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 1.47 137 1.67 71 1.95 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.69 73 1.93
3 0.984 0.275 0.040- 217 1.48 229 1.61 138 1.65 71 1.88
4 0.311 0.240 0.295- 130 1.67 129 1.67 107 1.84 72 1.87
5 0.099 0.106 0.525- 131 1.64 132 1.65 134 1.66 73 1.92
6 0.281 0.105 0.785- 165 1.63 153 1.64 133 1.64 108 1.84
7 0.096 0.272 0.619- 134 1.65 136 1.65 142 1.65 194 1.68
8 0.270 0.269 0.699- 133 1.65 135 1.65 136 1.69 74 1.89
9 0.018 0.460 0.992- 221 1.47 138 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 1.92 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 1.67 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 1.94 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.77 85 1.93 82 1.94
17 0.262 0.803 0.411- 150 1.68 145 1.70 184 1.70 124 1.85
18 0.099 0.926 0.128- 236 1.48 146 1.68 149 1.78 70 1.97
19 0.241 0.932 0.271- 147 1.64 145 1.65 149 1.68 148 1.69
20 0.086 0.851 0.465- 152 1.64 151 1.68 150 1.69 111 1.86
21 0.258 0.759 0.862- 189 1.65 79 1.96 83 1.99 85 2.01
22 0.094 0.944 0.625- 132 1.66 213 1.66 152 1.67 84 1.86
23 0.271 0.925 0.722- 153 1.66 154 1.67 84 1.88 83 1.95
24 0.403 0.123 0.915- 224 1.50 223 1.50 165 1.65 88 1.85
25 0.582 0.093 0.381- 158 1.65 156 1.68 180 1.71 97 1.93
26 0.412 0.305 0.172- 130 1.67 166 1.67 157 1.68 112 1.84
27 0.568 0.237 0.250- 225 1.49 157 1.65 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.65 158 1.67 159 1.67
29 0.576 0.119 0.852- 161 1.65 187 1.67 196 1.72 88 1.85
30 0.439 0.253 0.583- 164 1.64 162 1.68 172 1.69 74 1.92
31 0.572 0.255 0.725- 163 1.57 161 1.75 164 1.75 87 1.94
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 1.66 168 1.69 170 1.70
35 0.568 0.593 0.227- 170 1.65 167 1.68 169 1.68 89 2.16
36 0.446 0.400 0.461- 171 1.67 172 1.67 125 1.85 90 1.93
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 1.64 173 1.64 176 1.64 175 1.66
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 1.72 209 1.75 89 2.06
41 0.415 0.931 0.194- 148 1.57 182 1.58 114 1.81
42 0.583 0.932 0.274- 180 1.64 179 1.65 181 1.67 182 1.70
43 0.436 0.796 0.503- 186 1.65 184 1.72 183 1.73 92 1.94
44 0.597 0.804 0.861- 185 1.66 216 1.68 174 1.69 93 1.84
45 0.429 0.941 0.618- 154 1.63 188 1.65 160 1.65 186 1.65
46 0.559 0.962 0.759- 228 1.47 185 1.65 187 1.65 188 1.65
47 0.720 0.067 0.975- 196 1.65 190 1.68 191 1.71 100 1.87
48 0.931 0.077 0.439- 131 1.67 96 1.86 115 1.86 94 1.92
49 0.820 0.190 0.087- 191 1.62 116 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.86 94 1.88 95 1.97
51 0.753 0.105 0.523- 193 1.67 96 1.91 98 1.93 97 1.99
52 0.901 0.009 0.908- 212 1.69 137 1.69 117 1.86 100 1.88
53 0.760 0.225 0.667- 193 1.67 195 1.73 118 1.87 87 1.87
54 0.927 0.292 0.715- 230 1.49 195 1.67 194 1.70 99 1.99
55 0.774 0.468 0.989- 207 1.64 198 1.64 197 1.65 206 1.65
56 0.991 0.322 0.325- 201 1.64 192 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.48 198 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.66 200 1.66 120 1.85
59 0.892 0.476 0.839- 206 1.68 81 1.90 102 1.91 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.89
61 0.871 0.657 0.755- 204 1.66 203 1.66 205 1.67 102 1.89
62 0.736 0.791 0.981- 216 1.66 215 1.72 103 1.93 105 1.93
63 0.935 0.762 0.397- 199 1.65 151 1.67 208 1.68 104 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.73 126 1.86 105 1.90
65 0.837 0.782 0.251- 235 1.49 237 1.49 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.66 211 1.68 209 1.73
67 0.913 0.775 0.891- 203 1.67 215 1.71 155 1.73 106 1.96
68 0.795 0.920 0.623- 214 1.70 211 1.72 123 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 1.99
71 0.053 0.199 0.001- 239 1.10 274 1.11 3 1.88 1 1.95
72 0.235 0.317 0.314- 240 1.10 275 1.10 4 1.87 10 1.89
73 0.188 0.125 0.459- 276 1.11 241 1.11 5 1.92 2 1.93
74 0.339 0.293 0.617- 277 1.11 242 1.11 8 1.89 30 1.92
75 0.994 0.531 0.073- 243 1.10 278 1.10 9 1.91 11 1.94
76 0.162 0.537 0.146- 244 1.11 279 1.11 12 1.92 11 1.92
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- 222 1.09 373 1.10 220 1.10 144 1.43
79 0.233 0.674 0.791- 246 1.10 281 1.10 15 1.94 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.11 37 1.94 15 1.97
81 0.989 0.496 0.891- 248 1.10 283 1.11 9 1.90 59 1.90
82 0.085 0.701 0.091- 249 1.10 284 1.11 16 1.94 11 1.94
83 0.281 0.864 0.816- 250 1.10 285 1.11 23 1.95 21 1.99
84 0.184 0.894 0.663- 286 1.10 251 1.11 22 1.86 23 1.88
85 0.178 0.757 0.947- 287 1.11 252 1.11 16 1.93 21 2.01
86 0.612 0.336 0.275- 288 1.10 253 1.11 27 1.91 33 1.91
87 0.672 0.289 0.684- 289 1.10 254 1.11 53 1.87 31 1.94
88 0.500 0.170 0.909- 290 1.10 255 1.11 24 1.85 29 1.85
89 0.592 0.668 0.325- 256 1.10 291 1.11 40 2.06 35 2.16
90 0.340 0.424 0.432- 292 1.11 257 1.11 36 1.93 10 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- 294 1.11 259 1.11 43 1.94 37 1.96
93 0.514 0.751 0.907- 260 1.10 295 1.11 44 1.84 39 2.06
94 0.924 0.084 0.327- 261 1.10 296 1.10 50 1.88 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 1.86 51 1.91
97 0.680 0.117 0.433- 264 1.11 299 1.11 25 1.93 51 1.99
98 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.93 51 1.93
99 0.898 0.370 0.797- 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 1.87 52 1.88
101 0.686 0.408 0.449- 233 1.10 234 1.10 372 1.10 202 1.43
102 0.857 0.548 0.762- 268 1.10 303 1.10 61 1.89 59 1.91
103 0.688 0.696 0.015- 304 1.11 269 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 1.10 63 1.85 65 1.89
105 0.737 0.854 0.075- 306 1.10 271 1.10 64 1.90 62 1.93
106 0.957 0.839 0.807- 307 1.10 272 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 309 1.09 308 1.10 4 1.84
108 0.203 0.123 0.857- 312 1.09 313 1.10 311 1.10 6 1.84
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 1.09 319 1.10 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.09 322 1.10 20 1.86
112 0.414 0.398 0.225- 323 1.09 324 1.09 325 1.09 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
114 0.433 0.924 0.090- 331 1.09 330 1.10 329 1.13 41 1.81
115 0.908 0.975 0.471- 332 1.09 334 1.09 333 1.10 48 1.86
116 0.763 0.277 0.108- 336 1.09 335 1.10 337 1.10 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.09 340 1.10 52 1.86
118 0.779 0.152 0.745- 343 1.09 341 1.10 342 1.10 53 1.87
119 0.033 0.384 0.247- 346 1.10 345 1.10 344 1.10 56 1.86
120 0.886 0.548 0.285- 348 1.10 347 1.10 349 1.10 58 1.85
121 0.645 0.786 0.629- 350 1.09 352 1.09 351 1.10 60 1.89
122 0.889 0.759 0.158- 355 1.09 354 1.10 353 1.10 65 1.87
123 0.750 0.890 0.717- 358 1.08 356 1.10 357 1.10 68 1.87
124 0.258 0.697 0.394- 359 1.09 360 1.09 361 1.10 17 1.85
125 0.475 0.479 0.528- 362 1.10 364 1.10 363 1.10 36 1.85
126 0.773 0.993 0.181- 366 1.09 365 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 1.86
128 0.666 0.403 0.896- 380 1.10 378 1.10 379 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.65 4 1.67
130 0.337 0.249 0.201- 26 1.67 4 1.67
131 0.021 0.099 0.469- 5 1.64 48 1.67
132 0.106 0.030 0.585- 5 1.65 22 1.66
133 0.279 0.176 0.720- 6 1.64 8 1.65
134 0.090 0.183 0.583- 7 1.65 5 1.66
135 0.291 0.328 0.773- 8 1.65 14 1.69
136 0.175 0.280 0.674- 7 1.65 8 1.69
137 0.953 0.081 0.951- 1 1.67 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 1.66
141 0.056 0.312 0.396- 56 1.66 13 1.66
142 0.109 0.332 0.544- 13 1.64 7 1.65
143 0.280 0.483 0.792- 14 1.68 15 1.73
144 0.006 0.429 0.478- 78 1.43 13 1.67
145 0.250 0.855 0.328- 19 1.65 17 1.70
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 1.57 19 1.69
149 0.176 0.928 0.197- 19 1.68 18 1.78
150 0.181 0.822 0.464- 17 1.68 20 1.69
151 0.014 0.786 0.449- 63 1.67 20 1.68
152 0.066 0.885 0.552- 20 1.64 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.63 23 1.67
155 0.993 0.768 0.953- 16 1.73 67 1.73
156 0.564 0.168 0.321- 25 1.68 27 1.70
157 0.490 0.250 0.195- 27 1.65 26 1.68
158 0.504 0.078 0.437- 25 1.65 28 1.67
159 0.347 0.072 0.433- 2 1.67 28 1.67
160 0.423 0.018 0.560- 28 1.65 45 1.65
161 0.594 0.167 0.772- 29 1.65 31 1.75
162 0.421 0.169 0.535- 28 1.63 30 1.68
163 0.536 0.314 0.785- 31 1.57
164 0.510 0.240 0.645- 30 1.64 31 1.75
165 0.367 0.105 0.828- 6 1.63 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 1.68 57 1.69
170 0.483 0.589 0.180- 35 1.65 34 1.70
171 0.505 0.407 0.384- 33 1.65 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 1.64 44 1.69
175 0.662 0.639 0.680- 60 1.66 38 1.66
176 0.514 0.692 0.715- 38 1.64 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 1.70
183 0.515 0.780 0.442- 40 1.72 43 1.73
184 0.352 0.818 0.452- 17 1.70 43 1.72
185 0.571 0.880 0.807- 46 1.65 44 1.66
186 0.457 0.870 0.559- 43 1.65 45 1.65
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.65 46 1.65
189 0.339 0.738 0.912- 21 1.65 39 1.75
190 0.679 0.011 0.044- 47 1.68 64 1.68
191 0.772 0.133 0.029- 49 1.62 47 1.71
192 0.969 0.238 0.284- 56 1.65 50 1.66
193 0.737 0.177 0.585- 51 1.67 53 1.67
194 0.012 0.298 0.664- 7 1.68 54 1.70
195 0.847 0.276 0.661- 54 1.67 53 1.73
196 0.652 0.105 0.917- 47 1.65 29 1.72
197 0.833 0.435 0.057- 377 0.97 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 1.64
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- 61 1.67 60 1.68
206 0.824 0.487 0.910- 55 1.65 59 1.68
207 0.712 0.399 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.66 63 1.68
209 0.685 0.778 0.437- 66 1.73 40 1.75
210 0.757 0.699 0.557- 66 1.66 60 1.67
211 0.789 0.852 0.550- 66 1.68 68 1.72
212 0.927 0.996 0.814- 52 1.69 69 1.69
213 0.029 0.947 0.698- 22 1.66 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 1.47
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 1.47
222 0.940 0.511 0.535- 78 1.09
223 0.408 0.047 0.959- 24 1.50
224 0.347 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.49
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.025- 39 1.52
228 0.630 0.983 0.715- 46 1.47
229 0.897 0.241 0.027- 3 1.61
230 0.940 0.222 0.765- 54 1.49
231 0.036 0.557 0.351- 58 1.49
232 0.778 0.628 0.138- 57 1.48
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.426- 101 1.10
235 0.768 0.834 0.240- 65 1.49
236 0.033 0.906 0.181- 18 1.48
237 0.805 0.709 0.286- 65 1.49
238 0.053 0.059 0.143- 70 1.11
239 0.109 0.212 0.029- 71 1.10
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.570 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.11
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.10
247 0.339 0.561 0.681- 80 1.11
248 0.035 0.477 0.851- 81 1.10
249 0.050 0.734 0.134- 82 1.10
250 0.344 0.868 0.832- 83 1.10
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 1.10
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.10
261 0.981 0.064 0.304- 94 1.10
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 1.10
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 1.10
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.10
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 1.10
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.10
307 0.013 0.857 0.833- 106 1.10
308 0.379 0.245 0.420- 107 1.10
309 0.431 0.189 0.351- 107 1.09
310 0.437 0.292 0.349- 107 1.09
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.09
313 0.206 0.082 0.905- 108 1.10
314 0.195 0.411 0.950- 109 1.10
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.920- 109 1.10
317 0.301 0.520 0.944- 110 1.09
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.914- 110 1.10
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.09
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.09
324 0.413 0.393 0.289- 112 1.09
325 0.466 0.432 0.209- 112 1.09
326 0.407 0.565 0.942- 113 1.09
327 0.453 0.613 0.862- 113 1.10
328 0.504 0.595 0.949- 113 1.10
329 0.422 0.863 0.071- 114 1.13
330 0.392 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.09
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 1.09
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 1.09
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 1.09
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.853 0.545 0.339- 120 1.10
350 0.663 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.10
352 0.609 0.802 0.679- 121 1.09
353 0.915 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.09
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.877 0.720- 123 1.08
359 0.203 0.680 0.367- 124 1.09
360 0.306 0.677 0.357- 124 1.09
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 1.09
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 0.97
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 simple tetragonal cell.
