.005851
16.37005 14.34511 13.83420 -0.001006 0.003082 -0.004669
6.80303 4.15239 6.15311 -0.004722 -0.017429 0.002433
3.47843 2.10631 14.69275 0.002960 -0.006965 0.001880
3.42523 6.39129 15.41934 0.000082 -0.003372 -0.001342
4.70442 9.79170 15.72377 0.003406 -0.010901 0.002535
1.35569 15.81311 6.58402 -0.015208 -0.004509 -0.009037
7.08539 6.80825 3.86104 -0.014760 -0.003176 -0.002459
7.62873 10.46393 15.87020 0.011527 0.005907 -0.006382
7.38172 15.83149 1.55113 -0.013174 0.009041 -0.005608
15.53270 16.68645 8.07406 0.008725 -0.006457 -0.004750
13.07143 4.71490 1.86014 -0.009624 -0.000301 -0.008866
15.87228 15.96093 16.82763 0.010859 0.007959 0.005298
13.34762 2.56888 12.76961 0.016834 0.003633 -0.002772
0.54769 6.59243 4.24112 0.002367 -0.014570 -0.003364
15.17688 9.35776 4.88115 0.008856 0.001933 -0.005201
11.02780 13.44458 10.78073 -0.005496 -0.002085 0.008522
15.20714 12.98386 2.70513 0.008947 -0.010152 0.009058
12.81778 15.23755 12.30085 0.011578 -0.005375 -0.000862
4.39364 11.94789 6.75124 0.005342 0.003272 -0.000403
8.12635 8.18854 9.06352 0.007278 -0.001302 0.000271
13.21814 16.99170 3.11032 -0.007806 0.004227 -0.007496
13.75103 3.73840 5.12401 -0.004499 0.010393 0.006523
11.39539 6.87353 15.36174 -0.001366 0.016849 0.015222
4.66412 2.61230 5.41876 0.004871 0.000738 0.003788
5.77223 4.25605 3.44960 0.003255 0.008550 -0.003151
0.36031 1.70389 8.04644 -0.002507 -0.004718 -0.001168
1.81992 0.51669 10.02875 -0.002241 0.000724 -0.002948
4.77129 3.00474 12.35686 -0.000814 -0.003235 0.002042
1.52659 3.13968 9.99274 -0.001560 -0.009043 -0.004242
4.97461 5.60583 13.25897 0.003804 -0.001720 -0.002600
2.98222 4.80210 11.55239 0.006132 0.003619 0.001713
16.33359 1.35544 16.31352 -0.006395 -0.003191 0.000989
16.80721 6.21998 0.10052 -0.003963 -0.008249 -0.000709
4.30964 8.25853 4.90515 0.000796 -0.009049 0.003984
5.61433 9.67533 2.97626 -0.003038 -0.003910 -0.000308
0.94877 5.35171 6.79875 0.005042 -0.001155 0.000922
1.86269 5.68691 9.33608 0.005796 -0.001486 0.000707
4.77895 8.27682 13.59246 -0.000820 -0.003307 -0.002285
0.08243 7.34851 8.20090 0.000609 -0.000632 0.000216
4.25764 14.64858 5.61946 0.000228 -0.004640 -0.000326
1.62724 14.74875 0.95307 0.000266 0.001247 -0.003948
4.09246 0.12520 5.64802 -0.003362 0.009841 0.007519
5.59358 16.04915 3.85166 -0.000553 0.002913 -0.002002
2.98273 15.90169 3.38386 -0.003871 -0.002783 -0.000979
3.06446 14.09013 7.95729 0.004337 -0.001338 0.007186
0.21182 13.47335 7.69848 0.001905 0.000729 -0.000510
1.09569 15.18068 9.47495 -0.002125 0.003627 0.007815
4.58462 0.31161 12.77194 0.002113 -0.005956 -0.004519
5.89790 15.70884 11.31345 0.002712 -0.000935 0.000886
16.99310 13.12044 16.34799 -0.001482 -0.001174 -0.002697
9.66430 2.86185 5.50411 -0.002918 0.007702 -0.000803
8.38420 4.27243 3.34292 0.003750 -0.004721 0.007738
8.64301 1.32309 7.49298 0.001934 0.000885 -0.004072
5.93766 1.21985 7.42809 0.007706 -0.003239 0.003067
7.25253 0.28636 9.61083 -0.002506 -0.000064 0.005120
10.18408 2.84027 13.23275 0.002156 0.010279 -0.019768
7.21629 2.88409 9.17889 -0.001950 0.008014 0.000888
9.17427 5.36070 13.46384 0.012896 -0.014781 -0.013612
8.74008 4.08778 11.05999 0.023720 -0.003245 0.016152
6.28245 1.78337 14.19342 0.005127 0.006099 -0.003604
6.86391 5.66115 1.34968 -0.003048 -0.000160 -0.000495
9.82720 8.66842 4.68105 -0.000009 0.003776 -0.002207
7.01575 8.40501 1.17130 0.000539 -0.011804 -0.000964
10.89534 10.31085 2.69509 0.002957 -0.000227 -0.000313
8.26454 10.07930 3.09585 -0.003083 -0.002580 -0.000153
8.64928 6.95766 6.58477 -0.004763 0.000884 0.005292
7.86614 5.42252 8.76678 0.002334 -0.015668 0.011383
10.10967 10.02660 13.83056 -0.011549 -0.033496 -0.010391
10.84240 12.60147 13.72964 -0.006015 -0.006997 0.003596
11.31373 10.92810 11.66259 0.007506 -0.003385 0.000231
8.79512 11.85374 12.25600 -0.007724 0.000940 0.001266
8.83681 6.90780 0.05910 0.002498 -0.002221 -0.003230
6.85215 11.17715 1.08639 0.004895 -0.005494 0.007693
10.25020 14.59165 5.57342 0.003054 -0.005578 0.002974
10.20210 0.18260 5.57394 -0.004354 0.008274 0.002389
10.65772 16.00078 3.18625 -0.002134 0.002193 0.002030
8.27880 15.90346 4.36823 -0.003044 -0.004129 -0.004183
8.80703 13.35356 7.58800 -0.003011 0.002087 0.002487
5.99521 14.01489 7.74470 0.000458 -0.002910 0.000129
9.76191 15.06895 13.83911 0.005195 0.014309 -0.011615
7.80011 14.91077 9.58481 -0.002587 0.008799 0.010479
9.35937 0.49952 14.14793 0.002637 0.010694 0.008437
8.38099 16.34717 11.84505 -0.002189 0.001737 -0.007075
5.77817 12.64513 15.63515 -0.010571 0.003269 -0.005599
11.64835 0.15362 0.75619 0.003247 0.009149 -0.008537
13.23304 2.25182 0.49043 -0.002490 -0.004701 -0.003505
16.60740 4.04058 4.87108 -0.005660 0.006342 0.000842
12.63538 3.00800 10.03548 0.001148 0.011095 0.013115
0.20235 5.10765 11.39088 0.000491 0.000211 0.002195
14.52137 4.69521 11.34177 -0.000988 -0.003337 -0.003807
11.18448 1.77188 15.72841 -0.007261 0.003956 -0.008777
14.26887 7.42220 0.97845 -0.020756 0.009840 0.000830
12.44831 9.22792 0.54448 -0.002476 -0.007311 -0.003802
16.41602 11.63960 6.02533 -0.006675 0.001084 -0.002624
0.40152 10.55810 3.71625 -0.007179 -0.000474 0.005139
15.60026 6.09315 6.23480 -0.001605 0.007874 0.011388
11.21132 7.77323 6.64889 0.000363 0.004343 0.009301
15.25687 11.84687 14.44641 0.003085 0.003147 -0.004716
16.25431 11.51928 12.01697 -0.002956 0.004585 0.002626
13.64291 12.01183 12.14688 -0.005414 -0.000777 -0.004274