ALAT = 17.1500000000
C/A-ratio = 0.9950000000
Lattice vectors:
A1 = ( 0.0000000000, 17.1500000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.1500000000)
A3 = ( 17.0642500000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5018.9799
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 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)
0.058602048 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058602048 0.058309038 0.058309038
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 796
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1351 max aug-charges IRDMAX= 4147
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.37, 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. 27.83 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= -0.665E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.21 89.13
Fermi-wavevector in a.u.,A,eV,Ry = 1.017213 1.922254 14.078248 1.034722
Thomas-Fermi vector in A = 2.150601
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 194
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.03992205 0.08624106 0.99523277
0.26306095 0.08594196 0.38439244
0.98391862 0.27535490 0.04009863
0.31116068 0.24034395 0.29476515
0.09912335 0.10568773 0.52508764
0.28108884 0.10478023 0.78470767
0.09558281 0.27207899 0.61877333
0.26975611 0.26914841 0.69927613
0.01771466 0.45967612 0.99160118
0.25343630 0.41569476 0.35860554
0.06787181 0.59664997 0.13007265
0.24540887 0.55322327 0.21931975
0.08628582 0.37567007 0.46280218
0.28897336 0.39868235 0.84116914
0.29645554 0.58182970 0.80816810
0.08064152 0.77267143 0.00295705
0.26194362 0.80336184 0.41135010
0.09856156 0.92608539 0.12801380
0.24110207 0.93200028 0.27124063
0.08604611 0.85093745 0.46523561
0.25847600 0.75942313 0.86225318
0.09384814 0.94366350 0.62537096
0.27100768 0.92509498 0.72160588
0.40280662 0.12265113 0.91516530
0.58209106 0.09300866 0.38142599
0.41167081 0.30508480 0.17173988
0.56827653 0.23661530 0.24960733
0.42394875 0.08479851 0.49169771
0.57614816 0.11880692 0.85246610
0.43859694 0.25281437 0.58286579
0.57182178 0.25490689 0.72519325
0.42119545 0.40804819 0.01920478
0.58220161 0.42843880 0.33000272
0.40740725 0.57638136 0.11761608
0.56796685 0.59293917 0.22672605
0.44603936 0.39958837 0.46070535
0.44552937 0.65159955 0.65996185
0.59891945 0.66314917 0.75008986
0.41910759 0.71081775 0.96831595
0.59743538 0.77238511 0.38418778
0.41512429 0.93103848 0.19439608
0.58265840 0.93197218 0.27402655
0.43570420 0.79556759 0.50253209
0.59654851 0.80394702 0.86148369
0.42908204 0.94111446 0.61833474
0.55902456 0.96224753 0.75888976
0.71952540 0.06711840 0.97485687
0.93115906 0.07662073 0.43902240
0.82043357 0.18967055 0.08687602
0.89707636 0.17446806 0.27149961
0.75311113 0.10479396 0.52261361
0.90141059 0.00873206 0.90822073
0.75966651 0.22534700 0.66672888
0.92719274 0.29249763 0.71533383
0.77353310 0.46781552 0.98924000
0.99115325 0.32176265 0.32536635
0.70758521 0.61546116 0.08973768
0.97949943 0.60102468 0.30106866
0.89187312 0.47639895 0.83928877
0.72082765 0.70794856 0.64709069
0.87050413 0.65709321 0.75462988
0.73641501 0.79142984 0.98134324
0.93508048 0.76246680 0.39653755
0.69700645 0.94812983 0.11762263
0.83730768 0.78233936 0.25132969
0.76835013 0.77299808 0.49505728
0.91334934 0.77451430 0.89075639
0.79545721 0.91967768 0.62279963
0.94384640 0.93003564 0.74271821
0.07995054 0.03305615 0.09057894
0.05278385 0.19913580 0.00099778
0.23540213 0.31655832 0.31358731
0.18808080 0.12495176 0.45906671
0.33947005 0.29270056 0.61725506
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position of ions in cartesian coordinates (Angst):
0.68123984 1.47903418 17.06824201
4.48893782 1.47390461 6.59233035
16.78983331 4.72233654 0.68769150
5.30972363 4.12189874 5.05522232
1.69146563 1.81254457 9.00525303
4.79657024 1.79698094 13.45773654
1.63104897 4.66615468 10.61196261
4.60318570 4.61589523 11.99258563
0.30228739 7.88344546 17.00596024
4.32470038 7.12916513 6.15008501
1.15818153 10.23254699 2.23074595
4.18771831 9.48777908 3.76133371
1.47240280 6.44274170 7.93705739
4.93111366 6.83740230 14.42605075
5.05879145 9.97837936 13.86008292
1.37608706 13.25131502 0.05071341
4.46987142 13.77765556 7.05465421
1.68187910 15.88236444 2.19543667
4.11422600 15.98380480 4.65177680
1.46831233 14.59357727 7.97879071
4.41069908 13.02410668 14.78764204
1.60144812 16.18382902 10.72511196
4.62454280 15.86537891 12.37554084
6.87359287 2.10346688 15.69508489
9.93294737 1.59509852 6.54145573
7.02485362 5.23220432 2.94533894
9.69721278 4.05795239 4.28076571
7.23436746 1.45429445 8.43261573
9.83153624 2.03753868 14.61979362
7.48432783 4.33576645 9.99614830
9.75770981 4.37165316 12.43706424
7.18738446 6.99802646 0.32936198
9.93483382 7.34772542 5.65954665
6.95209917 9.88494032 2.01711577
9.69192832 10.16890677 3.88835176
7.61132715 6.85294055 7.90109675
7.60262455 11.17493228 11.31834573
10.22011122 11.37300827 12.86404110
7.15175669 12.19052441 16.60661854
10.19478668 13.24640464 6.58882043
7.08378467 15.96730993 3.33389277
9.94262860 15.98332289 4.69955533
7.43496539 13.64398417 8.61842534
10.17965291 13.78769139 14.77444528
7.32196320 16.14011299 10.60444079
9.53933485 16.50254514 13.01495938
12.27816131 1.15108056 16.71879532
15.88953099 1.31404552 7.52923416
14.00008355 3.25284993 1.48992374
15.30793528 2.99212723 4.65621831
12.85127660 1.79721641 8.96282341
15.38189566 0.14975483 15.57598552
12.96313924 3.86470105 11.43440029
15.82184871 5.01633435 12.26797518
13.19976220 8.02303617 16.96546600
16.91328685 5.51822945 5.58003290
12.07441092 10.55515889 1.53900121
16.71442315 10.30757326 5.16332752
15.21914589 8.17024199 14.39380241
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14.85450010 11.26914855 12.94190244
12.56636983 13.57302176 16.83003657
15.95644708 13.07630562 6.80061898
11.89389231 16.26042658 2.01722810
14.28802758 13.41712002 4.31030418
13.11131871 13.25691707 8.49023235
15.58562148 13.28292024 15.27647209
13.57388070 15.77247221 10.68101365
16.10603093 15.95011123 12.73761730
1.36429600 0.56691297 1.55342882
0.90071681 3.41517897 0.01711193
4.01696080 5.42897519 5.37802237
3.20945779 2.14292268 7.87299408
5.79280180 5.01981460 10.58592428
16.96595361 9.11517561 1.25780072
2.76890186 9.21446931 2.49864850
2.81799383 7.56509927 7.26796677
17.06011397 8.38947953 9.18121185
3.97546839 11.55773675 13.55770338
6.41985702 10.12582322 12.44551936
16.86834712 8.50476235 15.28121389
1.44565271 12.03010503 1.55355642
4.79761235 14.80913202 14.00032035
3.13193320 15.33705086 11.37019155
3.03446834 12.98133458 16.24699625
10.43589532 5.76140753 4.72093950
11.47068970 4.95578971 11.72994127
8.52780740 2.91929101 15.59716594
10.10951202 11.46228945 5.56887648
5.79452051 7.27499296 7.40025501
6.47629498 6.74928097 15.63865574
6.86630080 12.26492849 9.86550063
8.77924298 12.88358455 15.55061673
15.77327584 1.44046263 5.61640445
15.22084515 2.54467447 2.73969912
14.60261283 2.32189734 8.42551117
11.60135783 2.01431020 7.42472566
12.65266375 0.12836706 9.91268405
15.33163837 6.33730607 13.67401673
13.51675744 0.37034928 15.54825088
11.70863258 6.99218483 7.69346650
14.61578216 9.40056173 13.06355065
11.73598435 11.93672516 0.26418220
15.52053006 14.27284225 5.45524676
12.58447859 14.64717616 1.28265416
16.32384874 14.38500497 13.83335893
6.78022360 4.16666813 6.15353833
3.46504442 2.11664545 14.69306973
3.42547823 6.40086226 15.41916883
4.70648363 9.80287877 15.72463057
1.38549441 15.81616853 6.58198684
7.06483123 6.82688712 3.86131650
7.61993265 10.48283546 15.86969488
7.38416939 15.85006927 1.55095065
15.49926579 16.72442001 8.07397081
13.01513435 4.74998954 1.85875970
15.83476584 16.00041355 16.82852908
13.29054179 2.60181312 12.77027828
0.55992224 6.59077638 4.24034179
15.12534985 9.39753544 4.88090612
11.00338180 13.47401412 10.78120927
15.16472731 13.02048717 2.70545812
12.79259213 15.26843697 12.30071779
4.40448241 11.95791313 6.75071454
8.10525408 8.20761647 9.06303429
13.19357505 17.02451808 3.11091859
13.69106585 3.77667593 5.12464844
11.35711056 6.90383540 15.36147967
4.65091867 2.62531205 5.41758639
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0.36238955 1.70342015 8.04633753
1.81155631 0.52036016 10.02818175
4.75706462 3.01548896 12.35655768
1.52730618 3.14348816 9.99179563
4.96321032 5.61764714 13.25808344
2.97792868 4.80985727 11.55269705
16.25437336 1.39538214 16.31364612
16.74040245 6.26409049 0.10094610
4.30827860 8.26972914 4.90518263
5.61006262 9.69138560 2.97708805
0.96097221 5.35353491 6.79711541
1.86795485 5.69000745 9.33538041
4.77577796 8.28960445 13.59064304
0.09933851 7.35252982 8.19893103
4.27292182 14.66014619 5.62028498
1.65497287 14.75182478 0.95484752
4.07252711 0.13831732 5.64779993
5.60516826 16.06042191 3.85153842
3.00720838 15.91023285 3.38467701
3.08483092 14.09675394 7.95894044
0.24599720 13.47517758 7.69798193
1.12666745 15.18497512 9.47524672
4.56268217 0.32372683 12.77262182
5.90843189 15.72489571 11.31264781
16.94108144 13.16279444 16.34813854
9.62486121 2.88701436 5.50513988
8.35572366 4.29161789 3.34275658
8.60518081 1.34453719 7.49285747
5.91385525 1.23608591 7.42777030
7.21792673 0.30523244 9.61132442
10.14096382 2.86527931 13.23155394
7.18855762 2.90282032 9.17955585
9.13896676 5.38601067 13.46478536
8.70855484 4.10843050 11.06080726
6.25591343 1.79542750 14.19410575
6.84506553 5.67996115 1.34918450
9.79937525 8.69284331 4.68064214
7.00038468 8.42312938 1.17132802
10.86617721 10.33794420 2.69521631
8.24778255 10.09919510 3.09524623
8.62379876 6.97906165 6.58503971
7.84088824 5.44007364 8.76717415
10.08932552 10.05231712 13.82929403
10.81763863 12.62624760 13.72855922
11.28855886 10.95593193 11.66060691
8.77864608 11.87466515 12.25579303
8.80897846 6.92581313 0.05774525
6.84325741 11.19549479 1.08643398
10.23513527 14.61616450 5.57362069
10.15279532 0.20776831 5.57404618
10.64508460 16.02928352 3.18661440
8.27788696 15.92897094 4.36816177
8.79645638 13.37492588 7.58845534
5.99887617 14.02833230 7.74534543
9.74781698 15.09414409 13.84050379
7.79728396 14.92776697 9.58499591
9.31409187 0.52591813 14.14681754
8.37870562 16.36834519 11.84445233
5.77842995 12.65940078 15.63585377
11.59123054 0.18776437 0.75790703
13.17114904 2.28448187 0.49217121
16.53491970 4.08166656 4.87202671
12.57935624 3.04097695 10.03627124
0.21145524 5.10898877 11.38986637
14.45884362 4.72987979 11.34362843
11.13143415 1.80143394 15.72832777
14.21674184 7.45470403 0.97769046
12.40583312 9.25901454 0.54385943
16.36478946 11.67889790 6.02846613
0.42320722 10.55925963 3.71552298
15.53696993 6.13420548 6.23573245
11.17272708 7.79959722 6.64868850
15.21350428 11.88721431 14.44565663
16.20136173 11.55521244 12.01689747
13.60274027 12.04593979 12.14777735
14.06225919 8.35495144 15.60070656
12.14992279 6.83453396 16.55621349
14.51927905 12.94168549 7.66189301
11.68871655 13.34005581 7.50204695
12.91316539 11.98998946 9.54902259
13.46599300 14.60823006 9.42614438
15.81132758 17.08548290 13.95536643
0.48964568 16.23835110 11.96245462
15.09411016 16.00610632 11.39952405
14.14414353 13.51953674 16.15586372
11.51130944 14.18800772 15.70876048
16.84462832 4.80335554 2.16632111
1.63935431 0.97661875 16.06761256
3.92328830 10.74132849 4.49670702
0.21961519 8.00274463 10.18808681
1.75099819 7.63255571 17.04376827
16.03323928 8.76729678 9.16711473
6.96079340 0.80630776 16.44528283
5.91416855 2.96911039 16.45062969
10.67092089 3.42748667 3.34388745
8.31996330 10.11087991 10.58204443
7.02082612 13.36035798 0.42136024
10.74717847 16.86233276 12.26693898
15.30648140 4.12895477 0.47083713
16.04611681 3.80776356 13.11364786
0.60793609 9.55195730 6.01666076
13.28290520 10.76206284 2.37015007
12.10046428 7.65905589 8.47478620
12.53600980 6.37306005 7.31422307
13.10638355 14.29969984 4.11948865
0.55963334 15.53654618 3.10226350
13.74431433 12.16635886 4.91275607
0.91167684 1.01446795 2.45917023
1.86338590 3.64345542 0.50392925
3.25263615 4.96541463 6.01884172
2.79545980 3.00104729 7.30611952
5.97879888 6.10359513 10.70559509
16.16449135 9.78095747 0.90026490
2.41136828 8.17583375 2.62302321
2.23842040 8.29548518 6.67367022
2.90726102 11.35226980 13.72156134
5.79091347 9.61604925 11.68187376
0.60561996 8.18017956 14.59688653
0.85386760 12.59037975 2.29792318
5.86617637 14.88742382 14.26097205
2.70908603 14.46586722 11.90427068
3.09149792 11.88209230 16.39578467
10.70231195 6.10182748 3.69968169
11.26667959 5.49020172 10.78448080
8.42981612 3.90472212 15.09263112
11.15485398 11.12527497 5.67681515
5.84675964 8.37970592 7.51116749
6.79347570 5.69498609 15.49467926
6.40665765 11.46275044 9.25449055
9.35566413 11.94816164 15.66530632
16.73909532 1.09363475 5.21557019
15.14630560 1.45032971 2.67566788
14.51091245 3.34882974 8.03417921
12.28733880 1.81193386 6.57996845
11.91456753 16.72510549 9.30318797
15.84521428 5.83475722 14.51893018
13.30484249 0.90821547 14.60848696
13.52998445 9.21383836 13.06643751
11.53381224 11.36020819 16.49224588
15.08467090 15.18836619 5.87337576
12.35003286 13.89049724 2.05195737
16.61821661 13.56188832 13.15511913
2.36531511 1.04042207 1.51315496
1.04876778 3.64542938 16.09483322
3.51402786 5.62337078 4.41661498
3.91322927 2.61331992 8.58627698
5.21040765 4.94069977 9.64908752
16.49079718 8.53352067 2.06710442
3.26000210 9.21671699 1.50667089
3.19936616 8.15059341 8.12362915
4.07005741 11.91692549 12.51941442
7.14351398 9.32905669 12.70319674
16.96202900 9.60504101 15.35953983
2.48528617 12.22457419 1.87360269
4.30835778 15.47854848 14.73666606
3.57429914 14.90340711 10.45571582
3.67838918 13.36068743 17.06651929
11.40886558 5.51658185 5.17952432
11.73861020 5.74372125 12.45635850
8.86521165 3.09820667 16.63114150
9.57589603 10.85888711 6.32655662
5.26722717 6.97275062 8.32823019
7.26153630 7.30312376 15.09221866
6.00383470 12.82014979 10.27916600
8.24985842 12.70087634 14.58985246
15.05079153 0.65340179 5.33728117
16.23299117 2.77653835 2.37762009
15.04911173 2.46655931 9.42889936
11.54132853 3.12204654 7.43427615
12.05676358 0.48387284 10.77532391
14.28935484 5.97689488 13.76572773
13.15437949 16.49173241 15.35302403
14.96483396 9.02258259 12.08608794
10.75981113 12.37963866 0.53327771
16.39616516 14.55733057 4.85905531
13.65270200 14.84583542 1.45847270
0.21446895 14.69928232 14.29067277
6.46282838 4.19559521 7.20117593
7.34848531 3.24166573 6.01687239
7.46034045 5.00416008 5.98692540
3.56229119 3.12925040 15.11065303
2.48080425 2.02512036 14.22212662
3.51957938 1.39832388 15.52110209
3.33192740 7.04944319 16.29656386
2.50418176 6.45078196 14.82787559
3.54983378 5.36860753 15.78298105
5.14377568 8.91206644 16.18697862
4.90012549 10.66185848 16.36790169
3.61729303 9.63680058 15.68208382
0.39166413 16.21522793 6.39555022
2.06425021 16.65649743 6.75000968
1.69607075 15.29350032 5.66492300
6.20442632 7.42284293 3.55508421
7.05140645 6.73685220 4.94946513
7.95052724 7.40574679 3.58084763
6.93821484 9.68617748 16.14870308
7.73848294 10.50777705 14.77955650
8.59605314 10.19688991 16.28074179
7.20356444 14.79285838 1.21099751
6.69653284 16.49894210 0.99432767
8.41919192 16.11528871 1.32252448
16.11048282 15.91683611 7.67870962
15.60811284 16.69357213 9.16814921
14.45459718 16.49733583 7.83856922
12.18400095 4.41030017 2.49432773
13.57252955 5.53346122 2.38256409
12.59035825 5.17601097 0.93774296
16.88989108 15.72618882 16.79298262
15.22751044 15.09822614 16.85322560
15.67111405 16.50833652 0.64442360
14.21021221 2.03766456 12.57789952
13.38807576 3.09287936 13.75077636
12.44153000 1.91323016 12.82483929
0.93583214 7.53885925 4.64717254
1.38809875 6.07967877 3.73565210
16.86163217 6.82319953 3.48805001
14.50759465 9.91009612 4.13155762