14.11352 8.31993 15.60160 -0.003763 -0.005630 -0.002806
12.19023 6.80280 16.55802 -0.010340 -0.010433 -0.005639
14.55785 12.90504 7.66131 0.011698 0.003270 -0.010116
11.71450 13.31086 7.50124 -0.001480 0.002548 0.000727
12.94444 11.95855 9.54944 0.002904 -0.001094 -0.003900
13.49918 14.57617 9.42494 0.001774 -0.002415 0.001457
15.84778 17.04414 13.95561 -0.001966 0.008847 0.005583
0.45405 16.23681 11.96336 -0.004744 -0.000079 0.000893
15.13149 15.96972 11.39933 -0.001672 -0.000257 0.000794
14.18080 13.48185 16.15463 0.004417 -0.004228 0.002077
11.53755 14.16122 15.70949 -0.004457 -0.003052 -0.001656
16.91856 4.76078 2.16736 -0.001887 0.001359 -0.004215
1.64345 0.97477 16.06937 0.003978 0.002571 -0.001101
3.91940 10.73057 4.49781 0.008780 -0.007762 -0.002592
0.20109 8.00283 10.18911 0.006859 0.000931 -0.003636
1.73987 7.63246 17.04462 0.001087 0.000827 -0.000827
16.09422 8.72037 9.16571 0.009176 0.000709 0.001792
6.98969 0.78775 16.44460 -0.002529 0.000577 -0.008241
5.93967 2.95159 16.45065 0.006005 0.000944 0.003337
10.71076 3.40295 3.34361 -0.003060 0.003063 -0.005805
8.33404 10.09529 10.57877 -0.001117 0.005393 -0.004089
7.02575 13.34278 0.42023 0.004314 0.000859 0.002180
10.76147 16.83807 12.26719 0.005039 0.008644 -0.001266
15.37229 4.08630 0.47135 0.002982 -0.004552 -0.001005
16.11466 3.76915 13.11419 -0.005533 0.000814 0.001872
0.58588 9.55579 6.01776 0.001594 0.006561 0.006931
13.32321 10.73205 2.36924 0.002301 0.007860 0.000977
12.14423 7.62943 8.47489 -0.003976 0.001215 0.002507
12.57987 6.34411 7.31315 -0.004631 0.000503 0.000379
13.13948 14.26354 4.11895 0.002323 -0.003282 0.002767
0.52163 15.53081 3.10166 0.002273 -0.005789 -0.006779
13.77926 12.12961 4.91354 0.001973 0.000313 -0.002047
0.91512 1.00992 2.46041 0.002936 -0.001819 0.002967
1.86580 3.64533 0.50520 -0.007548 0.004808 -0.003019
3.25507 4.95213 6.01849 0.000747 -0.001269 -0.003414
2.80689 2.99274 7.30468 0.001916 0.001092 -0.001159
5.99953 6.08901 10.70334 0.001999 -0.003302 -0.004845
16.22320 9.73638 0.90010 -0.001809 -0.003894 0.001823
2.39724 8.17035 2.62284 -0.001568 0.002554 -0.000797
2.23252 8.28934 6.67328 -0.000081 0.003977 -0.002534
2.89385 11.33949 13.72074 0.005933 -0.002299 -0.003042
5.79377 9.59899 11.68149 -0.000318 0.002373 -0.001169
0.58768 8.18155 14.59713 0.001495 0.001842 0.000444
0.82811 12.58575 2.29831 -0.003798 0.001175 0.001641
5.85881 14.88043 14.26168 -0.000496 0.007700 0.003402
2.68081 14.45653 11.90188 -0.004290 -0.001699 -0.006452
3.07139 11.87278 16.39631 -0.003772 -0.000023 -0.000705
10.74211 6.07768 3.69980 -0.000947 0.004609 -0.000390
11.31474 5.45998 10.78317 0.007283 -0.003793 0.004332
8.46979 3.88247 15.09196 0.008741 -0.005091 0.000125
11.18212 11.10191 5.67750 -0.000720 0.002373 0.000205
5.86092 8.36466 7.51293 -0.000768 -0.003667 0.003227
6.80877 5.67811 15.49309 -0.001334 0.000635 -0.000527
6.40743 11.44464 9.25453 0.001969 0.001350 -0.002772
9.37049 11.92699 15.66540 0.008017 -0.007322 0.001677
16.81720 1.05791 5.21435 -0.005918 0.000976 -0.001526
15.21235 1.41386 2.67378 -0.000414 0.005579 -0.002865
14.58145 3.31226 8.03259 0.003409 -0.000805 0.000326
12.34421 1.78231 6.58000 0.002032 -0.004957 -0.004324
11.93088 16.69080 9.30396 0.001711 -0.001030 0.002748
15.90840 5.79806 14.51993 -0.000003 0.000627 0.000408
13.37310 0.87410 14.60797 0.000474 -0.001747 0.003281
13.57356 9.17320 13.06722 0.000945 -0.002556 -0.000306
11.55960 11.32884 16.49075 -0.003292 -0.004279 -0.002860
15.12661 15.14761 5.87450 -0.001385 0.000228 -0.000205
12.37507 13.85875 2.05150 0.007002 0.001522 0.000990
16.66556 13.52255 13.15505 0.003525 0.002027 0.001620
2.37595 1.03850 1.51292 -0.004822 -0.002149 0.003069
1.04464 3.64433 16.09583 0.001453 0.001345 0.007788
3.51915 5.60957 4.41601 0.002100 -0.006412 0.007431
3.92996 2.60642 8.58588 0.000786 -0.001806 -0.002371
5.22453 4.92563 9.64874 0.000713 0.001127 0.001249
16.55028 8.48821 2.06677 -0.001470 -0.004331 0.004396
3.25296 9.21106 1.50772 -0.001659 -0.000908 0.004400
3.19918 8.14542 8.12276 0.004443 0.003423 0.001255
4.06329 11.90606 12.51982 0.001079 -0.002879 0.001622
7.15247 9.31551 12.70400 0.006693 0.000548 0.000545
17.02849 9.56435 15.36170 0.001929 -0.000811 0.005051
2.46837 12.22508 1.87301 0.000073 0.002167 -0.000529
4.29090 15.46626 14.73711 -0.008978 -0.001431 0.001029
3.55148 14.89576 10.45426 -0.002444 -0.001187 -0.000409
3.66509 13.35120 17.06637 -0.001572 -0.010330 -0.002781
11.45208 5.49296 5.18020 0.001184 0.003235 0.002007
11.78890 5.71411 12.45544 0.002531 -0.009316 -0.009327
8.90545 3.07729 16.63176 0.008609 -0.001777 0.005926
9.59555 10.83174 6.32632 0.001847 0.000139 -0.001160
5.27403 6.95777 8.32857 0.003873 0.001704 -0.002002
7.28262 7.28626 15.09220 -0.002812 -0.006337 0.003318
6.00392 12.80166 10.27998 -0.006341 0.007489 -0.001658
8.25893 12.67899 14.59022 0.001034 0.004224 -0.002636
15.12131 0.61174 5.33709 0.001910 0.000438 -0.000028
16.30635 2.73959 2.37902 -0.005933 -0.004191 0.005065
15.12074 2.43037 9.42864 0.000422 0.001101 -0.003630
11.59740 3.09363 7.43461 0.002576 0.003139 -0.000907
12.11729 0.44963 10.77644 0.001149 -0.002727 -0.002306
14.34565 5.93631 13.76347 0.000594 0.001051 -0.001802
13.17329 16.45710 15.35175 -0.002116 0.006183 -0.001424
15.01505 8.98541 12.08462 -0.003677 -0.002854 -0.001490
10.78302 12.34620 0.53518 -0.005354 -0.002529 0.001665
16.44426 14.52021 4.85861 0.005115 -0.001611 -0.002827
13.68534 14.81712 1.46113 -0.008585 -0.003577 0.003779
0.18013 14.70373 14.29001 -0.004001 -0.000684 -0.000348
6.48542 4.17872 7.20114 -0.001445 0.006442 0.003513
7.37237 3.22608 6.01587 -0.000792 0.002017 -0.004599
7.48854 4.98802 5.98779 0.000438 0.006501 -0.000555
3.57693 3.11911 15.10983 0.001302 -0.002933 -0.002155
2.48861 2.01543 14.22329 -0.000033 0.001594 0.001929
3.53225 1.38930 15.52179 0.004769 -0.002760 0.002580
3.33234 7.04153 16.29584 -0.005860 0.000993 -0.002479
2.49995 6.44232 14.82702 -0.000617 0.005216 -0.001033
3.54759 5.35923 15.78443 -0.006283 -0.001519 0.004092
5.14519 8.90131 16.18587 0.001066 0.002392 -0.001791
4.89991 10.65005 16.36731 -0.007054 0.003265 -0.001761
3.61008 9.62418 15.68287 -0.002363 0.004894 0.000829
0.35572 16.21038 6.39771 0.008019 0.002401 0.007531
2.03663 16.65461 6.74934 0.002340 0.000831 0.002923
1.66562 15.29032 5.66606 0.005655 0.001906 0.005623
6.21912 7.40198 3.55412 -0.000365 -0.000120 -0.001059
7.07040 6.71864 4.94903 0.002800 -0.002155 0.002003
7.97387 7.38943 3.58153 0.005685 0.000625 -0.002686
6.94699 9.66461 16.14891 -0.002255 -0.002536 0.003371
7.75013 10.48758 14.78012 -0.005914 -0.001982 0.000926
8.61087 10.18096 16.28119 -0.004285 0.001303 0.002112
7.19988 14.77410 1.21132 0.006492 -0.000639 -0.000074
6.69058 16.48039 0.99422 0.001978 -0.002440 0.002711
8.42173 16.09733 1.32241 0.003021 -0.003979 -0.000824
16.14988 15.88118 7.67813 0.003252 0.002760 -0.002459
15.64478 16.65487 9.16781 -0.002816 0.001038 0.004326
14.48401 16.45495 7.83933 -0.008867 -0.002864 0.002042
12.23436 4.37614 2.49448 0.011450 -0.000963 -0.001711
13.62938 5.50053 2.38311 0.001338 -0.003185 0.003613
12.64453 5.13978 0.93825 0.002876 -0.002374 0.003642
16.93329 15.68770 16.79109 -0.004621 -0.001941 -0.006354
15.26382 15.05801 16.85391 -0.004250 -0.006174 0.000901
15.71015 16.46815 0.64436 -0.003871 -0.000816 0.000297
14.27289 2.00657 12.57559 -0.000701 -0.002964 -0.004778
13.44840 3.05870 13.75038 -0.006817 -0.000754 -0.000686
12.49702 1.87762 12.82592 -0.006438 -0.001090 -0.000958
0.92609 7.54098 4.64581 -0.001296 0.006217 -0.001115
1.37921 6.08020 3.73581 0.001583 0.005973 0.004494
16.93062 6.77930 3.48844 0.003086 0.007384 0.005272
14.55768 9.87186 4.13170 -0.007424 0.004225 -0.004390
15.34568 8.32955 4.53513 -0.001195 -0.013329 -0.003169
14.59668 9.30199 5.81409 -0.007672 -0.000398 0.007330
11.32983 14.34942 10.25358 0.002063 -0.003059 -0.003531
10.36556 12.88726 10.09617 0.007747 -0.000111 -0.000848
10.41713 13.72998 11.63957 0.003308 0.000764 -0.002450
15.66740 13.88157 2.26678 -0.005535 0.002193 -0.001511
16.01375 12.27374 2.93457 -0.000137 -0.000159 -0.002959
14.56425 12.51495 1.95189 -0.001139 0.005215 -0.004665
13.37719 14.38509 12.71160 0.001448 -0.001454 0.000490
12.99550 16.09674 12.96641 -0.001106 0.005125 -0.001207
11.76174 15.00144 12.34544 -0.006040 0.010203 0.001233
3.44319 11.64230 6.29811 -0.008797 -0.000518 -0.004073
5.21562 11.59575 6.11498 -0.001115 0.003971 -0.000957
4.47511 11.44788 7.72916 -0.002366 -0.002579 0.003079
9.15630 8.04261 9.42059 0.004730 0.001040 0.004660
8.07453 9.17443 8.58105 -0.003052 0.008247 0.001198
7.47498 8.20486 9.94840 -0.000935 0.003282 -0.000280
13.31762 16.41005 4.03629 0.004318 -0.004978 -0.002043
14.19550 16.99298 2.61097 0.002684 -0.005707 -0.002446
12.98651 0.87131 3.38072 -0.000273 0.002926 0.002406
13.67606 3.91545 6.20291 0.000865 -0.006076 0.001081
13.67676 4.72002 4.63500 -0.001725 -0.007545 -0.002151
12.89059 3.13122 4.80648 -0.005082 -0.002224 0.000163
15.80985 6.64531 7.02247 -0.002655 -0.008727 -0.006297
10.99048 6.30457 8.14987 -0.005992 0.004331 0.002158
0.65765 9.22392 8.95011 0.001122 -0.005188 -0.002900
16.09162 11.82435 11.10928 0.002226 0.001197 0.007872
10.10221 9.15056 13.40918 0.000198 0.030877 0.015926
9.11325 6.41542 16.41666 0.000470 0.005076 0.009429
15.00949 6.88547 0.63704 0.008191 -0.011557 -0.002578
10.65487 7.68412 15.43771 -0.008099 0.000401 0.000019
12.03059 7.05748 14.47921 0.005017 -0.008163 -0.005500
10.87222 5.92063 15.20541 -0.003320 -0.010307 -0.001194
-----------------------------------------------------------------------------------
total drift: 0.068784 -0.016672 0.086358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3348118484 eV
energy without entropy= -2279.3585184492 energy(sigma->0) = -2279.34271405
d Force = 0.9683211E-04[ 0.382E-04, 0.155E-03] d Energy = 0.1015608E-03-0.473E-05
d Force = 0.6314502E-01[ 0.630E-01, 0.633E-01] d Ewald = 0.6314451E-01 0.512E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4830388E-03 (-0.9650098E-02)
number of electron 1204.0000346 magnetization
augmentation part 54.0281936 magnetization
free energy = -0.227933530101E+04 energy without entropy= -0.227935902887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1735859E-03 (-0.2234800E-03)
number of electron 1204.0000346 magnetization
augmentation part 54.0283372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
0.9175
free energy = -0.227933547460E+04 energy without entropy= -0.227935919198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2311190E-04 (-0.6409623E-05)
number of electron 1204.0000346 magnetization
augmentation part 54.0282912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
1.0312 1.8415
free energy = -0.227933545149E+04 energy without entropy= -0.227935916136E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8697360E-05 (-0.4703393E-05)