15.29486645 8.36901667 4.53559327
14.54819152 9.34089688 5.81424685
11.30593044 14.37824924 10.25397231
10.34537425 12.91660311 10.09600829
10.39668185 13.75890735 11.64090567
15.62076530 13.91922315 2.26714133
15.96744499 12.31059774 2.93405098
14.52419390 12.55257292 1.95213356
13.34970269 14.41637146 12.71123460
12.96678195 16.12814229 12.96638544
11.74159883 15.03214959 12.34394197
3.45683908 11.65538439 6.29886212
5.22052027 11.60229965 6.11423328
4.48367844 11.45975022 7.72979038
9.13039402 8.06084849 9.41901273
8.05375401 9.19324772 8.57970973
7.45794155 8.22532248 9.94836120
13.29327122 16.44363317 4.03733569
14.16639770 17.02558635 2.61178859
12.91913071 0.90429155 3.37981035
13.61572002 3.95142105 6.20387942
13.61556968 4.75756778 4.63491853
12.83770097 3.16606322 4.80545350
15.74515873 6.68674247 7.02263551
10.95383080 6.33329212 8.15092526
0.67390477 9.22541924 8.95082613
16.03885717 11.86266426 11.11038946
10.07437297 9.17659164 13.40915025
9.08596008 6.43664419 16.41430908
14.95680881 6.92146937 0.63690212
10.61892339 7.71312606 15.43805716
11.98838389 7.08627110 14.47787977
10.83777479 5.94964404 15.20641794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91287
maximum and minimum number of plane-waves per node : 91287 91287
maximum number of plane-waves: 91287
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 514595. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32066. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1167. kBytes
wavefun : 298773. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1281
Maximum index for augmentation-charges 990 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6567851E+04 (-0.4763868E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -32402.55051790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.67647680
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.04616031
eigenvalues EBANDS = -3417.95816775
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6567.85122270 eV
energy without entropy = 6567.89738301 energy(sigma->0) = 6567.86660947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.8229423E+04 (-0.7977204E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -32402.55051790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.67647680
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.04901014
eigenvalues EBANDS = -11647.47637170
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1661.57181080 eV
energy without entropy = -1661.62082094 energy(sigma->0) = -1661.58814751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8886078E+03 (-0.8831765E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -32402.55051790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.67647680
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164035
eigenvalues EBANDS = -12536.04684673
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2550.17965561 eV
energy without entropy = -2550.19129596 energy(sigma->0) = -2550.18353573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2339312E+02 (-0.2330889E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -32402.55051790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.67647680
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01166108
eigenvalues EBANDS = -12559.43998622
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2573.57277438 eV
energy without entropy = -2573.58443546 energy(sigma->0) = -2573.57666140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7541612E+00 (-0.7532467E+00)
number of electron 1204.0000502 magnetization
augmentation part 70.5929903 magnetization
Broyden mixing:
rms(total) = 0.10876E+02 rms(broyden)= 0.10870E+02
rms(prec ) = 0.11998E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -32402.55051790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.67647680
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01166091
eigenvalues EBANDS = -12560.19414727
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2574.32693560 eV
energy without entropy = -2574.33859651 energy(sigma->0) = -2574.33082257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2762697E+03 (-0.9750448E+02)
number of electron 1204.0000433 magnetization
augmentation part 55.2342981 magnetization
Broyden mixing:
rms(total) = 0.51151E+01 rms(broyden)= 0.51125E+01
rms(prec ) = 0.53267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -34864.71807749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3139.11869010
PAW double counting = 74358.66785011 -73373.31880266
entropy T*S EENTRO = 0.02457863
eigenvalues EBANDS = -9948.95854419
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2298.05724165 eV
energy without entropy = -2298.08182028 energy(sigma->0) = -2298.06543453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1328175E+02 (-0.5473056E+01)
number of electron 1204.0000429 magnetization
augmentation part 53.9315554 magnetization
Broyden mixing:
rms(total) = 0.23606E+01 rms(broyden)= 0.23602E+01
rms(prec ) = 0.24939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
1.2577 1.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35348.17797892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.93614644
PAW double counting = 105716.97928006 -104731.77675976
entropy T*S EENTRO = 0.02356260
eigenvalues EBANDS = -9487.88680252
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.77548826 eV
energy without entropy = -2284.79905085 energy(sigma->0) = -2284.78334246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3943540E+01 (-0.9258896E+00)
number of electron 1204.0000432 magnetization
augmentation part 54.4215937 magnetization
Broyden mixing:
rms(total) = 0.94795E+00 rms(broyden)= 0.94785E+00
rms(prec ) = 0.10267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2541 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35606.50947606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.83500459
PAW double counting = 121149.29274516 -120164.21704599
entropy T*S EENTRO = 0.03653483
eigenvalues EBANDS = -9245.39677460
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.83194822 eV
energy without entropy = -2280.86848305 energy(sigma->0) = -2280.84412650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9101607E+00 (-0.2082840E+00)
number of electron 1204.0000429 magnetization
augmentation part 54.0656531 magnetization
Broyden mixing:
rms(total) = 0.20862E+00 rms(broyden)= 0.20850E+00
rms(prec ) = 0.25203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
2.3070 1.3655 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35878.15128160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.97819852
PAW double counting = 131285.64427639 -130301.91348131
entropy T*S EENTRO = 0.03554226
eigenvalues EBANDS = -8990.64210565
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.92178755 eV
energy without entropy = -2279.95732981 energy(sigma->0) = -2279.93363497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3514293E-01 (-0.3731950E-01)
number of electron 1204.0000429 magnetization
augmentation part 54.1048417 magnetization
Broyden mixing:
rms(total) = 0.14305E+00 rms(broyden)= 0.14302E+00
rms(prec ) = 0.17420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
2.2620 1.5832 1.0068 1.0068 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35911.56607416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.53373553
PAW double counting = 131434.96337923 -130450.94653533
entropy T*S EENTRO = 0.03704775
eigenvalues EBANDS = -8959.10554735
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.95693048 eV
energy without entropy = -2279.99397823 energy(sigma->0) = -2279.96927973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9625895E-02 (-0.1368345E-01)
number of electron 1204.0000430 magnetization
augmentation part 54.1521418 magnetization
Broyden mixing:
rms(total) = 0.12758E+00 rms(broyden)= 0.12742E+00
rms(prec ) = 0.16827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.1645 2.1645 1.0335 1.0335 0.9225 0.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35935.75251356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.45062556
PAW double counting = 131006.37442478 -130022.21401401
entropy T*S EENTRO = 0.03798367
eigenvalues EBANDS = -8935.99012666
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.96655638 eV
energy without entropy = -2280.00454004 energy(sigma->0) = -2279.97921760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1018080E-01 (-0.4854205E-01)
number of electron 1204.0000429 magnetization
augmentation part 54.1289954 magnetization
Broyden mixing:
rms(total) = 0.54683E-01 rms(broyden)= 0.54538E-01
rms(prec ) = 0.76302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2947
2.3145 2.3145 1.0778 1.0778 0.9487 0.9487 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35952.66607372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.13616556
PAW double counting = 130823.37457082 -129839.14993353
entropy T*S EENTRO = 0.02597439
eigenvalues EBANDS = -8919.80414296
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.95637557 eV
energy without entropy = -2279.98234996 energy(sigma->0) = -2279.96503370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1082944E-01 (-0.2351003E-02)
number of electron 1204.0000429 magnetization
augmentation part 54.1194448 magnetization
Broyden mixing:
rms(total) = 0.29605E-01 rms(broyden)= 0.29592E-01
rms(prec ) = 0.47188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3484
2.6178 2.4928 1.1385 1.1385 0.9922 0.9979 0.9979 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35965.95784581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.68948332
PAW double counting = 130806.06110266 -129821.79496254
entropy T*S EENTRO = 0.02516980
eigenvalues EBANDS = -8907.09555741
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.94554614 eV
energy without entropy = -2279.97071594 energy(sigma->0) = -2279.95393607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9690773E-02 (-0.1403935E-02)
number of electron 1204.0000429 magnetization
augmentation part 54.1151755 magnetization
Broyden mixing:
rms(total) = 0.15786E-01 rms(broyden)= 0.15767E-01
rms(prec ) = 0.26103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
2.8537 2.4306 1.3868 1.0988 1.0988 1.0192 1.0192 0.9623 0.4096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35977.43384535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.05315493
PAW double counting = 130718.88831902 -129734.56370315
entropy T*S EENTRO = 0.02480780
eigenvalues EBANDS = -8896.03165245
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93585536 eV
energy without entropy = -2279.96066316 energy(sigma->0) = -2279.94412463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2185544E-02 (-0.1454117E-02)
number of electron 1204.0000429 magnetization
augmentation part 54.1121194 magnetization
Broyden mixing:
rms(total) = 0.14346E-01 rms(broyden)= 0.14333E-01
rms(prec ) = 0.19459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
2.9671 2.4236 1.5025 1.1010 1.1010 1.0712 0.9898 0.9898 0.4104 0.5007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35981.39695811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.13888884
PAW double counting = 130720.56980520 -129736.22786387
entropy T*S EENTRO = 0.02453236
eigenvalues EBANDS = -8892.16913810
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93366982 eV
energy without entropy = -2279.95820218 energy(sigma->0) = -2279.94184727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1125267E-02 (-0.2858244E-03)
number of electron 1204.0000429 magnetization
augmentation part 54.1135880 magnetization
Broyden mixing:
rms(total) = 0.10337E-01 rms(broyden)= 0.10334E-01
rms(prec ) = 0.14081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3937
3.2406 2.4665 2.2711 0.9753 0.9753 1.1073 1.0353 1.0353 0.9073 0.9073
0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35982.84589925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.14316814
PAW double counting = 130730.62729093 -129746.27364600
entropy T*S EENTRO = 0.02421178
eigenvalues EBANDS = -8890.73473399
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93254455 eV
energy without entropy = -2279.95675634 energy(sigma->0) = -2279.94061515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1058504E-02 (-0.6354807E-04)
number of electron 1204.0000429 magnetization
augmentation part 54.1122419 magnetization
Broyden mixing:
rms(total) = 0.44892E-02 rms(broyden)= 0.44855E-02
rms(prec ) = 0.67424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4914
4.3385 2.6092 2.3619 1.0574 1.0574 1.2257 1.0393 1.0393 0.9740 0.8923
0.8923 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35984.71096127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.15049131
PAW double counting = 130765.60728760 -129781.24962227
entropy T*S EENTRO = 0.02398062
eigenvalues EBANDS = -8888.87972590
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93148605 eV
energy without entropy = -2279.95546667 energy(sigma->0) = -2279.93947959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2037701E-03 (-0.1091354E-03)
number of electron 1204.0000429 magnetization
augmentation part 54.1109508 magnetization
Broyden mixing:
rms(total) = 0.38646E-02 rms(broyden)= 0.38605E-02
rms(prec ) = 0.46657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
4.5438 2.6103 2.3859 1.1646 1.1646 0.9353 0.9353 1.0611 1.0611 0.8866
0.8866 0.4097 0.7140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35985.38385500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.13412666
PAW double counting = 130772.31467619 -129787.95730938
entropy T*S EENTRO = 0.02378036
eigenvalues EBANDS = -8888.18976495
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93128228 eV
energy without entropy = -2279.95506264 energy(sigma->0) = -2279.93920907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9548545E-05 (-0.5478546E-04)
number of electron 1204.0000429 magnetization
augmentation part 54.1111401 magnetization
Broyden mixing:
rms(total) = 0.30106E-02 rms(broyden)= 0.30075E-02
rms(prec ) = 0.34881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
4.4982 2.6042 2.4388 1.2250 1.2250 0.8824 0.8824 1.1723 0.9999 0.9999
1.0125 1.0125 0.8151 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35985.19446223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.11946802
PAW double counting = 130771.41323214 -129787.05642528
entropy T*S EENTRO = 0.02372273
eigenvalues EBANDS = -8888.36387197
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93127273 eV
energy without entropy = -2279.95499546 energy(sigma->0) = -2279.93918031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2016927E-04 (-0.5181367E-05)
number of electron 1204.0000429 magnetization
augmentation part 54.1113604 magnetization
Broyden mixing:
rms(total) = 0.15382E-02 rms(broyden)= 0.15379E-02
rms(prec ) = 0.19650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
5.2165 2.8657 2.4491 2.0359 0.9344 0.9344 1.2467 1.2467 0.4097 1.1751
0.9958 0.9958 0.8894 0.8894 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35985.20494349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.11475257
PAW double counting = 130774.89035527 -129790.53479391
entropy T*S EENTRO = 0.02369294
eigenvalues EBANDS = -8888.34737979
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93125256 eV
energy without entropy = -2279.95494550 energy(sigma->0) = -2279.93915021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1918347E-04 (-0.2026769E-05)
number of electron 1204.0000429 magnetization
augmentation part 54.1116431 magnetization
Broyden mixing:
rms(total) = 0.59025E-03 rms(broyden)= 0.58950E-03