number of electron 1204.0000346 magnetization
augmentation part 54.0282912 magnetization
free energy = -0.227933544279E+04 energy without entropy= -0.227935914393E+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 -89.5015 2 -89.9716 3 -90.3109 4 -88.6723 5 -89.6382
6 -88.8983 7 -90.0154 8 -89.2608 9 -89.2546 10 -88.8356
11 -89.0596 12 -88.8605 13 -89.4065 14 -88.7258 15 -88.5841
16 -89.8716 17 -89.9145 18 -90.1466 19 -91.0103 20 -89.5996
21 -88.6523 22 -89.4822 23 -89.0065 24 -88.1907 25 -90.1263
26 -89.0553 27 -89.2964 28 -90.0623 29 -89.1055 30 -89.1695
31 -87.6795 32 -89.1430 33 -89.3312 34 -89.1566 35 -90.0055
36 -88.8453 37 -88.5448 38 -89.2859 39 -87.9776 40 -90.6576
41 -91.3723 42 -90.9549 43 -90.1153 44 -89.0012 45 -89.8649
46 -89.1941 47 -90.1156 48 -88.5479 49 -90.4897 50 -89.1394
51 -88.8872 52 -89.3171 53 -88.5594 54 -89.3688 55 -89.4641
56 -89.2678 57 -89.2385 58 -88.9723 59 -89.0445 60 -89.4030
61 -89.4690 62 -89.4769 63 -89.7147 64 -89.7838 65 -88.0731
66 -90.4180 67 -90.2039 68 -89.3022 69 -89.8225 70 -54.0445
71 -54.2604 72 -52.8441 73 -53.4200 74 -52.8586 75 -53.3197
76 -53.0821 77 -53.0704 78 -54.7537 79 -52.7238 80 -52.9607
81 -53.3682 82 -53.2313 83 -52.9010 84 -52.8374 85 -53.0916
86 -53.1988 87 -52.2527 88 -52.4784 89 -53.6625 90 -53.0877
91 -52.8043 92 -53.3787 93 -51.8866 94 -53.3755 95 -54.1948
96 -52.8645 97 -53.4185 98 -53.1076 99 -53.3667 100 -53.2712
101 -54.3902 102 -53.1426 103 -53.0890 104 -53.1416 105 -53.3681
106 -53.3415 107 -52.5708 108 -52.8787 109 -52.7208 110 -52.5280
111 -53.1312 112 -52.4172 113 -51.5961 114 -54.5303 115 -52.8285
116 -53.7423 117 -53.1766 118 -52.6547 119 -53.3520 120 -52.8708
121 -52.7913 122 -53.1569 123 -52.6531 124 -53.1158 125 -52.6275
126 -53.6053 127 -53.3838 128 -54.0604 129 -75.3013 130 -75.0399
131 -75.2989 132 -75.4274 133 -75.0667 134 -75.3772 135 -74.9185
136 -75.2324 137 -75.7005 138 -76.5163 139 -75.1784 140 -74.9325
141 -75.5622 142 -75.5585 143 -74.6203 144 -75.6839 145 -75.9688
146 -75.6583 147 -75.9743 148 -77.2785 149 -76.0911 150 -75.5404
151 -75.5211 152 -75.3277 153 -75.1236 154 -75.2106 155 -75.5468
156 -75.5397 157 -75.2824 158 -75.6331 159 -75.5745 160 -75.4319
161 -74.3810 162 -75.1610 163 -71.5295 164 -74.4273 165 -74.9863
166 -74.9901 167 -75.3318 168 -74.8434 169 -75.3957 170 -75.0179
171 -75.2473 172 -74.8920 173 -75.2578 174 -74.9291 175 -75.1499
176 -75.1271 177 -74.6712 178 -73.5141 179 -76.0603 180 -76.0043
181 -76.1040 182 -77.2537 183 -75.6440 184 -75.5271 185 -75.1922
186 -75.4016 187 -75.0841 188 -75.3826 189 -74.1776 190 -75.8350
191 -76.4965 192 -75.7136 193 -74.8940 194 -75.5027 195 -75.0300
196 -75.3986 197 -75.4765 198 -75.4168 199 -75.4949 200 -75.3604
201 -75.2684 202 -75.1196 203 -75.4771 204 -75.4099 205 -75.4309
206 -75.3582 207 -75.1683 208 -75.6259 209 -75.5935 210 -75.3817
211 -75.4284 212 -75.5159 213 -75.3682 214 -75.3305 215 -75.5294
216 -75.1702 217 -36.7813 218 -35.8243 219 -35.1524 220 -36.9831
221 -35.7625 222 -37.0760 223 -35.1553 224 -35.0509 225 -35.4517
226 -34.9172 227 -33.9947 228 -35.2913 229 -37.6560 230 -35.2362
231 -35.4272 232 -35.4128 233 -36.6551 234 -36.6431 235 -35.6071
236 -36.0122 237 -35.4132 238 -37.6552 239 -37.9889 240 -36.9254
241 -37.1738 242 -36.7165 243 -37.0822 244 -37.0176 245 -37.0295
246 -36.5771 247 -36.8026 248 -37.2241 249 -37.0830 250 -36.5701
251 -36.8902 252 -36.9077 253 -37.0875 254 -36.1917 255 -36.1314
256 -36.8685 257 -36.9994 258 -36.4543 259 -37.1373 260 -36.0877
261 -37.3371 262 -38.0742 263 -36.8582 264 -37.2431 265 -36.9833
266 -37.1091 267 -37.1599 268 -37.0155 269 -36.8426 270 -37.2115
271 -37.2968 272 -36.9485 273 -37.7343 274 -37.9455 275 -36.9692
276 -37.1874 277 -36.8284 278 -37.2277 279 -36.9514 280 -37.0538
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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
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.026
26.684 37.241 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.458 -3.311 0.141 -1.005 -1.039 -0.057 0.394 0.447
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0.141 -0.119 3.288 0.100 -0.274 -0.839 -0.020 0.062
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0.394 -0.212 -0.020 -0.935 -0.293 0.003 0.258 0.123
0.447 -0.327 0.062 -0.297 -1.323 -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 1009.63688 1009.63688 1009.63688
Ewald -5187.30848 -8313.63347 -4969.67559 606.91497 -1727.18670 949.40697
Hartree 13020.06657 10473.94743 12498.59942 402.46923 -1729.58975 458.17416
E(xc) -4966.81233 -4968.46564 -4965.53660 1.42808 0.59729 1.38421
Local -22786.32597-17158.72863-22402.88316 -976.75512 3509.51124 -1332.74771
n-local -577.70930 -581.22224 -541.75940 -13.93162 -3.84890 6.78827
augment 254.65977 256.65090 245.84634 0.94677 -2.26111 -5.07170
Kinetic 19037.22621 19120.75669 18898.32939 -14.50637 -37.18472 -104.91411
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5666451 -161.0580800 -227.4427118 6.5659545 10.0373457 -26.9799025
in kB -62.4353785 -51.1568083 -72.2425302 2.0855413 3.1881578 -8.5696148
external PRESSURE = -61.9449057 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 -0.042875000 0.000000000 0.058309402 0.000145774 0.000000000
-0.042875000 17.150000000 0.000000000 0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.177E+02 0.157E+02 0.260E+02 -.384E-12 -.639E-12 0.391E-13 0.177E+02 -.157E+02 -.259E+02 -.459E-02 0.115E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68129 1.47832 17.07011 -0.001745 0.003405 0.003951
4.50619 1.46105 6.59401 -0.004320 0.001634 0.002624
16.86374 4.67891 0.68835 0.013828 0.000050 0.004094
5.32376 4.10952 5.05672 -0.003698 -0.000399 -0.000771
1.69547 1.80901 9.00622 0.000856 0.000406 -0.000264
4.81590 1.78522 13.45705 0.006949 0.002450 0.001709
1.62808 4.66230 10.61264 0.005186 0.000125 0.003082
4.61516 4.60493 11.99283 0.001241 -0.000904 -0.001173
0.28348 7.88259 17.00594 0.003990 0.011906 -0.002554
4.32812 7.11815 6.15072 0.003069 -0.004971 -0.003258
1.13992 10.22940 2.23181 0.003122 0.000490 0.005672
4.18552 9.47666 3.76224 -0.004560 -0.002530 0.005663
1.46308 6.43954 7.93902 0.005651 -0.001813 0.002103
4.93916 6.82468 14.42715 -0.001900 0.002938 0.000318
5.05854 9.96657 13.85952 -0.002112 0.001476 0.000412
1.35031 13.24801 0.04994 0.000230 -0.007089 0.000139
4.45677 13.76765 7.05489 0.006750 -0.000494 0.000453
1.65042 15.87764 2.19507 0.003277 0.004109 -0.003248
4.09507 15.97226 4.65133 0.004077 -0.002172 0.003249
1.44112 14.58975 7.97934 -0.008759 0.001070 0.001842
4.40252 13.01163 14.78791 0.001520 0.006544 0.008347
1.57048 16.17942 10.72569 -0.006310 0.003939 0.003767
4.60761 15.85266 12.37608 0.000986 0.002962 -0.005546
6.90383 2.08588 15.69524 0.002198 0.000993 -0.003253
9.97746 1.57084 6.54070 -0.004444 0.004047 -0.006123
7.04686 5.21309 2.94558 -0.000838 -0.001711 -0.001884
9.73249 4.03490 4.28055 -0.000408 -0.002395 -0.000485
7.26557 1.43549 8.43231 0.000341 0.003415 0.006090
9.87702 2.01209 14.62112 0.004094 -0.005547 -0.000602
7.51026 4.31723 9.99613 -0.004653 0.002441 -0.001760
9.79657 4.34620 12.43650 -0.001033 -0.002711 0.006351
7.20660 6.97965 0.33024 -0.007071 -0.004664 -0.004943
9.96710 7.32348 5.65916 0.001374 0.003003 0.000697
6.96347 9.86666 2.01691 -0.003494 -0.004016 0.002709
9.71576 10.14490 3.88890 0.002881 0.003890 0.002788
7.63198 6.83429 7.90096 0.000554 -0.000435 0.000996
7.61250 11.15825 11.31608 -0.001476 0.003190 -0.004944
10.24116 11.34798 12.86611 -0.010041 -0.006503 -0.006756
7.15797 12.17249 16.60662 -0.003955 0.001210 -0.004600
10.21256 13.22152 6.58860 -0.001683 0.003129 0.001991
7.07896 15.94937 3.33376 0.004061 -0.000074 0.006446
9.95161 15.95752 4.69896 -0.002001 0.003002 0.004412
7.43860 13.62683 8.61724 -0.006994 0.007538 -0.004182
10.19955 13.76404 14.77350 -0.002582 -0.001510 -0.003006
7.31874 16.12201 10.60445 0.001740 -0.003469 -0.002035
9.54795 16.47834 13.01530 -0.002523 0.009874 0.000654
12.33739 1.11872 16.71680 -0.000309 -0.002230 -0.001811
15.96412 1.27561 7.52910 0.000386 0.001532 0.000580
14.06396 3.21917 1.49030 0.000665 -0.000742 0.006872
15.37412 2.95123 4.65577 0.000491 -0.000149 -0.003477
12.91082 1.76468 8.96254 0.003559 -0.002164 -0.002713
15.45688 0.10988 15.57584 0.003647 0.003017 0.002149
13.01786 3.83212 11.43394 -0.006797 -0.000988 0.008140
15.89011 4.97777 12.26783 0.001233 0.004183 0.005266
13.24535 7.99064 16.96683 0.001305 -0.000858 -0.002686
16.98372 5.47676 5.58065 0.003941 -0.000595 -0.002047
12.10941 10.52459 1.53783 0.002879 -0.001616 -0.002568
16.77295 10.26713 5.16385 0.002661 0.003730 0.004276
15.27478 8.13321 14.39339 -0.001238 0.001221 0.005292
12.33181 12.11134 11.09876 -0.001842 -0.004860 -0.006851
14.89970 11.23204 12.94061 -0.001987 -0.000165 -0.001966
12.59619 13.54093 16.82979 0.002257 0.004318 0.003625
16.00259 13.03564 6.79912 -0.000104 -0.006380 -0.001112
11.91256 16.22857 2.01585 0.003896 -0.003911 0.000313
14.32594 13.37959 4.30988 0.000433 0.004247 -0.000019
13.14389 13.22470 8.48948 -0.000835 -0.010234 -0.001540
15.63023 13.24299 15.27696 0.001015 -0.003809 0.000314
13.60307 15.73972 10.68031 0.003272 0.004338 -0.002497
16.14760 15.90986 12.73829 0.002035 0.000953 -0.002329
1.37054 0.56353 1.55443 -0.005360 0.004204 0.004661
0.89815 3.41555 0.01924 -0.002313 0.003281 -0.000689
4.02325 5.41661 5.37877 -0.001977 0.003068 -0.001129
3.22160 2.13551 7.87413 -0.003708 0.001825 -0.005267
5.81075 5.00515 10.58538 0.003944 -0.002322 -0.002288
17.02839 9.06991 1.25847 -0.002693 0.001199 -0.007095
2.75844 9.20862 2.49989 -0.004288 0.005012 -0.003816
2.81495 7.55938 7.26828 0.002785 -0.001162 -0.004132
17.12704 8.34409 9.18120 0.000288 -0.000525 0.004773
3.96769 11.54547 13.55765 0.000587 -0.005142 -0.002223
6.42474 10.11152 12.44374 0.006610 0.000149 0.002128
16.93271 8.46442 15.28169 0.002578 -0.002462 0.002003
1.42408 12.02722 1.55359 -0.005828 0.002457 0.001212
4.78514 14.79810 14.00147 -0.004091 0.001684 0.001062
3.10719 15.32806 11.36959 0.005547 0.000144 -0.001235
3.01758 12.97210 16.24660 -0.001721 -0.002784 -0.004824
10.47411 5.73784 4.72127 -0.001325 -0.003119 0.001313
11.51910 4.92563 11.72892 0.003751 0.004284 -0.004369
8.56824 2.89711 15.59780 0.000830 -0.001419 0.004281
10.13055 11.43668 5.56883 0.004528 0.002600 -0.003385
5.80566 7.25989 7.40121 0.000505 -0.000881 0.000140
6.49272 6.73324 15.63885 -0.003294 -0.005044 0.004217
6.87006 12.24774 9.86388 -0.003558 0.003009 0.012165
8.79159 12.86217 15.55034 0.013184 0.007205 -0.000422
15.84496 1.40089 5.61616 0.008029 0.001209 -0.000030
15.28824 2.50800 2.73990 0.000653 -0.004265 0.002001
14.67193 2.28586 8.42515 0.001123 0.002469 0.000810
11.65485 1.98590 7.42413 -0.000195 -0.000785 -0.002361
12.71556 0.09494 9.91269 0.001142 -0.003092 0.005964