rms(prec ) = 0.83074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
5.3171 3.0747 2.5097 2.1454 0.9032 0.9032 0.4097 1.2649 1.2649 1.0598
1.0598 1.0558 1.0558 0.9162 0.9162 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35984.99990814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.09825165
PAW double counting = 130775.39003997 -129791.03614983
entropy T*S EENTRO = 0.02365557
eigenvalues EBANDS = -8888.53418645
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93123338 eV
energy without entropy = -2279.95488895 energy(sigma->0) = -2279.93911857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1779263E-05 (-0.1907223E-05)
number of electron 1204.0000429 magnetization
augmentation part 54.1116431 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18501.27673270
-Hartree energ DENC = -35984.96178347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.09596503
PAW double counting = 130775.41143919 -129791.05758656
entropy T*S EENTRO = 0.02364408
eigenvalues EBANDS = -8888.56997371
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93123160 eV
energy without entropy = -2279.95487568 energy(sigma->0) = -2279.93911296
--------------------------------------------------------------------------------------------------------
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 -89.4533 2 -89.9314 3 -90.2623 4 -88.6280 5 -89.5968
6 -88.8447 7 -89.9693 8 -89.2096 9 -89.2139 10 -88.7898
11 -89.0108 12 -88.8129 13 -89.3688 14 -88.6756 15 -88.5432
16 -89.8194 17 -89.8696 18 -90.1018 19 -90.9735 20 -89.5594
21 -88.6102 22 -89.4401 23 -88.9623 24 -88.1519 25 -90.0755
26 -89.0082 27 -89.2500 28 -90.0173 29 -89.0611 30 -89.1162
31 -87.6274 32 -89.0958 33 -89.2815 34 -89.1110 35 -89.9591
36 -88.7970 37 -88.5073 38 -89.2377 39 -87.9295 40 -90.6097
41 -91.3360 42 -90.9135 43 -90.0735 44 -88.9505 45 -89.8179
46 -89.1491 47 -90.0724 48 -88.5047 49 -90.4532 50 -89.0973
51 -88.8419 52 -89.2721 53 -88.5110 54 -89.3180 55 -89.4109
56 -89.2269 57 -89.1941 58 -88.9285 59 -88.9891 60 -89.3502
61 -89.4196 62 -89.4303 63 -89.6692 64 -89.7373 65 -88.0329
66 -90.3700 67 -90.1586 68 -89.2515 69 -89.7802 70 -54.0022
71 -54.2112 72 -52.7982 73 -53.3751 74 -52.8104 75 -53.2796
76 -53.0357 77 -53.0256 78 -54.7267 79 -52.6808 80 -52.9176
81 -53.3237 82 -53.1828 83 -52.8599 84 -52.7937 85 -53.0470
86 -53.1526 87 -52.2056 88 -52.4378 89 -53.6158 90 -53.0430
91 -52.7548 92 -53.3413 93 -51.8449 94 -53.3328 95 -54.1586
96 -52.8255 97 -53.3757 98 -53.0646 99 -53.3191 100 -53.2270
101 -54.3578 102 -53.0930 103 -53.0477 104 -53.1052 105 -53.3219
106 -53.3052 107 -52.5346 108 -52.8377 109 -52.6774 110 -52.4918
111 -53.0947 112 -52.3800 113 -51.5468 114 -54.4939 115 -52.7948
116 -53.7028 117 -53.1389 118 -52.6091 119 -53.3101 120 -52.8379
121 -52.7529 122 -53.1210 123 -52.6108 124 -53.0747 125 -52.5865
126 -53.5654 127 -53.3491 128 -54.0294 129 -75.2737 130 -75.0181
131 -75.3025 132 -75.4010 133 -75.0266 134 -75.3471 135 -74.8763
136 -75.2330 137 -75.6921 138 -76.4846 139 -75.1455 140 -74.9278
141 -75.5432 142 -75.5272 143 -74.5907 144 -75.6687 145 -75.9424
146 -75.6220 147 -75.9472 148 -77.2925 149 -76.0794 150 -75.5465
151 -75.5204 152 -75.2962 153 -75.0895 154 -75.2054 155 -75.5433
156 -75.5075 157 -75.2740 158 -75.6308 159 -75.5729 160 -75.3995
161 -74.3496 162 -75.1282 163 -71.4939 164 -74.4089 165 -74.9712
166 -74.9546 167 -75.2931 168 -74.8071 169 -75.3854 170 -75.0065
171 -75.2318 172 -74.8589 173 -75.2247 174 -74.8934 175 -75.1306
176 -75.1226 177 -74.6599 178 -73.4789 179 -76.0264 180 -75.9737
181 -76.0813 182 -77.2621 183 -75.6421 184 -75.5396 185 -75.1573
186 -75.3702 187 -75.0546 188 -75.3690 189 -74.1713 190 -75.8078
191 -76.4814 192 -75.6929 193 -74.8565 194 -75.4996 195 -75.0254
196 -75.3873 197 -75.4483 198 -75.3845 199 -75.4666 200 -75.3365
201 -75.2504 202 -75.1015 203 -75.4448 204 -75.3876 205 -75.4191
206 -75.3397 207 -75.1485 208 -75.6266 209 -75.5907 210 -75.3494
211 -75.3920 212 -75.4856 213 -75.3620 214 -75.3193 215 -75.5286
216 -75.1573 217 -36.7473 218 -35.8017 219 -35.1162 220 -36.9684
221 -35.7597 222 -37.0952 223 -35.1298 224 -35.0311 225 -35.4342
226 -34.8929 227 -33.9524 228 -35.2730 229 -37.6349 230 -35.1958
231 -35.4060 232 -35.3959 233 -36.6374 234 -36.6439 235 -35.5924
236 -35.9929 237 -35.3877 238 -37.6382 239 -37.9904 240 -36.9184
241 -37.1595 242 -36.6932 243 -37.0780 244 -36.9981 245 -37.0150
246 -36.5857 247 -36.7874 248 -37.2200 249 -37.0602 250 -36.5803
251 -36.8768 252 -36.8913 253 -37.0580 254 -36.1722 255 -36.1172
256 -36.8739 257 -36.9839 258 -36.4293 259 -37.1166 260 -36.0736
261 -37.3398 262 -38.0443 263 -36.8438 264 -37.2412 265 -36.9741
266 -37.0875 267 -37.1394 268 -37.0205 269 -36.8135 270 -37.1953
271 -37.2668 272 -36.9286 273 -37.7420 274 -37.9176 275 -36.9506
276 -37.1802 277 -36.8175 278 -37.2088 279 -36.9388 280 -37.0337
281 -36.4695 282 -36.5989 283 -37.2175 284 -37.0827 285 -36.7196
286 -36.7979 287 -36.8185 288 -37.1110 289 -36.1480 290 -36.6037
291 -36.8601 292 -36.9913 293 -36.3515 294 -37.0653 295 -36.1033
296 -37.3861 297 -38.2352 298 -36.8975 299 -37.0945 300 -36.9058
301 -37.1276 302 -37.2596 303 -36.9857 304 -37.0070 305 -37.1724
306 -37.4219 307 -37.1729 308 -36.5546 309 -36.5415 310 -36.6586
311 -36.7513 312 -36.7251 313 -36.7744 314 -36.5703 315 -36.6122
316 -36.6312 317 -36.2985 318 -36.1643 319 -36.5159 320 -37.0636
321 -36.9528 322 -37.1228 323 -36.3375 324 -36.4216 325 -36.4111
326 -35.5288 327 -35.5068 328 -35.5216 329 -37.6689 330 -38.0592
331 -38.0432 332 -36.8452 333 -36.6897 334 -36.8382 335 -37.5661
336 -37.4256 337 -37.1640 338 -37.1412 339 -37.1193 340 -37.2724
341 -36.4907 342 -36.5508 343 -36.4461 344 -37.1378 345 -37.2055
346 -37.2355 347 -36.6479 348 -36.6586 349 -36.6235 350 -36.6704
351 -36.5942 352 -36.5278 353 -36.9868 354 -36.9421 355 -36.9082
356 -36.5217 357 -36.6091 358 -36.4991 359 -36.8441 360 -36.8558
361 -36.9755 362 -36.4375 363 -36.4970 364 -36.4907 365 -37.3756
366 -37.6081 367 -37.5089 368 -37.1145 369 -37.1804 370 -37.3199
371 -39.1917 372 -36.6999 373 -37.0072 374 -39.7363 375 -39.5332
376 -38.9412 377 -39.7537 378 -36.3297 379 -36.4829 380 -36.1806
E-fermi : 0.8257 XC(G=0): -7.2147 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6931 2.00000
2 -21.2429 2.00000
3 -20.6605 2.00000
4 -20.5155 2.00000
5 -20.5059 2.00000
6 -20.4007 2.00000
7 -20.3412 2.00000
8 -20.2478 2.00000
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756 6.8009 0.00000
757 6.8209 0.00000
758 6.8326 0.00000
759 6.8445 0.00000
760 6.8614 0.00000
761 6.8666 0.00000
762 6.8898 0.00000
763 6.8983 0.00000
764 6.9117 0.00000
765 6.9223 0.00000
766 6.9305 0.00000
767 6.9512 0.00000
768 6.9567 0.00000
769 6.9891 0.00000
770 6.9963 0.00000
771 7.0100 0.00000
772 7.0167 0.00000
773 7.0277 0.00000
774 7.0456 0.00000
775 7.0632 0.00000
776 7.0738 0.00000
777 7.0852 0.00000
778 7.1016 0.00000
779 7.1159 0.00000
780 7.1395 0.00000
781 7.1421 0.00000
782 7.1602 0.00000
783 7.1689 0.00000
784 7.1884 0.00000
785 7.1942 0.00000
786 7.2016 0.00000
787 7.2121 0.00000
788 7.2450 0.00000
789 7.2531 0.00000
790 7.2561 0.00000
791 7.2669 0.00000
792 7.2920 0.00000
793 7.3039 0.00000
794 7.3185 0.00000
795 7.3319 0.00000
796 7.3473 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
19.119 26.678 0.002 0.012 -0.014 0.004 0.022 -0.026
26.678 37.232 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 7.968 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 14.869 0.002 0.006
0.022 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.563 -3.374 0.126 -1.038 -1.094 -0.052 0.407 0.470
-3.374 1.650 -0.112 0.589 0.878 0.040 -0.220 -0.341
0.126 -0.112 3.304 0.104 -0.265 -0.845 -0.022 0.059
-1.038 0.589 0.104 3.662 0.630 -0.021 -0.950 -0.307
-1.094 0.878 -0.265 0.630 4.462 0.058 -0.302 -1.348
-0.052 0.040 -0.845 -0.021 0.058 0.225 0.003 -0.012
0.407 -0.220 -0.022 -0.950 -0.302 0.003 0.263 0.127
0.470 -0.341 0.059 -0.307 -1.348 -0.012 0.127 0.426
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5153.77983 -8389.98767 -4958.14972 654.24176 -1736.35172 944.02080
Hartree 13054.50265 10430.26314 12500.17651 420.16475 -1740.77129 451.26343
E(xc) -4970.69849 -4971.85402 -4969.01575 1.45574 0.59609 1.36499
Local -22858.31699-17046.22436-22420.59872 -1040.40058 3530.07906 -1319.78680
n-local -576.23638 -582.28684 -540.25170 -12.35421 -3.67754 6.99720
augment 254.90334 256.69836 245.66304 0.64087 -2.27353 -5.08425
Kinetic 19069.38867 19132.61786 18908.14499 -20.20516 -37.33010 -105.06930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -165.5329433 -156.0694356 -219.3272720 3.5431595 10.2709611 -26.2939277
in kB -52.8420388 -49.8210629 -70.0144635 1.1310605 3.2787342 -8.3936449
external PRESSURE = -57.5591884 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.163E+02 0.170E+02 0.285E+02 -.949E-12 0.217E-11 0.281E-12 0.164E+02 -.170E+02 -.284E+02 -.673E-02 -.238E-02 -.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68124 1.47903 17.06824 0.070590 0.032192 0.090595
4.48894 1.47390 6.59233 -0.077855 0.016299 -0.056147
16.78983 4.72234 0.68769 0.011168 0.033160 0.018780
5.30972 4.12190 5.05522 -0.044610 -0.009950 -0.036226
1.69147 1.81254 9.00525 0.072971 0.008258 0.082500
4.79657 1.79698 13.45774 -0.069566 -0.005425 -0.113883
1.63105 4.66615 10.61196 -0.011556 -0.028664 -0.107483
4.60319 4.61590 11.99259 0.093354 -0.020074 0.054438
0.30229 7.88345 17.00596 -0.078957 0.024962 -0.001349
4.32470 7.12917 6.15009 0.011410 -0.012601 -0.037428
1.15818 10.23255 2.23075 -0.007093 0.026568 -0.023988
4.18772 9.48778 3.76133 -0.097040 -0.010563 0.091447
1.47240 6.44274 7.93706 0.060571 -0.068467 0.002095
4.93111 6.83740 14.42605 0.040588 0.002827 -0.048392
5.05879 9.97838 13.86008 0.011164 -0.008158 0.002954
1.37609 13.25132 0.05071 0.016681 -0.006007 0.056033
4.46987 13.77766 7.05465 -0.002740 -0.041111 -0.088926
1.68188 15.88236 2.19544 0.009386 0.017391 -0.056912
4.11423 15.98380 4.65178 -0.063432 -0.002706 0.091018
1.46831 14.59358 7.97879 -0.051545 0.079868 0.023687
4.41070 13.02411 14.78764 -0.091102 0.028827 -0.064370
1.60145 16.18383 10.72511 -0.001149 0.019168 -0.068311
4.62454 15.86538 12.37554 -0.032573 0.022367 0.088270
6.87359 2.10347 15.69508 -0.048995 -0.047335 0.016764
9.93295 1.59510 6.54146 0.056909 0.011869 -0.073842
7.02485 5.23220 2.94534 -0.013116 0.093123 -0.067526
9.69721 4.05795 4.28077 0.066825 -0.007399 0.090809
7.23437 1.45429 8.43262 -0.004255 0.013896 0.119656
9.83154 2.03754 14.61979 0.013964 -0.002212 -0.061056
7.48433 4.33577 9.99615 -0.022978 -0.002158 -0.064864
9.75771 4.37165 12.43706 -0.020333 -0.027083 0.014521
7.18738 6.99803 0.32936 -0.181103 0.009039 0.035100
9.93483 7.34773 5.65955 0.004170 0.002599 -0.133706
6.95210 9.88494 2.01712 0.026668 0.009068 -0.106069
9.69193 10.16891 3.88835 0.063942 -0.000772 0.118626
7.61133 6.85294 7.90110 0.009939 -0.017575 0.055499
7.60262 11.17493 11.31835 -0.058845 -0.013531 -0.054635
10.22011 11.37301 12.86404 0.069236 -0.043839 0.107626
7.15176 12.19052 16.60662 0.034992 -0.005874 0.026627
10.19479 13.24640 6.58882 0.012238 -0.010524 -0.064842
7.08378 15.96731 3.33389 0.105411 -0.006093 -0.201329
9.94263 15.98332 4.69956 0.104271 0.001169 0.053509
7.43497 13.64398 8.61843 0.029332 -0.004162 0.067912
10.17965 13.78769 14.77445 -0.024096 0.018025 -0.062615
7.32196 16.14011 10.60444 0.077962 0.031415 -0.115016
9.53933 16.50255 13.01496 0.007578 -0.003751 0.092837
12.27816 1.15108 16.71880 0.024425 -0.022263 0.042499
15.88953 1.31405 7.52923 -0.077876 -0.053454 -0.075035
14.00008 3.25285 1.48992 0.031059 0.019660 0.023303
15.30794 2.99213 4.65622 0.010663 -0.095151 -0.039759
12.85128 1.79722 8.96282 -0.056010 -0.016196 0.023853
15.38190 0.14975 15.57599 0.045639 -0.040338 -0.016998
12.96314 3.86470 11.43440 -0.029732 -0.067254 -0.002131
15.82185 5.01633 12.26798 0.024953 0.026006 0.104900
13.19976 8.02304 16.96547 -0.016072 0.045976 0.011839
16.91329 5.51823 5.58003 0.043471 -0.037290 -0.097273
12.07441 10.55516 1.53900 0.014656 0.003362 -0.080648
16.71442 10.30757 5.16333 0.050031 0.052448 0.018063
15.21915 8.17024 14.39380 -0.010741 -0.014558 -0.073044
12.30038 12.14132 11.09761 0.015956 0.021402 -0.059354
14.85450 11.26915 12.94190 -0.014349 -0.064496 0.095960
12.56637 13.57302 16.83004 -0.014113 -0.011527 0.097078
15.95645 13.07631 6.80062 0.003158 -0.019231 -0.093772
11.89389 16.26043 2.01723 -0.023908 -0.018725 -0.048182
14.28803 13.41712 4.31030 -0.023163 -0.033152 -0.002497
13.11132 13.25692 8.49023 -0.040710 0.012668 0.087249
15.58562 13.28292 15.27647 0.016341 -0.010299 -0.070185
13.57388 15.77247 10.68101 -0.061376 -0.021952 -0.051774
16.10603 15.95011 12.73762 -0.058418 -0.019835 0.104458
1.36430 0.56691 1.55343 -0.095007 -0.054766 -0.013165
0.90072 3.41518 0.01711 -0.059267 -0.036812 -0.046542
4.01696 5.42898 5.37802 0.021913 0.065457 -0.009697
3.20946 2.14292 7.87299 -0.013890 -0.016459 -0.030167
5.79280 5.01981 10.58592 -0.002500 0.025067 0.023096
16.96595 9.11518 1.25780 0.039778 -0.032797 -0.011349
2.76890 9.21447 2.49865 0.007616 -0.017490 0.009635
2.81799 7.56510 7.26797 0.015588 0.005735 0.010160
17.06011 8.38948 9.18121 0.074183 -0.076293 0.010423
3.97547 11.55774 13.55770 0.100635 0.047073 -0.015617
6.41986 10.12582 12.44552 -0.008805 0.042401 0.001592
16.86835 8.50476 15.28121 0.011614 0.031022 0.063736
1.44565 12.03011 1.55356 -0.099107 -0.036674 -0.056874
4.79761 14.80913 14.00032 -0.126579 -0.015170 -0.048668
3.13193 15.33705 11.37019 0.008491 -0.033563 -0.006635
3.03447 12.98133 16.24700 -0.031793 -0.016357 -0.038973
10.43590 5.76141 4.72094 -0.089549 0.024787 -0.037982
11.47069 4.95579 11.72994 -0.001472 0.045513 -0.010074
8.52781 2.91929 15.59717 0.039447 0.067438 0.011498
10.10951 11.46229 5.56888 -0.114356 0.055131 -0.038109
5.79452 7.27499 7.40026 0.005045 0.009265 -0.008868
6.47629 6.74928 15.63866 -0.037521 -0.021935 0.039694
6.86630 12.26493 9.86550 0.076761 -0.021693 -0.023998
8.77924 12.88358 15.55062 -0.060476 0.006729 0.040848
15.77328 1.44046 5.61640 -0.060535 0.061628 0.057222
15.22085 2.54467 2.73970 -0.096447 -0.046883 0.060898
14.60261 2.32190 8.42551 0.020770 0.036802 -0.020142
11.60136 2.01431 7.42473 -0.017926 0.012354 0.043052
12.65266 0.12837 9.91268 0.057993 0.023404 0.002728
15.33164 6.33731 13.67402 0.101262 0.046450 -0.034284
13.51676 0.37035 15.54825 -0.051695 0.004850 -0.019244
11.70863 6.99218 7.69347 0.006393 0.062239 0.006196
14.61578 9.40056 13.06355 0.125361 0.030800 0.004898
11.73598 11.93673 0.26418 0.094214 -0.045803 -0.020341
15.52053 14.27284 5.45525 -0.026069 -0.020000 0.054023
12.58448 14.64718 1.28265 -0.136255 -0.022037 -0.023064
16.32385 14.38500 13.83336 -0.106247 -0.020770 -0.038438
6.78022 4.16667 6.15354 0.021149 -0.009810 0.041817
3.46504 2.11665 14.69307 0.046661 0.020659 0.079143
3.42548 6.40086 15.41917 0.012469 -0.017605 0.081521
4.70648 9.80288 15.72463 0.103888 0.028251 -0.014255
1.38549 15.81617 6.58199 0.065975 -0.078325 0.030739
7.06483 6.82689 3.86132 -0.001364 -0.100738 0.041462
7.61993 10.48284 15.86969 -0.061078 0.059591 -0.037430
7.38417 15.85007 1.55095 -0.082210 -0.056341 0.065508
15.49927 16.72442 8.07397 0.084715 0.060094 0.037919
13.01513 4.74999 1.85876 0.029792 0.011151 -0.048178
15.83477 16.00041 16.82853 -0.098850 0.070220 -0.002614
13.29054 2.60181 12.77028 -0.016604 0.097780 0.008940
0.55992 6.59078 4.24034 -0.010463 0.013021 0.065655
15.12535 9.39754 4.88091 -0.030426 -0.053496 -0.009938
11.00338 13.47401 10.78121 0.020554 0.031737 0.011462
15.16473 13.02049 2.70546 -0.028393 0.048334 0.015277
12.79259 15.26844 12.30072 0.085054 0.042537 -0.003828