15.39245 6.29932 13.67388 0.004852 -0.002914 -0.000111
13.58250 0.33489 15.54795 0.002801 0.001506 -0.003768
11.74902 6.96408 7.69273 0.000476 -0.000020 -0.002317
14.66433 9.36241 13.06235 0.000985 0.002654 -0.003349
11.76354 11.90423 0.26276 -0.003035 0.003489 0.003250
15.56554 14.23341 5.45468 -0.004324 0.003774 0.000034
12.61219 14.61589 1.28298 -0.001490 -0.001059 0.000735
16.36996 14.34529 13.83420 -0.004298 -0.000985 -0.005756
6.80283 4.15227 6.15324 0.001774 -0.005398 0.000735
3.47848 2.10593 14.69291 0.004113 -0.004889 -0.000262
3.42509 6.39104 15.41934 -0.002015 -0.000750 -0.000608
4.70431 9.79147 15.72381 0.003165 -0.001333 0.004095
1.35555 15.81307 6.58397 0.000314 -0.000504 -0.002325
7.08528 6.80816 3.86097 -0.006759 -0.001251 0.000737
7.62874 10.46407 15.86997 0.001780 0.002140 0.004272
7.38147 15.83167 1.55101 -0.003603 0.003549 -0.000766
15.53258 16.68622 8.07397 0.001595 -0.000979 -0.003496
13.07153 4.71473 1.86005 -0.001463 0.001566 -0.003942
15.87233 15.96108 16.82782 0.000081 -0.000518 0.002466
13.34771 2.56890 12.76956 0.008172 -0.001958 -0.002711
0.54794 6.59237 4.24115 0.001326 -0.004132 -0.001032
15.17679 9.35748 4.88101 0.003579 0.000091 -0.002775
11.02779 13.44450 10.78095 0.000791 -0.000579 0.000135
15.20727 12.98374 2.70519 0.004021 -0.006227 0.005388
12.81807 15.23761 12.30081 0.000195 -0.004997 -0.001667
4.39339 11.94791 6.75128 0.000115 0.001832 -0.000932
8.12668 8.18874 9.06355 0.003577 0.000290 0.000633
13.21808 16.99189 3.11013 -0.003678 0.000473 -0.003827
13.75074 3.73831 5.12418 -0.000933 0.002526 0.001810
11.39513 6.87384 15.36203 -0.003438 -0.002816 0.003768
4.66406 2.61233 5.41915 0.007001 0.001730 -0.000241
5.77220 4.25630 3.44960 0.000683 0.004588 0.003741
0.36016 1.70376 8.04634 0.000320 -0.004594 0.000531
1.81989 0.51674 10.02867 -0.002828 -0.002090 -0.001650
4.77110 3.00466 12.35687 -0.000279 -0.002351 0.003529
1.52654 3.13956 9.99276 -0.001506 0.000971 -0.000168
4.97478 5.60589 13.25898 0.003289 -0.000731 0.000577
2.98256 4.80230 11.55238 -0.000582 0.002422 0.000664
16.33336 1.35528 16.31359 0.000698 0.000463 0.004549
16.80713 6.21984 0.10037 -0.003537 -0.004365 0.000549
4.30965 8.25822 4.90519 0.001698 -0.007442 0.003981
5.61420 9.67503 2.97608 0.008619 -0.000220 -0.005320
0.94900 5.35156 6.79890 -0.001324 -0.000870 -0.005170
1.86303 5.68688 9.33625 0.003765 -0.002051 0.000714
4.77893 8.27677 13.59240 -0.001509 -0.002861 0.000761
0.08280 7.34839 8.20105 -0.004887 -0.004140 -0.000284
4.25780 14.64830 5.61926 -0.003142 0.001217 -0.003648
1.62728 14.74876 0.95281 0.001145 0.005780 -0.001782
4.09225 0.12524 5.64826 -0.002653 -0.001973 -0.001086
5.59346 16.04944 3.85161 0.000535 0.000833 -0.001778
2.98262 15.90146 3.38383 -0.001002 -0.001614 0.000050
3.06458 14.09013 7.95766 0.003797 0.001207 0.004142
0.21191 13.47348 7.69852 0.001482 0.000544 -0.002784
1.09567 15.18064 9.47518 -0.001967 0.004088 0.004007
4.58472 0.31154 12.77171 0.002344 -0.007872 -0.002997
5.89802 15.70879 11.31349 -0.004022 -0.003127 0.004290
16.99307 13.12026 16.34793 -0.001038 0.000622 -0.002378
9.66390 2.86208 5.50400 0.000987 0.003441 0.003422
8.38403 4.27212 3.34320 0.000666 -0.002100 0.002437
8.64281 1.32314 7.49279 0.003977 0.000100 -0.001434
5.93772 1.21965 7.42821 0.003809 -0.003813 -0.000336
7.25229 0.28639 9.61105 -0.000413 0.000784 0.001676
10.18413 2.83999 13.23238 0.001573 0.010257 -0.010100
7.21601 2.88432 9.17875 -0.000091 -0.008084 -0.004764
9.17461 5.36063 13.46386 0.007719 -0.006033 -0.003565
8.74051 4.08776 11.06017 0.008800 -0.001098 0.004573
6.28284 1.78384 14.19314 -0.000972 0.004230 -0.002542
6.86365 5.66100 1.34962 0.000753 0.000911 0.002739
9.82725 8.66864 4.68094 -0.000944 0.005079 -0.001875
7.01576 8.40473 1.17141 -0.001444 0.003985 0.005653
10.89546 10.31079 2.69512 0.003608 0.002045 -0.001743
8.26457 10.07922 3.09595 -0.002358 -0.000666 -0.000457
8.64931 6.95779 6.58486 -0.005426 0.000569 0.003152
7.86609 5.42226 8.76695 0.004768 -0.001492 0.001337
10.10885 10.02636 13.83056 -0.008117 0.008939 -0.003398
10.84258 12.60112 13.72979 -0.004595 0.007711 0.010141
11.31397 10.92792 11.66300 -0.002265 -0.001466 0.002478
8.79453 11.85407 12.25604 0.007678 -0.001536 0.006311
8.83666 6.90814 0.05932 0.005085 -0.005985 -0.007654
6.85250 11.17698 1.08662 0.002834 0.006701 -0.002571
10.25036 14.59153 5.57355 0.001442 -0.000038 -0.001477
10.20172 0.18280 5.57386 -0.001932 0.002443 0.000314
10.65760 16.00072 3.18628 0.003592 0.003273 -0.003895
8.27882 15.90296 4.36825 -0.008151 -0.002065 -0.006428
8.80693 13.35385 7.58812 -0.001071 -0.000273 -0.001236
5.99510 14.01498 7.74449 -0.003295 -0.003261 -0.001852
9.76248 15.06930 13.83867 0.007262 -0.012925 0.004593
7.80015 14.91081 9.58489 -0.003886 -0.000648 0.001289
9.35950 0.49968 14.14827 0.001545 -0.008217 -0.003621
8.38103 16.34724 11.84488 0.002274 0.000326 -0.001573
5.77806 12.64530 15.63496 -0.003933 0.000574 0.001257
11.64850 0.15361 0.75570 0.000877 0.000362 0.002293
13.23308 2.25164 0.49033 -0.001235 -0.003613 -0.002657
16.60706 4.04070 4.87090 -0.004735 0.003616 0.001697
12.63552 3.00809 10.03571 -0.001742 -0.004968 -0.005633
0.20250 5.10768 11.39119 0.000209 0.000159 0.001212
14.52135 4.69500 11.34166 0.002248 -0.002625 0.000289
11.18454 1.77174 15.72831 0.001574 0.002289 -0.003060
14.26841 7.42257 0.97857 0.004929 -0.009152 -0.002492
12.44827 9.22787 0.54443 -0.007609 0.002754 0.002343