4.40448 11.95791 6.75071 0.031533 0.065598 0.081528
8.10525 8.20762 9.06303 -0.073744 0.010337 -0.070085
13.19358 17.02452 3.11092 -0.040682 0.013826 0.066759
13.69107 3.77668 5.12465 -0.018584 0.074443 0.041670
11.35711 6.90384 15.36148 -0.010180 -0.037626 0.009862
4.65092 2.62531 5.41759 -0.022959 -0.032482 -0.009325
5.75723 4.27392 3.44865 -0.099718 -0.060667 0.023431
0.36239 1.70342 8.04634 0.034022 0.022878 -0.019118
1.81156 0.52036 10.02818 0.001721 0.000429 0.002543
4.75706 3.01549 12.35656 0.002230 -0.002908 0.000104
1.52731 3.14349 9.99180 -0.009157 0.002062 0.006105
4.96321 5.61765 13.25808 0.012470 0.003511 0.000655
2.97793 4.80986 11.55270 -0.026933 0.023556 0.030964
16.25437 1.39538 16.31365 -0.115961 0.010826 -0.042886
16.74040 6.26409 0.10095 -0.015347 -0.015743 0.002327
4.30828 8.26973 4.90518 0.001750 -0.003652 0.006232
5.61006 9.69139 2.97709 0.040517 0.007154 -0.006777
0.96097 5.35353 6.79712 0.065788 -0.024048 0.051807
1.86795 5.69001 9.33538 0.018780 -0.006094 -0.008885
4.77578 8.28960 13.59064 -0.019855 -0.002931 0.006674
0.09934 7.35253 8.19893 -0.130354 0.057914 0.021274
4.27292 14.66015 5.62028 0.002342 -0.002040 -0.004452
1.65497 14.75182 0.95485 0.007921 0.005634 0.002216
4.07253 0.13832 5.64780 -0.005652 -0.010446 -0.009735
5.60517 16.06042 3.85154 -0.140155 0.019043 0.043111
3.00721 15.91023 3.38468 -0.017646 -0.003004 -0.024277
3.08483 14.09675 7.95894 0.046635 -0.015984 0.041846
0.24600 13.47518 7.69798 0.034281 -0.021656 0.039556
1.12667 15.18498 9.47525 -0.032422 0.006037 -0.006586
4.56268 0.32373 12.77262 -0.013731 -0.011655 -0.006245
5.90843 15.72490 11.31265 -0.060203 -0.045617 0.007462
16.94108 13.16279 16.34814 -0.023508 -0.000590 -0.010439
9.62486 2.88701 5.50514 -0.004660 0.001857 -0.013711
8.35572 4.29162 3.34276 -0.009826 -0.028014 -0.047673
8.60518 1.34454 7.49286 0.002082 -0.021367 0.006706
5.91386 1.23609 7.42777 0.017401 -0.036124 -0.007685
7.21793 0.30523 9.61132 -0.003981 -0.001939 0.001319
10.14096 2.86528 13.23155 0.005479 -0.006724 -0.005275
7.18856 2.90282 9.17956 -0.007646 -0.011170 -0.009748
9.13897 5.38601 13.46479 -0.034687 0.023456 0.031039
8.70855 4.10843 11.06081 0.063321 -0.020458 0.049097
6.25591 1.79543 14.19411 0.161871 -0.002453 0.057279
6.84507 5.67996 1.34918 -0.023759 -0.001637 0.011591
9.79938 8.69284 4.68064 0.005040 0.004450 0.000142
7.00038 8.42313 1.17133 -0.004201 0.006413 0.001579
10.86618 10.33794 2.69522 0.005572 0.004408 0.000467
8.24778 10.09920 3.09525 -0.072676 0.011021 -0.022562
8.62380 6.97906 6.58504 -0.065824 -0.019318 0.030562
7.84089 5.44007 8.76717 0.024384 0.011463 -0.021753
10.08933 10.05232 13.82929 0.001485 -0.013267 0.004240
10.81764 12.62625 13.72856 0.057187 0.001710 -0.001946
11.28856 10.95593 11.66061 -0.005210 -0.062063 -0.038222
8.77865 11.87467 12.25579 -0.082147 0.083248 -0.007335
8.80898 6.92581 0.05775 0.226026 -0.009155 -0.027351
6.84326 11.19549 1.08643 -0.008178 -0.002483 -0.000252
10.23514 14.61616 5.57362 0.012876 -0.003397 -0.000488
10.15280 0.20777 5.57405 0.017715 -0.000739 0.001746
10.64508 16.02928 3.18661 -0.043304 -0.012028 0.012647
8.27789 15.92897 4.36816 -0.021333 -0.008528 0.070894
8.79646 13.37493 7.58846 -0.010393 -0.004064 -0.001552
5.99888 14.02833 7.74535 0.030746 0.031001 0.006616
9.74782 15.09414 13.84050 -0.014373 0.003217 -0.004510
7.79728 14.92777 9.58500 0.024798 -0.000269 -0.004414
9.31409 0.52592 14.14682 -0.014453 -0.016681 0.002097
8.37871 16.36835 11.84445 -0.002347 0.009318 -0.001160
5.77843 12.65940 15.63585 0.064812 -0.008446 0.028484
11.59123 0.18776 0.75791 -0.025592 -0.013762 0.004833
13.17115 2.28448 0.49217 -0.011235 -0.007578 -0.025761
16.53492 4.08167 4.87203 0.095512 0.052297 0.007965
12.57936 3.04098 10.03627 -0.024936 -0.001415 0.010946
0.21146 5.10899 11.38987 -0.014267 0.032219 -0.000086
14.45884 4.72988 11.34363 -0.019286 0.018031 -0.064454
11.13143 1.80143 15.72833 -0.016503 0.028803 -0.009161
14.21674 7.45470 0.97769 -0.032746 0.043697 0.088905
12.40583 9.25901 0.54386 -0.040572 0.040441 0.014899
16.36479 11.67890 6.02847 0.006149 -0.009902 -0.013595
0.42321 10.55926 3.71552 0.001388 0.012701 -0.001705
15.53697 6.13421 6.23573 -0.155130 0.047935 0.040471
11.17273 7.79960 6.64869 0.083372 0.037462 0.049787
15.21350 11.88721 14.44566 -0.003381 -0.018353 -0.000385
16.20136 11.55521 12.01690 0.142758 0.019284 -0.064756
13.60274 12.04594 12.14778 0.004031 0.053125 0.014158
14.06226 8.35495 15.60071 -0.037633 0.022166 0.013063
12.14992 6.83453 16.55621 -0.026611 -0.063842 0.014207
14.51928 12.94169 7.66189 0.017679 -0.020141 -0.011161
11.68872 13.34006 7.50205 -0.002197 0.001746 -0.002259
12.91317 11.98999 9.54902 0.019115 -0.016270 -0.014005
13.46599 14.60823 9.42614 0.014479 0.001474 -0.002886
15.81133 17.08548 13.95537 0.015864 -0.002543 -0.007315
0.48965 16.23835 11.96245 0.071691 0.031828 0.005075
15.09411 16.00611 11.39952 0.065840 0.019532 -0.015115
14.14414 13.51954 16.15586 0.012293 -0.000288 0.003763
11.51131 14.18801 15.70876 0.025803 0.043993 0.004636
16.84463 4.80336 2.16632 0.001904 0.002617 0.007477
1.63935 0.97662 16.06761 0.052856 -0.022859 -0.019514
3.92329 10.74133 4.49671 -0.012970 0.002708 0.008814
0.21962 8.00274 10.18809 0.014306 -0.000291 0.004675
1.75100 7.63256 17.04377 0.125281 -0.018515 0.011624
16.03324 8.76730 9.16711 -0.153016 0.038357 0.000438
6.96079 0.80631 16.44528 0.001580 -0.001492 -0.002418
5.91417 2.96911 16.45063 -0.048399 0.018025 0.019159
10.67092 3.42749 3.34389 0.052816 -0.025642 -0.022028
8.31996 10.11088 10.58204 0.030699 -0.011410 -0.018133
7.02083 13.36036 0.42136 0.001446 0.004291 0.011981
10.74718 16.86233 12.26694 0.081880 0.024668 -0.033109
15.30648 4.12895 0.47084 -0.049886 -0.016669 -0.009528
16.04612 3.80776 13.11365 0.005125 -0.007476 0.010259
0.60794 9.55196 6.01666 0.047696 -0.018344 0.024110
13.28291 10.76206 2.37015 0.081803 0.011914 0.031665
12.10046 7.65906 8.47479 0.022707 0.006352 0.016978
12.53601 6.37306 7.31422 0.086251 -0.045082 -0.020046
13.10638 14.29970 4.11949 -0.073554 0.036268 -0.009197
0.55963 15.53655 3.10226 -0.076875 -0.018101 0.030184
13.74431 12.16636 4.91276 -0.012775 -0.005481 0.006001
0.91168 1.01447 2.45917 -0.025776 0.008858 0.020679
1.86339 3.64346 0.50393 0.130355 0.020612 0.045229
3.25264 4.96541 6.01884 -0.071656 -0.027868 0.036530
2.79546 3.00105 7.30612 -0.028671 0.019496 -0.003761
5.97880 6.10360 10.70560 0.009675 0.007698 -0.002235
16.16449 9.78096 0.90026 -0.090606 0.042153 -0.022950
2.41137 8.17583 2.62302 -0.020957 -0.012331 0.003895
2.23842 8.29549 6.67367 -0.048696 0.021694 -0.014160
2.90726 11.35227 13.72156 -0.167249 -0.020132 0.020551
5.79091 9.61605 11.68187 -0.045481 -0.022173 -0.028709
0.60562 8.18018 14.59689 0.089557 -0.021798 -0.038097
0.85387 12.59038 2.29792 -0.038741 0.019523 0.026521
5.86618 14.88742 14.26097 0.162940 0.012014 0.036526
2.70909 14.46587 11.90427 -0.029816 -0.019663 0.002950
3.09150 11.88209 16.39578 0.000075 -0.002617 -0.004395
10.70231 6.10183 3.69968 0.013298 0.004038 -0.010924
11.26668 5.49020 10.78448 -0.005767 0.001981 -0.006785
8.42982 3.90472 15.09263 -0.005795 0.006441 -0.001198
11.15485 11.12527 5.67682 0.153045 -0.035700 0.006658
5.84676 8.37971 7.51117 -0.001641 0.001973 -0.000190
6.79348 5.69499 15.49468 0.012635 -0.011558 -0.000564
6.40666 11.46275 9.25449 -0.027107 -0.014639 -0.015812
9.35566 11.94816 15.66531 0.047480 -0.020987 -0.002617
16.73910 1.09363 5.21557 0.126694 -0.030762 -0.040511
15.14631 1.45033 2.67567 -0.001613 0.004954 -0.001344
14.51091 3.34883 8.03418 -0.001387 -0.001003 -0.000534
12.28734 1.81193 6.57997 0.067148 -0.008391 -0.033816
11.91457 16.72511 9.30319 -0.067861 -0.023974 -0.035299
15.84521 5.83476 14.51893 0.031318 -0.014067 0.024669
13.30484 0.90822 14.60849 -0.006712 0.004781 -0.001877
13.52998 9.21384 13.06644 -0.172237 -0.022856 0.001262
11.53381 11.36021 16.49225 -0.010350 -0.002366 -0.006325
15.08467 15.18837 5.87338 -0.023682 0.015329 0.004887
12.35003 13.89050 2.05196 -0.011896 -0.001232 0.006259
16.61822 13.56189 13.15512 0.013813 -0.002385 -0.007838
2.36532 1.04042 1.51315 0.133159 0.042464 -0.002915
1.04877 3.64543 16.09483 0.004214 0.001417 -0.005449
3.51403 5.62337 4.41661 -0.031679 -0.000061 -0.021420
3.91323 2.61332 8.58628 0.069319 0.024733 0.027753
5.21041 4.94070 9.64909 -0.050250 -0.000078 -0.030568
16.49080 8.53352 2.06710 -0.025948 -0.015114 0.019334
3.26000 9.21672 1.50667 0.037492 -0.001909 -0.025599
3.19937 8.15059 8.12363 0.021033 0.010260 0.009477
4.07006 11.91693 12.51941 0.005645 -0.004128 -0.001779
7.14351 9.32906 12.70320 0.070564 -0.037633 0.005173
16.96203 9.60504 15.35954 0.001464 0.004169 0.003243
2.48529 12.22457 1.87360 0.151979 0.021793 0.035208
4.30836 15.47855 14.73667 -0.036423 0.018136 0.019156
3.57430 14.90341 10.45572 0.029340 -0.010113 -0.013811
3.67839 13.36069 17.06652 0.057040 0.006432 0.024195
11.40887 5.51658 5.17952 0.128821 -0.021399 0.045873
11.73861 5.74372 12.45636 0.018998 0.007029 0.004066
8.86521 3.09821 16.63114 0.019434 0.001944 0.008872
9.57590 10.85889 6.32656 -0.032948 -0.020240 0.025100
5.26723 6.97275 8.32823 -0.039470 -0.007037 0.024257
7.26154 7.30312 15.09222 0.079710 0.029469 -0.027841
6.00383 12.82015 10.27917 -0.093247 0.043657 0.029686
8.24986 12.70088 14.58985 -0.039179 -0.010316 -0.023985
15.05079 0.65340 5.33728 -0.065459 -0.041457 -0.021619
16.23299 2.77654 2.37762 0.139861 0.026047 -0.033086
15.04911 2.46656 9.42890 0.036812 0.004039 0.016941
11.54133 3.12205 7.43428 0.001497 0.003194 -0.004237
12.05676 0.48387 10.77532 -0.042293 0.015030 0.029329
14.28935 5.97689 13.76573 -0.151499 -0.034771 0.010513
13.15438 16.49173 15.35302 -0.021850 -0.016927 -0.005790
14.96483 9.02258 12.08609 0.013444 -0.004277 -0.016521
10.75981 12.37964 0.53328 -0.128874 0.040961 0.029656
16.39617 14.55733 4.85906 0.098476 0.025566 -0.045976
13.65270 14.84584 1.45847 0.166826 0.024476 0.018624
0.21447 14.69928 14.29067 0.118350 0.031873 0.044048
6.46283 4.19560 7.20118 -0.013865 0.000799 0.009532
7.34849 3.24167 6.01687 0.042217 -0.024720 0.001742
7.46034 5.00416 5.98693 0.058476 0.038236 -0.004732
3.56229 3.12925 15.11065 0.001485 -0.003556 -0.000490
2.48080 2.02512 14.22213 -0.140424 -0.007278 -0.035658
3.51958 1.39832 15.52110 0.004364 0.004568 -0.005025
3.33193 7.04944 16.29656 -0.002977 0.001542 -0.004918
2.50418 6.45078 14.82788 -0.122832 0.006201 -0.052181
3.54983 5.36861 15.78298 0.000095 0.000095 0.000557
5.14378 8.91207 16.18698 0.022921 -0.011121 0.007334
4.90013 10.66186 16.36790 0.004133 -0.004376 -0.000903
3.61729 9.63680 15.68208 -0.169413 -0.017310 -0.003534
0.39166 16.21523 6.39555 -0.140028 0.047352 -0.027886
2.06425 16.65650 6.75001 0.056079 0.039853 0.008197
1.69607 15.29350 5.66492 0.011936 -0.005684 -0.004105
6.20443 7.42284 3.55508 -0.098215 0.042509 -0.024408
7.05141 6.73685 4.94947 -0.001527 0.000830 -0.005535
7.95053 7.40575 3.58085 0.104428 0.046678 -0.022332
6.93821 9.68618 16.14870 -0.042527 -0.042543 0.015697
7.73848 10.50778 14.77956 0.005739 -0.003517 -0.000705
8.59605 10.19689 16.28074 0.138438 -0.026027 0.036072
7.20356 14.79286 1.21100 -0.005569 -0.008757 -0.003823
6.69653 16.49894 0.99433 -0.058452 0.033959 -0.027346
8.41919 16.11529 1.32252 0.160122 0.030975 -0.033239
16.11048 15.91684 7.67871 0.042510 -0.028023 -0.014350
15.60811 16.69357 9.16815 0.004966 0.000079 -0.003789
14.45460 16.49734 7.83857 -0.159118 -0.031032 -0.024730
12.18400 4.41030 2.49433 -0.091640 -0.018459 0.045112
13.57253 5.53346 2.38256 0.038220 0.024791 0.018003
12.59036 5.17601 0.93774 -0.027566 0.010354 -0.013426
16.88989 15.72619 16.79298 0.167196 -0.036256 0.000891
15.22751 15.09823 16.85323 -0.040174 -0.026114 0.002687
15.67111 16.50834 0.64442 -0.002530 -0.001371 0.004930
14.21021 2.03766 12.57790 0.118000 -0.052249 -0.015791
13.38808 3.09288 13.75078 0.004939 -0.005572 -0.001981
12.44153 1.91323 12.82484 -0.088474 -0.054080 0.003581
0.93583 7.53886 4.64717 0.022039 0.014672 0.004091
1.38810 6.07968 3.73565 0.090877 -0.030123 -0.038697
16.86163 6.82320 3.48805 -0.074460 0.014428 -0.047473
14.50759 9.91010 4.13156 -0.050089 0.021227 -0.029594
15.29487 8.36902 4.53559 0.002873 -0.003573 -0.001513
14.54819 9.34090 5.81425 -0.046006 -0.002199 0.031781
11.30593 14.37825 10.25397 0.004313 0.001787 -0.001817
10.34537 12.91660 10.09601 -0.058620 -0.017335 -0.027888
10.39668 13.75891 11.64091 -0.047674 0.013338 0.023511
15.62077 13.91922 2.26714 0.029840 0.016614 -0.010482
15.96744 12.31060 2.93405 0.082814 -0.044357 0.012154
14.52419 12.55257 1.95213 -0.051832 -0.019072 -0.030055
13.34970 14.41637 12.71123 0.039579 -0.027773 0.011591
12.96678 16.12814 12.96639 0.006217 0.002948 0.002053
11.74160 15.03215 12.34394 -0.173303 -0.031689 0.013593
3.45684 11.65538 6.29886 -0.125641 -0.033661 -0.046792
5.22052 11.60230 6.11423 0.088422 -0.025390 -0.046894
4.48368 11.45975 7.72979 0.002650 -0.007143 -0.000361
9.13039 8.06085 9.41901 0.154610 -0.009037 0.047392
8.05375 9.19325 8.57971 -0.000972 0.003756 0.002291
7.45794 8.22532 9.94836 -0.053699 0.002323 0.042729
13.29327 16.44363 4.03734 0.007809 -0.000788 -0.003706
14.16640 17.02559 2.61179 0.135977 0.003321 -0.049669
12.91913 0.90429 3.37981 -0.007931 0.005261 0.002495
13.61572 3.95142 6.20388 -0.004186 -0.000378 -0.003374
13.61557 4.75757 4.63492 -0.010607 -0.002817 0.003048
12.83770 3.16606 4.80545 -0.103340 -0.039827 -0.017712
15.74516 6.68674 7.02264 -0.000805 0.007740 0.014776
10.95383 6.33329 8.15093 -0.077810 -0.036217 0.024495
0.67390 9.22542 8.95083 0.061782 0.031799 -0.012842
16.03886 11.86266 11.11039 0.002730 0.003086 -0.001238
10.07437 9.17659 13.40915 0.000915 0.002575 0.002169
9.08596 6.43664 16.41431 0.018636 -0.006258 -0.009546
14.95681 6.92147 0.63690 0.113260 -0.088612 -0.029283
10.61892 7.71313 15.43806 -0.075421 0.044656 -0.007933
11.98838 7.08627 14.47788 0.051749 0.007044 -0.040076
10.83777 5.94964 15.20642 -0.038778 -0.024756 -0.010504
-----------------------------------------------------------------------------------
total drift: 0.063375 -0.051906 0.065534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9312315994 eV
energy without entropy= -2279.9548756810 energy(sigma->0) = -2279.93911296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4632226E-01 (-0.1002459E+01)
number of electron 1204.0000434 magnetization
augmentation part 54.0500121 magnetization
free energy = -0.227988491112E+04 energy without entropy= -0.227990846838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2244409E-01 (-0.3778779E-01)
number of electron 1204.0000434 magnetization
augmentation part 54.0597280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
0.9318
free energy = -0.227990735520E+04 energy without entropy= -0.227993088107E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7283900E-02 (-0.1680563E-02)
number of electron 1204.0000434 magnetization
augmentation part 54.0556460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
1.0328 1.7627
free energy = -0.227990007130E+04 energy without entropy= -0.227992355734E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2050644E-02 (-0.1510190E-02)
number of electron 1204.0000434 magnetization
augmentation part 54.0553416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2375
1.9076 0.9025 0.9025
free energy = -0.227989802066E+04 energy without entropy= -0.227992148579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2791326E-03 (-0.2749119E-03)
number of electron 1204.0000434 magnetization
augmentation part 54.0549654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
2.3635 1.0896 1.0896 0.7566
free energy = -0.227989774153E+04 energy without entropy= -0.227992120239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4953111E-04 (-0.1530200E-03)
number of electron 1204.0000434 magnetization
augmentation part 54.0560583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.3690 1.0624 1.0624 0.8668 0.8668
free energy = -0.227989769200E+04 energy without entropy= -0.227992114741E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3831270E-04 (-0.2113229E-04)
number of electron 1204.0000434 magnetization
augmentation part 54.0551641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
2.4090 1.0235 1.0235 1.2433 1.2433 0.6726
free energy = -0.227989765368E+04 energy without entropy= -0.227992110509E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2862238E-04 (-0.1371184E-04)
number of electron 1204.0000434 magnetization
augmentation part 54.0556101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.4985 1.6538 0.9406 0.9406 1.3280 1.0261 0.7391
free energy = -0.227989762506E+04 energy without entropy= -0.227992107363E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1577912E-04 (-0.1399289E-05)
number of electron 1204.0000434 magnetization
augmentation part 54.0554299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
2.6923 2.0557 0.9699 0.9699 1.2001 1.0401 1.0401 0.7089
free energy = -0.227989760928E+04 energy without entropy= -0.227992105400E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.6368922E-05 (-0.1506837E-05)
number of electron 1204.0000434 magnetization
augmentation part 54.0554299 magnetization
free energy = -0.227989760291E+04 energy without entropy= -0.227992104584E+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 -89.4821 2 -89.9198 3 -90.2927 4 -88.6193 5 -89.5908
6 -88.8882 7 -89.9633 8 -89.2322 9 -89.2294 10 -88.7867
11 -89.0302 12 -88.8168 13 -89.3688 14 -88.6931 15 -88.5556
16 -89.8369 17 -89.8403 18 -90.1130 19 -90.9380 20 -89.5377
21 -88.6304 22 -89.4139 23 -88.9475 24 -88.1206 25 -90.0848
26 -89.0214 27 -89.2678 28 -90.0080 29 -89.0417 30 -89.1475
31 -87.6091 32 -89.1348 33 -89.3181 34 -89.0839 35 -89.9831
36 -88.7807 37 -88.4933 38 -89.2552 39 -87.9224 40 -90.6257
41 -91.3434 42 -90.9161 43 -90.0584 44 -88.9705 45 -89.8192
46 -89.1518 47 -90.0631 48 -88.5033 49 -90.4696 50 -89.1357
51 -88.8475 52 -89.2549 53 -88.4866 54 -89.3147 55 -89.4263
56 -89.2388 57 -89.1996 58 -88.9330 59 -89.0216 60 -89.3632
61 -89.4444 62 -89.4377 63 -89.6630 64 -89.7568 65 -88.0513
66 -90.3824 67 -90.1640 68 -89.2633 69 -89.7734 70 -54.0445
71 -54.2500 72 -52.8077 73 -53.3800 74 -52.8351 75 -53.3010
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81 -53.3423 82 -53.2246 83 -52.8866 84 -52.7628 85 -53.0662
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91 -52.7830 92 -53.3447 93 -51.8637 94 -53.3800 95 -54.2017
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101 -54.3434 102 -53.1394 103 -53.0756 104 -53.1262 105 -53.3589
106 -53.3270 107 -52.5256 108 -52.8650 109 -52.6851 110 -52.5183
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116 -53.7164 117 -53.1532 118 -52.6209 119 -53.3437 120 -52.8292
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126 -53.5893 127 -53.3581 128 -54.0193 129 -75.2755 130 -74.9963
131 -75.2412 132 -75.4133 133 -75.0856 134 -75.3736 135 -74.9111
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161 -74.3504 162 -75.1662 163 -71.4691 164 -74.3957 165 -74.9402
166 -75.0062 167 -75.3489 168 -74.8367 169 -75.3712 170 -74.9607
171 -75.2071 172 -74.8827 173 -75.2592 174 -74.9237 175 -75.1184
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376 -38.9070 377 -39.6285 378 -36.2670 379 -36.4339 380 -36.1559
E-fermi : 0.8542 XC(G=0): -7.2182 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5270.89851 -8339.43674 -4941.30804 651.57579 -1737.96349 940.65476
Hartree 13031.95695 10423.87600 12486.74494 418.73767 -1738.33906 450.47005
E(xc) -4968.45450 -4970.11443 -4967.20150 1.46170 0.60659 1.37427
Local -22735.73716-17082.76196-22419.77706 -1036.32574 3528.62071 -1315.77138
n-local -579.67236 -575.17838 -535.42251 -12.42552 -4.00872 6.83704
augment 255.49099 256.25728 245.43375 0.63555 -2.25978 -5.10187
Kinetic 19062.94317 19118.19140 18896.49744 -20.36109 -36.85079 -105.16570
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -189.6673257 -154.4627434 -220.3288975 3.2983529 9.8054796 -26.7028374
in kB -60.5463057 -49.3081686 -70.3342061 1.0529124 3.1301415 -8.5241786
external PRESSURE = -60.0628935 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.168E+02 0.185E+02 0.257E+02 -.291E-12 0.109E-11 0.302E-12 0.169E+02 -.185E+02 -.256E+02 0.109E-01 0.149E-02 -.175E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68465 1.48059 17.07261 -0.121025 -0.052809 -0.115757
4.48518 1.47469 6.58962 0.072873 -0.049899 0.065500
16.79037 4.72394 0.68860 -0.008860 -0.037566 0.002666
5.30757 4.12142 5.05347 0.032510 -0.014617 0.060715
1.69499 1.81294 9.00923 -0.078201 -0.014760 -0.103897
4.79321 1.79672 13.45224 0.233548 -0.026555 0.201234
1.63049 4.66477 10.60678 0.004687 0.049727 0.129402
4.60769 4.61493 11.99521 -0.087282 0.052480 -0.048984
0.29848 7.88465 17.00590 0.165466 -0.025141 0.013220
4.32525 7.12856 6.14828 0.010844 0.018746 0.046765
1.15784 10.23383 2.22959 -0.001912 -0.029579 0.007067
4.18304 9.48727 3.76575 0.145028 0.015521 -0.098828
1.47532 6.43944 7.93716 -0.136748 0.142598 -0.003070
4.93307 6.83754 14.42372 -0.046946 -0.006518 0.050297
5.05933 9.97799 13.86023 0.028562 0.014822 -0.011084
1.37689 13.25103 0.05342 -0.030677 0.004741 -0.032499
4.46974 13.77567 7.05036 0.025978 0.095193 0.091759
1.68233 15.88320 2.19269 -0.055436 -0.029974 0.101667
4.11117 15.98367 4.65617 -0.001515 -0.011424 -0.076164
1.46583 14.59743 7.97993 0.080121 -0.106579 0.021368
4.40630 13.02550 14.78454 0.117440 -0.017682 0.075604
1.60139 16.18475 10.72182 0.009451 -0.051754 0.085274
4.62297 15.86646 12.37980 -0.006369 -0.085387 -0.105642
6.87123 2.10118 15.69589 0.091351 0.089967 0.093668
9.93569 1.59567 6.53789 -0.070594 -0.021367 0.089127
7.02422 5.23670 2.94208 -0.044434 -0.223694 0.111071
9.70044 4.05760 4.28515 -0.087956 0.005498 -0.135816
7.23416 1.45496 8.43839 -0.007919 -0.044063 -0.185914
9.83221 2.03743 14.61685 -0.024022 0.026077 0.079774
7.48322 4.33566 9.99302 0.112746 0.006167 0.090123
9.75673 4.37035 12.43776 -0.008611 0.089131 0.064950
7.17865 6.99846 0.33106 0.393311 -0.015083 -0.106777
9.93503 7.34785 5.65310 0.013375 -0.013146 0.237425
6.95339 9.88538 2.01200 -0.036005 -0.013763 0.106025
9.69501 10.16887 3.89407 -0.123649 0.077968 -0.130117
7.61181 6.85209 7.90377 -0.036558 0.019268 -0.057894
7.59979 11.17428 11.31571 0.064086 0.011081 0.018514
10.22345 11.37089 12.86923 -0.141439 0.072966 -0.183450
7.15344 12.19024 16.60790 -0.020929 0.015282 0.013518
10.19538 13.24590 6.58569 -0.037399 -0.001481 0.033752
7.08887 15.96702 3.32418 -0.392740 0.036865 0.450620
9.94766 15.98338 4.70214 -0.078835 -0.004026 -0.036473
7.43638 13.64378 8.62170 -0.023671 -0.029185 -0.060106
10.17849 13.78856 14.77142 0.029457 -0.022352 0.082565
7.32572 16.14163 10.59889 -0.140390 -0.081008 0.190390
9.53970 16.50236 13.01944 0.034379 0.045232 -0.141174
12.27934 1.15001 16.72085 -0.049935 0.034209 -0.071062
15.88577 1.31147 7.52561 0.114009 0.107389 0.090609
14.00158 3.25380 1.49105 -0.054522 -0.031862 -0.075373
15.30845 2.98754 4.65430 0.013590 0.151324 0.045253
12.84857 1.79644 8.96397 0.034720 0.038321 -0.005451
15.38410 0.14781 15.57517 -0.097289 0.052619 -0.020109
12.96170 3.86146 11.43430 -0.005505 0.111214 -0.010284
15.82305 5.01759 12.27304 -0.059158 -0.007997 -0.103085
13.19899 8.02525 16.96604 -0.060003 -0.074973 0.026179
16.91538 5.51643 5.57534 -0.153740 0.143715 0.281866
12.07512 10.55532 1.53511 0.042604 0.039735 0.130616
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16.89796 15.72444 16.79303 -0.241904 0.074025 0.011794
15.22557 15.09697 16.85336 -0.004026 0.036810 -0.000739
15.67099 16.50827 0.64466 -0.019357 0.032772 0.044266
14.21590 2.03514 12.57714 -0.121963 0.099174 0.030511
13.38831 3.09261 13.75068 0.005722 0.034815 0.060887
12.43726 1.91062 12.82501 0.085732 0.089917 -0.001520
0.93690 7.53957 4.64737 0.016672 0.023835 0.013844
1.39248 6.07823 3.73379 -0.071298 0.067131 0.058212
16.85804 6.82390 3.48576 0.052703 -0.021079 0.082029
14.50518 9.91112 4.13013 0.001230 -0.027271 0.026360
15.29501 8.36884 4.53552 0.002764 -0.062497 -0.017432
14.54597 9.34079 5.81578 -0.011178 -0.010096 -0.022749
11.30614 14.37834 10.25388 0.006041 0.035881 -0.015933
10.34255 12.91577 10.09466 0.027948 0.051614 0.053865
10.39438 13.75955 11.64204 -0.001077 -0.003961 -0.029520
15.62220 13.92002 2.26664 0.013758 0.010313 -0.002725
15.97144 12.30846 2.93464 -0.077103 0.086067 -0.025381
14.52169 12.55165 1.95068 0.018674 0.031021 0.044867
13.35161 14.41503 12.71179 0.015152 0.021013 -0.012912
12.96708 16.12828 12.96648 0.022303 0.046311 0.028398
11.73324 15.03062 12.34460 0.256150 0.064613 0.001423
3.45078 11.65376 6.29660 0.153584 0.060230 0.090560
5.22479 11.60107 6.11197 -0.072054 0.045713 0.082805
4.48381 11.45941 7.72977 0.008472 -0.017372 0.053830
9.13785 8.06041 9.42130 -0.196390 0.037003 -0.075288
8.05371 9.19343 8.57982 -0.013573 0.049904 -0.028500
7.45535 8.22543 9.95042 0.014303 0.005951 -0.053718
13.29365 16.44360 4.03716 0.009087 -0.030974 0.058151
14.17296 17.02575 2.60939 -0.143428 0.000882 0.092698
12.91875 0.90455 3.37993 -0.020042 0.044099 0.019845
13.61552 3.95140 6.20372 -0.009764 0.022456 0.075351
13.61506 4.75743 4.63507 -0.016202 0.066818 -0.021110
12.83272 3.16414 4.80460 0.062491 0.082409 0.044476
15.74512 6.68712 7.02335 0.004823 0.028048 0.041379
10.95008 6.33154 8.15211 0.044763 0.070996 -0.040180
0.67689 9.22695 8.95021 0.000617 -0.052947 0.014432
16.03899 11.86281 11.11033 -0.019278 0.035976 -0.099324
10.07442 9.17672 13.40925 0.000394 -0.029774 -0.007203
9.08686 6.43634 16.41385 0.058174 -0.106614 -0.163844
14.96227 6.91719 0.63549 -0.260696 0.178131 0.132496
10.61528 7.71528 15.43767 0.029302 -0.069471 -0.013631
11.99088 7.08661 14.47595 -0.019353 -0.018932 0.051928
10.83590 5.94845 15.20591 -0.030201 -0.014632 -0.013791
-----------------------------------------------------------------------------------
total drift: 0.088629 -0.032674 0.063790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.8976029132 eV
energy without entropy= -2279.9210458356 energy(sigma->0) = -2279.90541722
d Force =-0.3213056E-01[-0.188E+00, 0.123E+00] d Energy =-0.3362869E-01 0.150E-02
d Force = 0.4972800E+02[ 0.492E+02, 0.502E+02] d Ewald = 0.4972607E+02 0.192E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.033629 1 .order 0.032131 -0.123360 0.187621
(g-gl).g = 0.123E+00 g.g = 0.123E+00 gl.gl = 0.000E+00
g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.38981 (harmonic = 0.39668) maximal distance =0.00425048
next E = -2279.955186 (d E = -0.02395)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5278052E-01 (-0.3729930E+00)
number of electron 1204.0000432 magnetization
augmentation part 54.0938672 magnetization
free energy = -0.227995038981E+04 energy without entropy= -0.227997385571E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8323373E-02 (-0.1389765E-01)
number of electron 1204.0000432 magnetization
augmentation part 54.0884147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
0.9382
free energy = -0.227995871318E+04 energy without entropy= -0.227998219378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2675047E-02 (-0.6185315E-03)
number of electron 1204.0000432 magnetization
augmentation part 54.0900186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
1.0212 1.8011
free energy = -0.227995603813E+04 energy without entropy= -0.227997953989E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7022373E-03 (-0.5738886E-03)
number of electron 1204.0000432 magnetization
augmentation part 54.0895520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2306
1.9202 0.8859 0.8859
free energy = -0.227995533590E+04 energy without entropy= -0.227997885124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1011866E-03 (-0.1021760E-03)
number of electron 1204.0000432 magnetization
augmentation part 54.0899847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3116
2.3378 1.0775 1.0775 0.7535
free energy = -0.227995523471E+04 energy without entropy= -0.227997875284E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1415815E-04 (-0.5776154E-04)
number of electron 1204.0000432 magnetization
augmentation part 54.0892698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
2.3585 1.0548 1.0548 0.8577 0.8577
free energy = -0.227995522055E+04 energy without entropy= -0.227997874275E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1374414E-04 (-0.7670199E-05)
number of electron 1204.0000432 magnetization
augmentation part 54.0898939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
2.4014 1.0123 1.0123 1.2410 1.2410 0.6730
free energy = -0.227995520681E+04 energy without entropy= -0.227997873185E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1083665E-04 (-0.4647560E-05)
number of electron 1204.0000432 magnetization
augmentation part 54.0896629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.4960 1.5987 1.3684 0.9396 0.9396 1.0207 0.7401
free energy = -0.227995519597E+04 energy without entropy= -0.227997872335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.5541719E-05 (-0.5479647E-06)
number of electron 1204.0000432 magnetization
augmentation part 54.0896629 magnetization
free energy = -0.227995519043E+04 energy without entropy= -0.227997872123E+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 -89.4653 2 -89.9262 3 -90.2751 4 -88.6244 5 -89.5941
6 -88.8621 7 -89.9667 8 -89.2191 9 -89.2207 10 -88.7886
11 -89.0189 12 -88.8147 13 -89.3681 14 -88.6831 15 -88.5489
16 -89.8270 17 -89.8566 18 -90.1066 19 -90.9587 20 -89.5499
21 -88.6188 22 -89.4292 23 -88.9566 24 -88.1388 25 -90.0794
26 -89.0132 27 -89.2570 28 -90.0136 29 -89.0524 30 -89.1284
31 -87.6189 32 -89.1108 33 -89.2958 34 -89.1009 35 -89.9690
36 -88.7908 37 -88.5024 38 -89.2458 39 -87.9275 40 -90.6164
41 -91.3385 42 -90.9148 43 -90.0673 44 -88.9594 45 -89.8183
46 -89.1502 47 -90.0685 48 -88.5043 49 -90.4601 50 -89.1129
51 -88.8441 52 -89.2656 53 -88.5003 54 -89.3162 55 -89.4170
56 -89.2313 57 -89.1970 58 -88.9299 59 -89.0021 60 -89.3565
61 -89.4298 62 -89.4342 63 -89.6667 64 -89.7456 65 -88.0406
66 -90.3756 67 -90.1613 68 -89.2567 69 -89.7776 70 -54.0192
71 -54.2271 72 -52.8020 73 -53.3767 74 -52.8204 75 -53.2884
76 -53.0410 77 -53.0250 78 -54.7134 79 -52.6901 80 -52.9220
81 -53.3315 82 -53.1994 83 -52.8706 84 -52.7814 85 -53.0552
86 -53.1687 87 -52.1935 88 -52.4221 89 -53.6317 90 -53.0397
91 -52.7658 92 -53.3427 93 -51.8535 94 -53.3516 95 -54.1760
96 -52.8209 97 -53.3813 98 -53.0742 99 -53.3344 100 -53.2195
101 -54.3513 102 -53.1113 103 -53.0594 104 -53.1136 105 -53.3369
106 -53.3140 107 -52.5312 108 -52.8487 109 -52.6811 110 -52.5028
111 -53.1013 112 -52.3910 113 -51.5541 114 -54.5080 115 -52.8049
116 -53.7082 117 -53.1448 118 -52.6128 119 -53.3232 120 -52.8340
121 -52.7621 122 -53.1312 123 -52.6182 124 -53.0779 125 -52.5914
126 -53.5753 127 -53.3529 128 -54.0248 129 -75.2744 130 -75.0094
131 -75.2779 132 -75.4059 133 -75.0506 134 -75.3578 135 -74.8907
136 -75.2171 137 -75.6810 138 -76.4993 139 -75.1532 140 -74.9034
141 -75.5404 142 -75.5370 143 -74.5986 144 -75.6509 145 -75.9416
146 -75.6323 147 -75.9460 148 -77.2528 149 -76.0695 150 -75.5220
151 -75.5067 152 -75.2979 153 -75.1057 154 -75.1805 155 -75.5398
156 -75.5220 157 -75.2567 158 -75.6131 159 -75.5499 160 -75.4159
161 -74.3491 162 -75.1436 163 -71.4825 164 -74.4030 165 -74.9587