16.41560 11.63967 6.02488 -0.004544 -0.001740 -0.000096
0.40148 10.55814 3.71639 -0.004754 -0.001049 0.000144
15.59997 6.09318 6.23486 0.009871 -0.001619 0.000152
11.21092 7.77351 6.64914 0.004784 0.006942 0.001842
15.25686 11.84695 14.44621 0.001675 0.003135 -0.002165
16.25419 11.51977 12.01729 -0.002023 0.002439 0.000341
13.64265 12.01175 12.14659 0.002026 0.000098 0.002304
14.11335 8.31963 15.60164 -0.002927 -0.003014 -0.003454
12.18997 6.80242 16.55794 -0.000742 0.002887 0.004837
14.55783 12.90510 7.66104 0.010400 0.002683 -0.009104
11.71441 13.31102 7.50111 -0.001653 0.001043 0.000918
12.94454 11.95840 9.54920 -0.001666 0.003614 -0.000259
13.49944 14.57610 9.42485 -0.001233 -0.003892 0.000257
15.84775 17.04447 13.95581 -0.001358 0.002851 0.000592
0.45391 16.23675 11.96356 -0.002361 0.001128 -0.001158
15.13153 15.96983 11.39934 -0.003728 -0.000075 -0.000637
14.18101 13.48150 16.15468 -0.003434 -0.001176 0.004450
11.53760 14.16136 15.70945 -0.005119 -0.002403 -0.004576
16.91865 4.76076 2.16740 -0.002760 0.001683 -0.001890
1.64358 0.97505 16.06943 0.002992 0.002491 -0.000508
3.91999 10.73031 4.49788 0.007941 -0.004024 0.000028
0.20167 8.00280 10.18933 0.002649 0.000650 -0.004534
1.73997 7.63280 17.04464 0.001249 -0.000078 -0.001047
16.09423 8.72027 9.16563 0.006558 -0.000331 0.003530
6.98926 0.78760 16.44421 -0.001879 0.000406 -0.007631
5.94004 2.95155 16.45094 0.004357 0.002613 0.003657
10.71025 3.40316 3.34318 -0.002487 0.003932 -0.003836
8.33398 10.09573 10.57817 -0.000250 0.003795 -0.002837
7.02620 13.34285 0.42027 0.002475 -0.000148 0.002369
10.76172 16.83862 12.26728 0.000640 0.006895 0.000643
15.37262 4.08577 0.47148 0.000810 -0.004006 -0.001613
16.11426 3.76935 13.11431 -0.004020 -0.001466 0.003462
0.58607 9.55643 6.01836 0.000308 0.005333 0.005579
13.32335 10.73266 2.36921 -0.000516 0.006842 -0.001168
12.14400 7.62933 8.47499 -0.001942 -0.000165 -0.001565
12.57981 6.34394 7.31303 -0.003642 0.001375 -0.002602
13.13947 14.26337 4.11898 -0.002074 0.001318 0.001550
0.52177 15.53031 3.10114 0.001730 -0.005004 -0.005680
13.77912 12.12955 4.91343 0.003209 0.004274 -0.003396
0.91527 1.00981 2.46086 0.003721 -0.003087 -0.000529
1.86586 3.64610 0.50520 -0.005908 0.003899 -0.001179
3.25490 4.95168 6.01838 -0.004137 -0.003862 0.000587
2.80727 2.99279 7.30446 0.002714 -0.001390 0.000960
6.00005 6.08889 10.70289 0.001908 -0.001153 -0.003065
16.22313 9.73601 0.90008 -0.000229 -0.005120 0.003511
2.39674 8.17059 2.62272 -0.001149 0.000612 0.000406
2.23281 8.28949 6.67315 0.002349 -0.000400 0.000269
2.89411 11.33894 13.72054 0.000026 -0.001267 -0.002357
5.79365 9.59902 11.68142 -0.003504 -0.000653 -0.003627
0.58784 8.18178 14.59710 -0.000056 0.002006 0.001267
0.82798 12.58561 2.29842 -0.001110 0.000586 -0.001819
5.85885 14.88139 14.26182 0.000081 0.005605 0.005153
2.68022 14.45631 11.90136 -0.003970 -0.003621 -0.004037
3.07089 11.87266 16.39636 -0.003765 0.001520 -0.002815
10.74209 6.07803 3.69993 -0.000192 0.005484 -0.002851
11.31543 5.45988 10.78289 0.004917 -0.000692 0.000230
8.47076 3.88218 15.09184 0.006729 -0.001151 -0.000517
11.18207 11.10230 5.67758 -0.002428 0.002676 -0.000529
5.86125 8.36446 7.51327 -0.001414 -0.002406 0.001741
6.80845 5.67811 15.49288 -0.001654 0.002191 0.001680
6.40751 11.44471 9.25458 -0.001119 -0.001832 -0.005107
9.37077 11.92692 15.66556 0.003656 -0.003681 -0.000117
16.81688 1.05830 5.21407 -0.004573 -0.000433 -0.000150
15.21188 1.41409 2.67348 0.000430 0.000862 -0.002455
14.58201 3.31246 8.03238 0.002108 0.001128 0.000680
12.34427 1.78211 6.57979 0.000075 -0.003842 -0.001708
11.93087 16.69039 9.30423 -0.000204 -0.002038 0.000233
15.90831 5.79826 14.52010 -0.001890 0.002253 -0.003232
13.37332 0.87401 14.60796 -0.001027 0.001374 -0.001558
13.57361 9.17258 13.06727 -0.002486 -0.001088 -0.000687
11.55922 11.32854 16.49063 -0.003252 -0.004978 -0.003290
15.12669 15.14756 5.87470 -0.000274 0.001030 -0.000445
12.37533 13.85870 2.05159 0.004799 0.000235 0.001987
16.66568 13.52269 13.15505 0.002088 0.003922 0.002785
2.37582 1.03870 1.51305 -0.001083 -0.000804 0.003112
1.04473 3.64453 16.09612 0.000967 0.002673 0.004220
3.51920 5.60895 4.41601 -0.000600 -0.004376 0.003567
3.93030 2.60653 8.58572 0.002187 -0.000473 0.000831
5.22457 4.92562 9.64875 0.003038 0.000644 0.004258
16.55010 8.48772 2.06682 -0.000359 -0.003113 0.004345
3.25281 9.21120 1.50796 -0.000792 -0.001124 0.003317
3.19966 8.14570 8.12260 0.003562 0.002593 0.001876
4.06353 11.90586 12.51984 0.000860 -0.001778 -0.001986
7.15253 9.31592 12.70408 0.001447 0.004190 -0.001530
17.02896 9.56450 15.36213 0.000901 -0.000605 0.003742
2.46847 12.22566 1.87292 0.001555 0.001864 0.000274
4.29040 15.46611 14.73721 -0.007571 -0.002074 -0.000861
3.55116 14.89572 10.45404 -0.002640 -0.000125 0.001212
3.66513 13.35063 17.06626 -0.000600 -0.008031 -0.000283
11.45213 5.49340 5.18032 -0.002058 0.003766 0.000894
11.78950 5.71383 12.45511 0.004105 -0.003994 -0.006076
8.90607 3.07727 16.63195 0.006594 -0.002505 0.000283
9.59564 10.83158 6.32616 -0.000012 -0.000672 0.001218
5.27400 6.95780 8.32847 0.004601 0.000094 0.000027
7.28267 7.28597 15.09239 0.000522 -0.002486 -0.000005
6.00372 12.80180 10.28005 -0.002681 0.004413 -0.003771
8.25898 12.67927 14.59016 -0.001267 0.001028 -0.005754
15.12129 0.61159 5.33711 -0.000409 -0.001494 -0.001168
16.30611 2.73965 2.37932 -0.003732 -0.003944 0.003452