166 -74.9750 167 -75.3156 168 -74.8190 169 -75.3802 170 -74.9886
171 -75.2220 172 -74.8686 173 -75.2395 174 -74.9066 175 -75.1266
176 -75.1023 177 -74.6275 178 -73.4830 179 -76.0370 180 -75.9848
181 -76.0839 182 -77.2446 183 -75.6335 184 -75.5182 185 -75.1713
186 -75.3778 187 -75.0582 188 -75.3583 189 -74.1584 190 -75.8152
191 -76.4788 192 -75.6992 193 -74.8572 194 -75.4872 195 -75.0035
196 -75.3718 197 -75.4459 198 -75.3959 199 -75.4769 200 -75.3407
201 -75.2267 202 -75.0942 203 -75.4589 204 -75.3694 205 -75.4172
206 -75.3433 207 -75.1425 208 -75.6132 209 -75.5924 210 -75.3635
211 -75.4079 212 -75.4930 213 -75.3388 214 -75.3052 215 -75.5218
216 -75.1489 217 -36.7619 218 -35.8032 219 -35.1255 220 -36.9588
221 -35.7390 222 -37.0322 223 -35.1287 224 -35.0203 225 -35.4325
226 -34.8876 227 -33.9538 228 -35.2588 229 -37.6390 230 -35.2011
231 -35.4021 232 -35.3848 233 -36.6298 234 -36.6095 235 -35.5916
236 -35.9800 237 -35.3965 238 -37.6481 239 -37.9717 240 -36.9026
241 -37.1566 242 -36.7037 243 -37.0639 244 -37.0015 245 -37.0047
246 -36.5517 247 -36.7802 248 -37.2056 249 -37.0651 250 -36.5448
251 -36.8622 252 -36.8977 253 -37.0705 254 -36.1619 255 -36.1055
256 -36.8456 257 -36.9803 258 -36.4338 259 -37.1119 260 -36.0689
261 -37.3231 262 -38.0659 263 -36.8422 264 -37.2303 265 -36.9650
266 -37.0935 267 -37.1346 268 -36.9944 269 -36.8258 270 -37.2005
271 -37.2810 272 -36.9333 273 -37.7225 274 -37.9311 275 -36.9504
276 -37.1666 277 -36.8157 278 -37.2092 279 -36.9353 280 -37.0295
281 -36.4796 282 -36.5861 283 -37.2273 284 -37.0571 285 -36.7237
286 -36.7809 287 -36.8091 288 -37.0897 289 -36.1367 290 -36.5868
291 -36.8649 292 -36.9804 293 -36.3378 294 -37.0379 295 -36.1001
296 -37.3894 297 -38.2145 298 -36.8844 299 -37.0999 300 -36.9027
301 -37.1006 302 -37.2501 303 -36.9987 304 -36.9835 305 -37.1541
306 -37.3909 307 -37.1460 308 -36.5528 309 -36.5296 310 -36.6422
311 -36.7664 312 -36.6998 313 -36.7898 314 -36.5798 315 -36.5843
316 -36.6389 317 -36.3053 318 -36.1747 319 -36.4811 320 -37.0302
321 -36.9432 322 -37.1292 323 -36.3183 324 -36.4361 325 -36.3939
326 -35.5228 327 -35.5157 328 -35.4915 329 -37.6873 330 -38.0614
331 -38.0192 332 -36.8419 333 -36.7008 334 -36.8064 335 -37.5463
336 -37.4218 337 -37.1653 338 -37.1025 339 -37.1129 340 -37.2813
341 -36.4614 342 -36.5580 343 -36.4235 344 -37.1471 345 -37.1941
346 -37.2274 347 -36.6326 348 -36.6574 349 -36.6088 350 -36.6832
351 -36.5848 352 -36.5278 353 -36.9922 354 -36.9283 355 -36.9037
356 -36.5193 357 -36.6177 358 -36.4604 359 -36.8117 360 -36.8329
361 -36.9803 362 -36.3999 363 -36.5040 364 -36.4802 365 -37.3888
366 -37.5827 367 -37.5199 368 -37.1212 369 -37.1878 370 -37.3002
371 -39.1679 372 -36.6685 373 -36.9755 374 -39.7267 375 -39.5482
376 -38.9265 377 -39.7043 378 -36.3039 379 -36.4624 380 -36.1694
E-fermi : 0.8386 XC(G=0): -7.2160 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6570 2.00000
2 -21.2145 2.00000
3 -20.6482 2.00000
4 -20.5124 2.00000
5 -20.4979 2.00000
6 -20.3966 2.00000
7 -20.3391 2.00000
8 -20.2589 2.00000
9 -20.2356 2.00000
10 -20.2028 2.00000
11 -20.1847 2.00000
12 -20.1581 2.00000
13 -20.1336 2.00000
14 -20.0959 2.00000
15 -20.0950 2.00000
16 -20.0732 2.00000
17 -20.0172 2.00000
18 -19.9168 2.00000
19 -19.8688 2.00000
20 -19.8238 2.00000
21 -19.7986 2.00000
22 -19.7699 2.00000
23 -19.7366 2.00000
24 -19.7137 2.00000
25 -19.6940 2.00000
26 -19.6689 2.00000
27 -19.6472 2.00000
28 -19.6337 2.00000
29 -19.6197 2.00000
30 -19.6106 2.00000
31 -19.5770 2.00000
32 -19.5537 2.00000
33 -19.5039 2.00000
34 -19.4767 2.00000
35 -19.4627 2.00000
36 -19.4367 2.00000
37 -19.4099 2.00000
38 -19.3871 2.00000
39 -19.3399 2.00000
40 -19.3213 2.00000
41 -19.2989 2.00000
42 -19.2940 2.00000
43 -19.2738 2.00000
44 -19.2710 2.00000
45 -19.2247 2.00000
46 -19.2210 2.00000
47 -19.1868 2.00000
48 -19.1811 2.00000
49 -19.1752 2.00000
50 -19.1370 2.00000
51 -19.1325 2.00000
52 -19.1189 2.00000
53 -19.1009 2.00000
54 -19.0765 2.00000
55 -19.0652 2.00000
56 -19.0410 2.00000
57 -19.0284 2.00000
58 -19.0100 2.00000
59 -19.0045 2.00000
60 -18.9861 2.00000
61 -18.9595 2.00000
62 -18.9408 2.00000
63 -18.9380 2.00000
64 -18.9331 2.00000
65 -18.9004 2.00000
66 -18.8569 2.00000
67 -18.8517 2.00000
68 -18.8462 2.00000
69 -18.8384 2.00000
70 -18.8035 2.00000
71 -18.7775 2.00000
72 -18.7603 2.00000
73 -18.7577 2.00000
74 -18.7230 2.00000
75 -18.6945 2.00000
76 -18.6551 2.00000
77 -18.6264 2.00000
78 -18.6189 2.00000
79 -18.6056 2.00000
80 -18.5622 2.00000
81 -18.4729 2.00000
82 -18.3461 2.00000
83 -18.3157 2.00000
84 -18.2778 2.00000
85 -18.0547 2.00000
86 -17.9511 2.00000
87 -17.1409 2.00000
88 -15.1004 2.00000
89 -13.6190 2.00000
90 -13.5560 2.00000
91 -13.2301 2.00000
92 -13.0410 2.00000
93 -12.9463 2.00000
94 -12.8434 2.00000
95 -12.7646 2.00000
96 -12.7313 2.00000
97 -12.7267 2.00000
98 -12.6676 2.00000
99 -12.6171 2.00000
100 -12.5565 2.00000
101 -12.5178 2.00000
102 -12.4771 2.00000
103 -12.4547 2.00000
104 -12.4158 2.00000
105 -12.3923 2.00000
106 -12.3658 2.00000
107 -12.3319 2.00000
108 -12.3007 2.00000
109 -12.2781 2.00000
110 -12.2599 2.00000
111 -12.2162 2.00000
112 -12.2100 2.00000
113 -12.1820 2.00000
114 -12.1294 2.00000
115 -12.1258 2.00000
116 -12.0964 2.00000
117 -12.0901 2.00000
118 -12.0541 2.00000
119 -12.0360 2.00000
120 -11.9880 2.00000
121 -11.9719 2.00000
122 -11.9379 2.00000
123 -11.9057 2.00000
124 -11.8938 2.00000
125 -11.8769 2.00000
126 -11.8576 2.00000
127 -11.8302 2.00000
128 -11.8240 2.00000
129 -11.8139 2.00000
130 -11.7704 2.00000
131 -11.7451 2.00000
132 -11.7143 2.00000
133 -11.7042 2.00000
134 -11.6671 2.00000
135 -11.6077 2.00000
136 -11.5869 2.00000
137 -11.5746 2.00000
138 -11.5635 2.00000
139 -11.5117 2.00000
140 -11.4988 2.00000
141 -11.4233 2.00000
142 -11.3953 2.00000
143 -11.3731 2.00000
144 -11.3027 2.00000
145 -11.1603 2.00000
146 -11.0343 2.00000
147 -11.0306 2.00000
148 -10.6200 2.00000
149 -10.4673 2.00000
150 -10.3698 2.00000
151 -10.1357 2.00000
152 -10.0877 2.00000
153 -10.0502 2.00000
154 -9.8709 2.00000
155 -9.8221 2.00000
156 -9.8085 2.00000
157 -9.7669 2.00000
158 -9.6360 2.00000
159 -9.5842 2.00000
160 -9.4723 2.00000
161 -9.4591 2.00000
162 -9.3839 2.00000
163 -9.3609 2.00000
164 -9.3196 2.00000
165 -9.2881 2.00000
166 -9.1797 2.00000
167 -9.1652 2.00000
168 -9.1464 2.00000
169 -9.0618 2.00000
170 -8.9690 2.00000
171 -8.9588 2.00000
172 -8.9040 2.00000
173 -8.8650 2.00000
174 -8.8183 2.00000
175 -8.7857 2.00000
176 -8.7148 2.00000
177 -8.6787 2.00000
178 -8.6317 2.00000
179 -8.5677 2.00000
180 -8.4281 2.00000
181 -8.3834 2.00000
182 -8.3128 2.00000
183 -8.2631 2.00000
184 -8.2017 2.00000
185 -8.1691 2.00000
186 -8.1561 2.00000
187 -8.0781 2.00000
188 -8.0637 2.00000
189 -8.0150 2.00000
190 -7.9642 2.00000
191 -7.9431 2.00000
192 -7.8973 2.00000
193 -7.8216 2.00000
194 -7.7639 2.00000
195 -7.7226 2.00000
196 -7.6845 2.00000
197 -7.6458 2.00000
198 -7.6128 2.00000
199 -7.5719 2.00000
200 -7.5479 2.00000
201 -7.5194 2.00000
202 -7.4980 2.00000
203 -7.4643 2.00000
204 -7.4176 2.00000
205 -7.3927 2.00000
206 -7.3243 2.00000
207 -7.3155 2.00000
208 -7.2763 2.00000
209 -7.2479 2.00000
210 -7.2313 2.00000
211 -7.1920 2.00000
212 -7.1689 2.00000
213 -7.1250 2.00000
214 -7.1036 2.00000
215 -7.0749 2.00000
216 -7.0395 2.00000
217 -7.0115 2.00000
218 -6.9721 2.00000
219 -6.9468 2.00000
220 -6.9069 2.00000
221 -6.8699 2.00000
222 -6.7942 2.00000
223 -6.7657 2.00000
224 -6.7311 2.00000
225 -6.6900 2.00000
226 -6.6757 2.00000
227 -6.6674 2.00000
228 -6.6484 2.00000
229 -6.6337 2.00000
230 -6.5890 2.00000
231 -6.5703 2.00000
232 -6.5187 2.00000
233 -6.4718 2.00000
234 -6.4676 2.00000
235 -6.3827 2.00000
236 -6.3456 2.00000
237 -6.3173 2.00000
238 -6.2939 2.00000
239 -6.2113 2.00000
240 -6.1553 2.00000
241 -6.1381 2.00000
242 -6.1088 2.00000
243 -6.0819 2.00000
244 -6.0523 2.00000
245 -6.0290 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5199.57742 -8370.29191 -4951.55428 653.20004 -1736.97312 942.70203
Hartree 13045.69991 10427.76120 12494.97613 419.63179 -1739.87202 450.96127
E(xc) -4969.81652 -4971.16988 -4968.30247 1.45807 0.60022 1.36864
Local -22810.43304-17060.44846-22420.33588 -1038.83248 3529.55444 -1318.22287
n-local -577.59771 -579.51907 -538.35283 -12.38329 -3.80537 6.93135
augment 255.13617 256.52777 245.57518 0.63897 -2.26823 -5.09088
Kinetic 19066.84468 19126.96954 18903.58341 -20.26654 -37.14284 -105.10420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -175.0398450 -155.4667267 -219.7066452 3.4465694 10.0930726 -26.4546637
in kB -55.8768672 -49.6286639 -70.1355684 1.1002267 3.2219480 -8.4449557
external PRESSURE = -58.5470332 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.161E+02 0.203E+02 -.435E+02 0.167E+02 -.233E+02 0.481E+02 -.513E+00 0.291E+01 -.461E+01 -.482E-04 -.619E-04 -.990E-04
-.527E+02 0.303E+01 0.973E+01 0.575E+02 -.310E+01 -.122E+02 -.478E+01 0.707E-01 0.244E+01 -.478E-04 -.340E-04 -.303E-03
0.884E+01 -.456E+02 -.186E+02 -.102E+02 0.506E+02 0.199E+02 0.138E+01 -.502E+01 -.135E+01 -.244E-03 0.161E-03 -.256E-03
0.107E+02 -.222E+02 -.430E+02 -.110E+02 0.232E+02 0.484E+02 0.383E+00 -.943E+00 -.543E+01 0.251E-03 0.755E-03 0.660E-03
0.998E+01 -.533E+02 0.199E+02 -.104E+02 0.582E+02 -.223E+02 0.391E+00 -.491E+01 0.233E+01 0.891E-04 0.585E-03 0.474E-03
0.342E+02 0.185E+02 0.171E+02 -.384E+02 -.215E+02 -.186E+02 0.423E+01 0.294E+01 0.152E+01 -.550E-04 0.392E-03 0.147E-03
0.230E+02 -.578E+02 -.645E+02 -.215E+02 0.623E+02 0.709E+02 -.151E+01 -.448E+01 -.639E+01 -.150E-03 0.406E-03 0.745E-03
0.778E+01 0.237E+02 -.407E+02 -.116E+02 -.271E+02 0.431E+02 0.377E+01 0.335E+01 -.239E+01 0.726E-03 0.183E-03 0.356E-03
-.336E+02 -.597E+02 -.103E+02 0.371E+02 0.640E+02 0.914E+01 -.340E+01 -.431E+01 0.114E+01 -.508E-03 -.215E-04 0.118E-03
-.222E+02 -.228E+01 0.911E+02 0.210E+02 0.495E+01 -.989E+02 0.119E+01 -.266E+01 0.780E+01 0.708E-03 -.254E-03 -.518E-03
0.213E+01 0.103E+03 0.408E+02 -.227E+01 -.110E+03 -.442E+02 0.144E+00 0.760E+01 0.335E+01 -.412E-04 -.818E-03 -.106E-03
-.287E+02 0.487E+02 0.640E+02 0.313E+02 -.529E+02 -.709E+02 -.257E+01 0.412E+01 0.676E+01 0.281E-03 -.286E-03 0.236E-03
-.569E+02 0.480E+02 0.107E+02 0.630E+02 -.524E+02 -.132E+02 -.617E+01 0.441E+01 0.260E+01 -.495E-03 0.419E-04 0.841E-04
0.370E+02 -.319E+02 0.124E+02 -.409E+02 0.361E+02 -.121E+02 0.387E+01 -.417E+01 -.383E+00 -.260E-03 -.753E-03 0.104E-03
-.205E+02 -.289E+01 0.602E+02 0.237E+02 0.379E+01 -.647E+02 -.309E+01 -.902E+00 0.448E+01 -.465E-03 -.642E-03 -.114E-03
0.186E+02 0.430E+02 0.102E+02 -.215E+02 -.480E+02 -.113E+02 0.282E+01 0.499E+01 0.104E+01 -.307E-03 -.377E-03 0.777E-06
-----------------------------------------------------------------------------------------------
-.165E+02 0.175E+02 0.274E+02 -.178E-12 -.136E-11 -.437E-12 0.166E+02 -.176E+02 -.274E+02 -.136E-01 -.209E-02 0.852E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68257 1.47964 17.06995 -0.006470 -0.002630 0.007811
4.48747 1.47421 6.59127 -0.017560 -0.010566 -0.007521
16.79004 4.72296 0.68804 0.003382 0.006093 0.012113
5.30888 4.12171 5.05454 -0.015661 -0.011899 -0.000040
1.69284 1.81270 9.00680 0.014862 -0.000965 0.011185
4.79526 1.79688 13.45559 0.052412 -0.014108 0.010937
1.63083 4.66562 10.60994 -0.006957 0.002179 -0.015614
4.60494 4.61552 11.99361 0.018008 0.007712 0.013557
0.30080 7.88391 17.00593 0.018784 0.007315 0.004945
4.32491 7.12893 6.14938 0.012122 -0.000931 -0.005594
1.15805 10.23305 2.23029 -0.004999 0.004392 -0.010648
4.18589 9.48758 3.76305 -0.004545 -0.000977 0.018023
1.47354 6.44145 7.93710 -0.019489 0.016135 0.000606
4.93188 6.83746 14.42514 0.004311 -0.001400 -0.009207
5.05900 9.97823 13.86014 0.017939 0.000906 -0.002716
1.37640 13.25120 0.05177 -0.001904 -0.001862 0.022804
4.46982 13.77688 7.05298 0.009047 0.012486 -0.018114
1.68206 15.88269 2.19437 -0.015523 -0.001585 0.005390
4.11303 15.98375 4.65349 -0.039584 -0.006325 0.024836
1.46734 14.59508 7.97924 0.004023 0.010231 0.022556
4.40899 13.02465 14.78643 -0.009871 0.012165 -0.008964
1.60143 16.18419 10.72383 0.002705 -0.008804 -0.008616
4.62393 15.86580 12.37720 -0.022003 -0.019929 0.010799
6.87267 2.10258 15.69540 0.005575 0.005856 0.047226
9.93402 1.59532 6.54007 0.007886 -0.003444 -0.008741
7.02461 5.23396 2.94407 -0.025731 -0.030139 -0.001770
9.69847 4.05781 4.28247 0.005689 -0.004933 0.001443
7.23429 1.45456 8.43487 -0.006098 -0.005341 -0.001294
9.83180 2.03750 14.61865 -0.000946 0.010122 -0.005376
7.48390 4.33573 9.99493 0.030712 0.000737 -0.005364
9.75733 4.37114 12.43734 -0.015053 0.018900 0.034703
7.18398 6.99820 0.33002 0.052433 -0.004086 -0.020280
9.93491 7.34777 5.65703 0.007858 -0.001596 0.014407
6.95260 9.88511 2.01512 0.001700 -0.001409 -0.022570
9.69313 10.16889 3.89058 -0.010647 0.027909 0.020609
7.61151 6.85261 7.90214 -0.008526 -0.003538 0.011425
7.60152 11.17468 11.31732 -0.012555 -0.004231 -0.028404
10.22141 11.37218 12.86607 -0.015125 0.001690 -0.007025
7.15241 12.19041 16.60712 0.013382 0.003423 0.021551
10.19502 13.24621 6.58760 -0.009978 -0.006913 -0.026081
7.08577 15.96720 3.33011 -0.098667 0.010717 0.054294
9.94459 15.98334 4.70056 0.033729 0.001568 0.018351
7.43552 13.64391 8.61970 0.006875 -0.013093 0.016014
10.17920 13.78803 14.77327 -0.002632 0.004625 -0.004190
7.32343 16.14070 10.60228 -0.009824 -0.012458 0.002140
9.53948 16.50247 13.01671 0.017754 0.015354 0.000576
12.27862 1.15066 16.71959 -0.005935 0.000718 -0.003082
15.88807 1.31304 7.52782 -0.004142 0.007940 -0.009311
14.00067 3.25322 1.49036 -0.003324 -0.000693 -0.015652
15.30814 2.99034 4.65547 0.011258 0.004215 -0.005826
12.85022 1.79691 8.96327 -0.019362 0.006917 0.012893
15.38275 0.14900 15.57567 -0.008403 -0.005127 -0.019833
12.96258 3.86344 11.43436 -0.019590 0.002612 -0.004931
15.82232 5.01682 12.26995 -0.010315 0.013920 0.022664
13.19946 8.02390 16.96569 -0.033509 -0.006670 0.016176
16.91410 5.51753 5.57820 -0.034230 0.034084 0.052689
12.07469 10.55522 1.53748 0.024859 0.016298 0.000143
16.71536 10.30856 5.16367 0.018295 -0.005086 0.013292
15.21894 8.16997 14.39243 -0.000613 -0.008475 -0.018985
12.30068 12.14172 11.09649 -0.003785 -0.012637 -0.011004
14.85423 11.26794 12.94371 0.056769 0.000051 -0.018789
12.56610 13.57280 16.83186 -0.012255 -0.003565 0.025611
15.95651 13.07594 6.79886 0.021857 -0.008688 -0.008711
11.89344 16.26007 2.01632 -0.021491 -0.003532 -0.015239
14.28759 13.41650 4.31026 -0.035462 -0.002228 0.005396
13.11055 13.25716 8.49187 0.006605 -0.001002 0.008573
15.58593 13.28273 15.27515 0.003067 0.000936 -0.024804
13.57273 15.77206 10.68004 0.002303 0.003338 -0.014429
16.10493 15.94974 12.73958 0.005184 -0.005658 0.012006
1.36251 0.56588 1.55318 0.028241 0.026210 -0.005720
0.89960 3.41449 0.01624 0.051051 0.006372 0.031130
4.01737 5.43021 5.37784 -0.041194 0.008046 0.013297
3.20920 2.14261 7.87243 0.016818 0.021718 0.013652
5.79275 5.02029 10.58636 -0.008612 0.005407 -0.020540
16.96670 9.11456 1.25759 -0.044404 0.015079 -0.010294
2.76905 9.21414 2.49883 0.001486 -0.010274 -0.011278
2.81829 7.56521 7.26816 0.000502 0.021636 -0.006490
17.06151 8.38804 9.18141 -0.069744 0.055618 -0.003679
3.97736 11.55862 13.55741 -0.070262 0.000525 0.021881
6.41969 10.12662 12.44555 0.003269 -0.027381 -0.011493
16.86857 8.50535 15.28241 0.036591 -0.010028 -0.015037
1.44379 12.02942 1.55249 0.036394 0.011433 0.013052
4.79523 14.80885 13.99941 0.037564 0.007880 0.021960
3.13209 15.33642 11.37007 -0.001996 -0.021007 -0.008240
3.03387 12.98103 16.24626 0.001112 0.008122 0.010456
10.43421 5.76187 4.72023 0.046854 -0.004293 0.017028
11.47066 4.95665 11.72975 -0.002448 0.012516 0.002035
8.52855 2.92056 15.59738 0.007074 0.008258 0.008049