15.12099 2.43053 9.42861 0.000959 0.002163 -0.001022
11.59791 3.09382 7.43465 0.001956 0.002789 -0.001959
12.11733 0.44924 10.77652 0.001897 -0.002017 -0.003136
14.34575 5.93601 13.76315 -0.002670 0.001484 -0.000690
13.17277 16.45729 15.35154 -0.002984 -0.000665 -0.003107
15.01470 8.98523 12.08435 -0.002606 -0.002481 -0.000584
10.78271 12.34558 0.53547 -0.004037 -0.001413 0.000164
16.44459 14.52032 4.85847 0.000387 -0.002572 0.000707
13.68509 14.81732 1.46160 -0.004251 -0.003573 0.002167
0.17996 14.70398 14.28989 -0.001541 0.000276 0.001474
6.48541 4.17909 7.20129 -0.001406 0.003298 0.003838
7.37211 3.22614 6.01545 0.000617 -0.000761 -0.002283
7.48846 4.98814 5.98793 -0.003714 0.000522 -0.000484
3.57733 3.11891 15.10961 0.000486 -0.004601 -0.001415
2.48857 2.01532 14.22338 0.002746 0.000828 0.003673
3.53245 1.38901 15.52209 0.003887 -0.001238 0.001023
3.33212 7.04161 16.29561 -0.005472 0.000262 -0.002080
2.49987 6.44249 14.82691 0.000285 0.004319 -0.000999
3.54684 5.35901 15.78479 -0.005345 -0.000521 0.003029
5.14529 8.90126 16.18580 0.001062 0.000695 0.000232
4.89961 10.65022 16.36712 -0.006497 -0.001175 -0.003066
3.60992 9.62427 15.68297 -0.002136 0.002876 0.000567
0.35583 16.21046 6.39825 0.001015 0.004052 0.003399
2.03677 16.65457 6.74937 -0.001283 -0.002007 0.002290
1.66604 15.29037 5.66622 0.002590 0.000809 0.003398
6.21901 7.40174 3.55386 -0.000556 0.000108 -0.000065
7.07063 6.71849 4.94907 0.000867 -0.001454 -0.001341
7.97393 7.38942 3.58158 0.001613 -0.001158 -0.002512
6.94707 9.66453 16.14897 0.000576 0.001731 0.002211
7.74971 10.48742 14.78002 -0.002730 -0.000916 -0.003337
8.61064 10.18134 16.28151 -0.001495 0.000526 -0.000072
7.20008 14.77411 1.21140 0.004881 0.000817 -0.000010
6.69048 16.48044 0.99413 -0.001107 0.000230 -0.000035
8.42175 16.09726 1.32240 -0.002099 -0.003616 0.000177
16.15014 15.88151 7.67781 0.003462 -0.000787 -0.001880
15.64458 16.65504 9.16783 -0.001363 -0.000810 0.001744
14.48368 16.45452 7.83958 -0.003329 -0.002572 0.001421
12.23483 4.37585 2.49454 0.006309 -0.001997 -0.000299
13.62947 5.50036 2.38331 -0.000177 -0.005702 0.000542
12.64487 5.13940 0.93821 -0.000918 0.000927 -0.000144
16.93315 15.68777 16.79056 -0.000198 -0.002446 -0.003721
15.26369 15.05796 16.85396 0.000487 -0.000198 0.001169
15.70995 16.46817 0.64453 -0.001490 -0.000802 0.000828
14.27285 2.00662 12.57502 -0.000415 -0.002634 -0.002123
13.44801 3.05865 13.75036 -0.003675 -0.000529 -0.000370
12.49690 1.87760 12.82598 -0.001619 0.001228 -0.002009
0.92618 7.54141 4.64552 -0.003014 -0.001277 -0.000877
1.37963 6.08054 3.73585 0.001308 0.004586 0.003142
16.93074 6.77967 3.48868 0.004172 0.004213 0.004791
14.55753 9.87198 4.13157 -0.003164 0.000349 -0.000355
15.34536 8.32900 4.53503 -0.002491 -0.006700 -0.001578
14.59643 9.30188 5.81417 -0.003440 -0.000348 0.000716
11.33019 14.34918 10.25333 -0.000664 -0.007531 0.001357
10.36606 12.88695 10.09608 0.005283 0.001063 0.000840
10.41722 13.72993 11.63975 0.001346 0.001974 -0.002514
15.66717 13.88164 2.26674 -0.003936 0.000921 -0.000393
16.01386 12.27365 2.93462 -0.000533 -0.000186 -0.003315
14.56416 12.51526 1.95171 0.001287 0.004387 -0.001758
13.37712 14.38508 12.71167 0.002858 -0.003075 0.001285
12.99556 16.09687 12.96625 0.001351 0.006489 0.000038
11.76173 15.00204 12.34563 -0.000221 0.009453 -0.000437
3.44285 11.64213 6.29798 -0.003231 0.001102 -0.002061
5.21555 11.59641 6.11490 -0.001590 0.001763 -0.000444
4.47482 11.44777 7.72923 -0.001524 -0.001259 0.000453
9.15651 8.04291 9.42092 0.005151 0.001323 0.004354
8.07455 9.17484 8.58129 -0.001854 0.004288 0.001551
7.47501 8.20492 9.94826 -0.000322 0.002933 0.000203
13.31778 16.40982 4.03600 0.002630 -0.002038 -0.005353
14.19561 16.99282 2.61083 -0.000478 -0.004256 -0.001653
12.98670 0.87152 3.38090 0.000066 0.000559 0.001389
13.67629 3.91499 6.20306 -0.001179 -0.002920 0.003465
13.67702 4.71955 4.63473 -0.004028 -0.002140 -0.001370
12.89027 3.13107 4.80659 -0.003652 -0.000724 0.001206
15.81001 6.64494 7.02244 -0.001973 -0.003078 0.001144
10.99031 6.30512 8.14971 -0.003900 0.001602 0.001261
0.65781 9.22335 8.94989 -0.002704 -0.004656 0.000030
16.09183 11.82459 11.10946 0.002033 0.000976 0.007331
10.10223 9.15096 13.40943 0.000158 0.002232 0.001102
9.11327 6.41560 16.41697 -0.000625 0.006422 0.012495
15.00926 6.88520 0.63710 -0.009728 0.002087 0.005684
10.65436 7.68414 15.43770 -0.006952 0.003217 0.000955
12.03064 7.05693 14.47944 0.001859 -0.003976 -0.004598
10.87209 5.92052 15.20528 -0.001077 -0.000373 0.001192
-----------------------------------------------------------------------------------
total drift: 0.078574 -0.003179 0.080603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3354427902 eV
energy without entropy= -2279.3591439309 energy(sigma->0) = -2279.34334317
d Force = 0.6089775E-03[ 0.277E-03, 0.941E-03] d Energy = 0.6309418E-03-0.220E-04
d Force = 0.1228500E+00[ 0.122E+00, 0.123E+00] d Ewald = 0.1228501E+00-0.183E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000631 1 .order -0.000609 -0.000941 -0.000277
(g-gl).g = 0.161E-02 g.g = 0.177E-02 gl.gl = 0.199E-02
g(Force) = 0.177E-02 g(Stress)= 0.000E+00 ortho = 0.161E-03
gamma = 0.80846
trial = 0.49472
opt step = 0.70170 (harmonic = 0.70170) maximal distance =0.00137934
next E = -2279.335479 (d E = -0.00067)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 7.8 %
volume of typ 2: 2.2 %
volume of typ 3: 2.8 %
volume of typ 4: 0.4 %