10.10736 11.46333 5.56816 0.036130 -0.019568 -0.007953
5.79462 7.27517 7.40009 -0.008710 -0.007825 0.014015
6.47559 6.74887 15.63940 0.021360 0.012984 -0.008891
6.86774 12.26452 9.86505 -0.027672 0.015148 0.006696
8.77811 12.88371 15.55138 -0.013830 -0.016525 0.000947
15.77214 1.44162 5.61748 0.025408 -0.041974 -0.027390
15.21903 2.54379 2.74084 0.060772 0.012309 0.007931
14.60300 2.32259 8.42513 0.002086 0.002162 0.008879
11.60102 2.01454 7.42554 0.018155 -0.005467 -0.016085
12.65375 0.12881 9.91274 -0.025464 -0.009065 -0.006001
15.33354 6.33818 13.67337 -0.035016 -0.013668 0.001044
13.51579 0.37044 15.54789 -0.015086 -0.019522 -0.011198
11.70875 6.99336 7.69358 0.020318 -0.046402 0.014125
14.61814 9.40114 13.06364 -0.062538 -0.024232 0.000634
11.73776 11.93586 0.26380 -0.038793 0.023996 0.011619
15.52004 14.27247 5.45626 0.039969 0.022597 -0.032225
12.58192 14.64676 1.28222 0.044351 0.017106 0.013642
16.32185 14.38461 13.83264 0.023921 0.009685 0.026339
6.78062 4.16648 6.15432 0.029017 0.004334 -0.002083
3.46592 2.11703 14.69456 -0.066712 -0.003237 -0.036973
3.42571 6.40053 15.42070 -0.053963 -0.001843 -0.039638
4.70844 9.80341 15.72436 -0.059630 -0.019284 -0.022278
1.38674 15.81470 6.58256 -0.053388 0.054390 -0.005270
7.06481 6.82499 3.86210 -0.000660 0.053945 -0.038920
7.61878 10.48396 15.86899 0.039202 -0.026968 0.043912
7.38262 15.84901 1.55218 0.068046 0.031665 -0.087167
15.50086 16.72555 8.07468 -0.061939 -0.034444 -0.036617
13.01569 4.75020 1.85785 -0.024986 0.005146 0.027216
15.83291 16.00173 16.82848 0.071678 -0.039414 -0.006528
13.29023 2.60365 12.77045 0.011932 -0.060019 -0.014896
0.55973 6.59102 4.24158 0.019216 0.001499 -0.052978
15.12478 9.39653 4.88072 -0.028734 0.012802 0.002757
11.00377 13.47461 10.78142 -0.031703 -0.005425 -0.003182
15.16419 13.02140 2.70575 0.014871 -0.025120 -0.007584
12.79419 15.26924 12.30065 -0.091609 -0.038154 0.004696
4.40508 11.95915 6.75225 -0.018492 -0.038034 -0.062086
8.10387 8.20781 9.06172 0.053446 -0.013858 0.051961
13.19281 17.02478 3.11217 0.060611 0.000551 -0.035261
13.69072 3.77808 5.12543 -0.044916 -0.028224 -0.016698
11.35692 6.90313 15.36167 -0.023569 0.010836 -0.023771
4.65049 2.62470 5.41741 -0.025907 -0.006124 -0.026103
5.75535 4.27278 3.44909 -0.038838 -0.013029 -0.026669
0.36303 1.70385 8.04598 0.015643 0.010951 -0.017738
1.81159 0.52037 10.02823 0.011674 0.010961 0.002087
4.75711 3.01543 12.35656 0.007469 -0.003861 -0.013245
1.52713 3.14353 9.99191 -0.005898 -0.009908 0.004964
4.96344 5.61771 13.25810 0.021582 0.001432 0.006334
2.97742 4.81030 11.55328 -0.001145 0.010591 0.023003
16.25219 1.39559 16.31284 -0.016541 0.030612 0.004671
16.74011 6.26379 0.10099 -0.020397 -0.002025 -0.001913
4.30831 8.26966 4.90530 -0.001840 -0.005786 0.008992
5.61082 9.69152 2.97696 -0.028038 -0.002146 0.021260
0.96221 5.35308 6.79809 0.022028 -0.032081 -0.005144
1.86831 5.68989 9.33521 0.024750 -0.006415 -0.010277
4.77540 8.28955 13.59077 -0.015705 0.002044 0.001798
0.09689 7.35362 8.19933 -0.025074 -0.042125 -0.023394
4.27297 14.66011 5.62020 -0.006953 -0.020272 0.003140
1.65512 14.75193 0.95489 0.009199 -0.003575 -0.008541
4.07242 0.13812 5.64762 -0.022494 0.011327 0.012496
5.60253 16.06078 3.85235 0.088268 0.007999 -0.052500
3.00688 15.91018 3.38422 -0.033437 -0.000654 -0.023561
3.08571 14.09645 7.95973 0.016452 -0.001859 0.029822
0.24664 13.47477 7.69873 0.003067 -0.022573 0.009501
1.12606 15.18509 9.47512 -0.038398 0.017839 -0.001366
4.56242 0.32351 12.77250 -0.016351 0.015576 0.002104
5.90730 15.72404 11.31279 0.008984 -0.018392 -0.020063
16.94064 13.16278 16.34794 -0.009792 -0.001192 -0.006645
9.62477 2.88705 5.50488 0.001850 -0.001565 -0.005536
8.35554 4.29109 3.34186 0.013059 -0.017405 -0.022683
8.60522 1.34414 7.49298 0.021327 -0.010756 0.001337
5.91418 1.23541 7.42763 -0.005084 -0.023128 -0.005404
7.21785 0.30520 9.61135 -0.001503 0.005412 0.007329
10.14107 2.86515 13.23145 0.008749 -0.005225 -0.022999
7.18841 2.90261 9.17937 -0.007993 0.024155 0.016885
9.13831 5.38645 13.46537 -0.022603 -0.001460 0.009352
8.70975 4.10805 11.06173 -0.004061 -0.018886 -0.015995
6.25896 1.79538 14.19518 0.004042 -0.015999 -0.067495
6.84462 5.67993 1.34940 -0.036055 0.011522 -0.016427
9.79947 8.69293 4.68064 0.007835 0.005075 -0.001738
7.00031 8.42325 1.17136 -0.008359 -0.013050 -0.016019
10.86628 10.33803 2.69523 0.008604 0.007025 0.005413
8.24642 10.09940 3.09482 0.016407 0.010783 0.022726
8.62256 6.97870 6.58561 0.005725 -0.002099 -0.025683
7.84135 5.44029 8.76677 0.022948 -0.015084 0.000529
10.08935 10.05207 13.82937 0.001789 -0.026227 0.030616
10.81871 12.62628 13.72852 0.051947 0.007419 0.008665
11.28846 10.95476 11.65989 0.001358 -0.025832 -0.024063
8.77710 11.87623 12.25566 -0.006009 0.042132 0.023954
8.81323 6.92564 0.05723 -0.003636 0.038933 0.075541
6.84310 11.19545 1.08643 -0.006748 0.030169 -0.039760
10.23538 14.61610 5.57361 0.023823 -0.011471 0.004926
10.15313 0.20775 5.57408 0.030266 0.007255 0.004600
10.64427 16.02906 3.18685 -0.022599 -0.010129 -0.003204
8.27749 15.92881 4.36949 -0.025252 -0.005115 0.026122
8.79626 13.37485 7.58843 0.010247 -0.007391 -0.010427
5.99945 14.02892 7.74547 0.025094 0.019065 0.003832
9.74755 15.09420 13.84042 -0.013435 -0.011089 0.001393
7.79775 14.92776 9.58491 0.037153 0.003947 -0.004847
9.31382 0.52560 14.14686 -0.015578 -0.005047 0.016984
8.37866 16.36852 11.84443 0.011672 0.010354 0.003911
5.77965 12.65924 15.63639 -0.013552 0.015019 -0.015069
11.59075 0.18751 0.75800 -0.026501 -0.016439 0.008211
13.17094 2.28434 0.49169 0.014598 0.017201 0.009098
16.53672 4.08265 4.87218 0.030512 -0.049703 -0.034118
12.57889 3.04095 10.03648 -0.030374 -0.020117 -0.002600
0.21119 5.10959 11.38986 -0.002076 0.023415 -0.005997
14.45848 4.73022 11.34242 0.013318 0.016452 -0.022539
11.13112 1.80198 15.72816 0.007091 0.010061 0.008475
14.21613 7.45553 0.97936 0.104276 -0.052147 0.006880
12.40507 9.25978 0.54414 -0.029927 0.006477 -0.011652
16.36491 11.67871 6.02821 0.008111 -0.000926 -0.016015
0.42323 10.55950 3.71549 0.010256 0.016388 -0.015174
15.53405 6.13511 6.23649 -0.041762 -0.011716 -0.025332
11.17429 7.80030 6.64962 -0.000731 0.037355 -0.035480
15.21344 11.88687 14.44565 -0.001632 -0.024116 0.011058
16.20405 11.55558 12.01568 0.060083 -0.015220 0.040787
13.60282 12.04694 12.14804 0.016699 0.032070 0.021164
14.06155 8.35537 15.60095 -0.013745 0.021979 -0.015467
12.14942 6.83333 16.55648 0.001748 -0.026633 0.027281
14.51961 12.94131 7.66168 -0.010693 -0.011118 0.004253
11.68868 13.34009 7.50200 -0.004875 0.000183 -0.001348
12.91352 11.98968 9.54876 0.015517 -0.021385 -0.008258
13.46627 14.60826 9.42609 0.008483 0.001842 -0.000813
15.81163 17.08544 13.95523 0.013476 0.001650 0.005922
0.49099 16.23895 11.96255 0.017211 0.019335 0.036142
15.09535 16.00647 11.39924 0.025396 0.011106 -0.025439
14.14437 13.51953 16.15593 0.006826 -0.002002 0.006183
11.51179 14.18884 15.70885 0.010711 0.024628 0.004189
16.84466 4.80340 2.16646 0.002772 0.002822 0.011143
1.64035 0.97619 16.06725 0.033983 -0.012991 0.001593
3.92304 10.74138 4.49687 -0.018432 0.011985 0.018117
0.21988 8.00274 10.18817 0.022985 -0.014107 0.026982
1.75335 7.63221 17.04399 0.054266 -0.008105 0.011368
16.03036 8.76802 9.16712 -0.013650 -0.001298 0.014565
6.96082 0.80628 16.44524 0.001073 -0.014714 0.009809
5.91326 2.96945 16.45099 -0.044044 0.009345 0.017063
10.67191 3.42700 3.34347 0.042843 -0.014596 -0.004435
8.32054 10.11067 10.58170 0.024396 -0.007868 -0.013662
7.02085 13.36044 0.42159 0.005218 0.008205 0.017335
10.74872 16.86280 12.26632 0.045698 0.014164 -0.007392
15.30554 4.12864 0.47066 -0.040988 -0.015351 -0.003856
16.04621 3.80762 13.11384 0.005628 -0.010164 0.019277
0.60883 9.55161 6.01711 0.042127 -0.008874 0.016815
13.28444 10.76229 2.37075 0.051664 0.007979 0.008936
12.10089 7.65918 8.47511 0.026129 0.012080 0.027004
12.53763 6.37221 7.31385 0.034192 -0.006560 0.008301
13.10500 14.30038 4.11932 -0.053621 0.020298 -0.004823
0.55819 15.53621 3.10283 -0.049674 -0.008323 0.004365
13.74407 12.16626 4.91287 -0.015021 -0.011196 0.006566
0.91119 1.01463 2.45956 -0.020192 -0.000446 0.010393
1.86584 3.64384 0.50478 0.024031 -0.002586 -0.007651
3.25129 4.96489 6.01953 -0.019449 0.006839 -0.003843
2.79492 3.00141 7.30605 -0.026522 0.010949 0.003658
5.97898 6.10374 10.70555 0.010151 0.015930 -0.000838
16.16279 9.78175 0.89983 -0.031201 -0.005459 0.002810
2.41097 8.17560 2.62310 -0.020818 -0.009703 0.001242
2.23750 8.29589 6.67340 -0.032041 0.000634 0.005009
2.90412 11.35189 13.72195 -0.014651 0.008380 -0.003792
5.79006 9.61563 11.68133 -0.024540 -0.007781 -0.002885
0.60730 8.17977 14.59617 0.034786 0.000511 0.012428
0.85314 12.59075 2.29842 -0.024345 0.004107 0.006637
5.86924 14.88765 14.26166 -0.001308 -0.002082 -0.003667
2.70853 14.46550 11.90433 -0.028997 -0.015658 -0.002638
3.09150 11.88204 16.39570 -0.000428 -0.007570 -0.005942
10.70256 6.10190 3.69948 0.010046 0.000538 -0.017408
11.26657 5.49024 10.78435 -0.007483 0.008933 -0.015228
8.42971 3.90484 15.09261 -0.007177 0.027336 -0.007029
11.15773 11.12460 5.67694 0.005456 0.011971 -0.006693
5.84673 8.37974 7.51116 -0.001368 0.004316 0.000171
6.79371 5.69477 15.49467 0.010527 -0.007442 0.003828
6.40615 11.46248 9.25419 -0.015752 -0.000220 -0.011418
9.35656 11.94777 15.66526 0.024485 0.011851 -0.005689
16.74148 1.09306 5.21481 0.014380 0.007745 0.007978
15.14628 1.45042 2.67564 -0.006113 -0.026537 -0.003230
14.51089 3.34881 8.03417 -0.001713 0.019044 -0.007902
12.28860 1.81178 6.57933 0.031345 0.003073 0.015178
11.91329 16.72465 9.30252 -0.021781 0.010641 0.000552
15.84580 5.83449 14.51939 0.022174 -0.000158 0.011079
13.30472 0.90831 14.60845 -0.013492 0.010263 -0.010486
13.52675 9.21341 13.06646 -0.006083 0.005861 0.001538
11.53362 11.36016 16.49213 -0.006606 -0.005339 -0.015205
15.08423 15.18865 5.87347 -0.020304 0.007133 0.006221
12.34981 13.89047 2.05208 -0.016993 -0.007967 0.016442
16.61848 13.56184 13.15497 0.008573 -0.002890 -0.014507
2.36782 1.04122 1.51310 0.014450 -0.013832 0.002550
1.04885 3.64546 16.09473 0.002832 0.000763 -0.017969
3.51343 5.62337 4.41621 -0.024571 -0.000040 -0.010681
3.91453 2.61379 8.58680 0.035783 0.000913 -0.013828
5.20946 4.94070 9.64851 -0.031952 0.003644 0.006096
16.49031 8.53324 2.06747 -0.013806 -0.003514 0.003799
3.26071 9.21668 1.50619 0.028281 -0.003375 0.000316
3.19976 8.15079 8.12381 0.019479 0.009679 0.005679
4.07016 11.91685 12.51938 0.010028 0.002975 -0.020883
7.14484 9.32835 12.70329 0.030683 0.005586 -0.010403
16.96206 9.60512 15.35960 0.003509 0.020164 0.006751
2.48814 12.22498 1.87426 0.011883 -0.005721 -0.006518
4.30767 15.47889 14.73703 -0.031927 0.009084 0.013209
3.57485 14.90322 10.45546 0.031439 -0.010966 -0.007391
3.67946 13.36081 17.06697 0.024824 -0.011929 -0.019003
11.41129 5.51618 5.18039 0.012692 0.011435 -0.004148
11.73897 5.74385 12.45643 0.020509 0.012397 0.006285
8.86558 3.09824 16.63131 0.027072 0.007947 0.015495
9.57528 10.85851 6.32703 -0.022357 -0.003235 0.010877
5.26648 6.97262 8.32869 -0.027425 0.002005 -0.000611
7.26304 7.30368 15.09170 0.025786 -0.007884 0.016517
6.00208 12.82097 10.27972 -0.012464 -0.003626 -0.006755
8.24912 12.70068 14.58940 -0.030084 -0.008051 -0.000921
15.04956 0.65262 5.33687 -0.031613 -0.003179 -0.010670
16.23562 2.77703 2.37700 0.003755 -0.005225 0.015370
15.04980 2.46664 9.42922 0.029672 0.001493 -0.003928
11.54136 3.12211 7.43420 0.002104 0.009255 -0.001782
12.05597 0.48416 10.77588 -0.018407 0.002266 0.002365
14.28651 5.97624 13.76593 -0.014346 0.011597 -0.002183
13.15397 16.49141 15.35292 -0.023903 -0.011424 -0.006834
14.96509 9.02250 12.08578 0.016639 -0.000355 -0.017911
10.75739 12.38041 0.53384 -0.010353 -0.012071 0.000109
16.39802 14.55781 4.85819 0.020040 0.001044 0.003917
13.65584 14.84630 1.45882 -0.002350 -0.003881 -0.009450
0.21669 14.69988 14.29150 0.001286 -0.003752 -0.009316
6.46257 4.19561 7.20136 -0.013318 0.000378 0.019234
7.34928 3.24120 6.01691 0.029540 -0.010807 0.007511
7.46144 5.00488 5.98684 0.030703 0.007690 0.003731
3.56232 3.12918 15.11064 0.005901 0.022775 0.014026
2.47816 2.02498 14.22146 -0.026272 0.004391 0.020292
3.51966 1.39841 15.52101 0.008950 -0.012296 0.018595
3.33187 7.04947 16.29647 -0.004931 0.017079 0.022466
2.50187 6.45090 14.82689 -0.031185 0.000315 0.008111
3.54984 5.36861 15.78299 0.001579 -0.021449 0.012650
5.14421 8.91186 16.18712 0.020896 -0.005663 0.004244
4.90020 10.66178 16.36788 0.011977 0.013174 0.009379
3.61411 9.63648 15.68202 -0.019002 0.004527 0.000122
0.38903 16.21612 6.39503 -0.001672 -0.007449 -0.003596
2.06530 16.65725 6.75016 0.026091 0.001315 0.002354
1.69630 15.29339 5.66485 0.016150 -0.015239 -0.009812
6.20258 7.42364 3.55463 -0.015776 -0.010475 0.005365
7.05138 6.73687 4.94936 -0.001355 -0.008618 0.025509
7.95249 7.40662 3.58043 0.018154 -0.009119 0.002795
6.93742 9.68538 16.14900 -0.010362 -0.006068 0.001538
7.73859 10.50771 14.77954 0.003984 -0.000498 -0.017925
8.59866 10.19640 16.28142 0.022009 0.005150 -0.011132
7.20346 14.79269 1.21093 -0.011504 -0.032161 -0.011670
6.69543 16.49958 0.99381 -0.029155 0.002669 -0.001878
8.42220 16.11587 1.32190 0.007450 -0.009372 -0.001139
16.11128 15.91631 7.67844 0.021022 0.000542 0.001296
15.60821 16.69357 9.16808 0.011220 0.004177 0.021968
14.45160 16.49675 7.83810 -0.012834 0.000128 0.007578
12.18228 4.40995 2.49518 -0.023249 0.005215 -0.004872
13.57325 5.53393 2.38290 0.022875 0.007749 0.003053
12.58984 5.17621 0.93749 -0.024479 0.012620 -0.018205
16.89304 15.72551 16.79300 0.003783 0.007588 0.005384
15.22675 15.09774 16.85328 -0.025842 -0.001439 0.001432
15.67107 16.50831 0.64452 -0.009130 0.011886 0.020223
14.21243 2.03668 12.57760 0.023115 0.007436 0.002608
13.38817 3.09277 13.75074 0.005195 0.010243 0.022480
12.43987 1.91221 12.82491 -0.019811 0.002520 0.001607
0.93625 7.53914 4.64725 0.019950 0.018240 0.007989
1.38981 6.07911 3.73492 0.027073 0.008265 -0.000643
16.86023 6.82347 3.48716 -0.024397 0.000408 0.003401
14.50665 9.91050 4.13100 -0.030024 0.002329 -0.007774
15.29492 8.36895 4.53556 0.002863 -0.026573 -0.007661
14.54733 9.34086 5.81484 -0.032347 -0.005213 0.010526
11.30601 14.37828 10.25394 0.004909 0.014807 -0.007100
10.34427 12.91628 10.09548 -0.024426 0.009921 0.004475
10.39579 13.75916 11.64135 -0.029320 0.006523 0.002520
15.62133 13.91954 2.26694 0.023607 0.014169 -0.007432
15.96900 12.30976 2.93428 0.019748 0.007116 -0.002667
14.52322 12.55221 1.95157 -0.024130 0.000497 -0.000643
13.35045 14.41585 12.71145 0.030089 -0.008651 0.002033
12.96690 16.12820 12.96642 0.012531 0.019675 0.012158
11.73834 15.03155 12.34420 -0.002048 0.006703 0.008820
3.45448 11.65475 6.29798 -0.014855 0.003357 0.007583
5.22218 11.60182 6.11335 0.025200 0.002468 0.004060
4.48373 11.45962 7.72978 0.004951 -0.011159 0.020917
9.13330 8.06068 9.41990 0.014603 0.009283 -0.001382
8.05374 9.19332 8.57975 -0.005971 0.021625 -0.009709
7.45693 8.22537 9.94916 -0.026950 0.003666 0.004980
13.29342 16.44362 4.03727 0.008300 -0.012400 0.020336
14.16895 17.02565 2.61085 0.025044 0.002351 0.006895
12.91898 0.90439 3.37986 -0.012632 0.020171 0.009275
13.61564 3.95141 6.20382 -0.006285 0.008508 0.026979
13.61537 4.75751 4.63498 -0.012728 0.024039 -0.006146
12.83576 3.16531 4.80512 -0.037833 0.008339 0.006839
15.74514 6.68689 7.02291 0.001577 0.015904 0.025603
10.95237 6.33261 8.15139 -0.029641 0.005949 -0.001060
0.67507 9.22602 8.95058 0.037856 -0.001529 -0.002224
16.03891 11.86272 11.11037 -0.005507 0.015790 -0.039410
10.07439 9.17664 13.40919 0.000804 -0.010030 -0.001226
9.08631 6.43653 16.41413 0.034526 -0.045713 -0.069950
14.95894 6.91980 0.63635 -0.036582 0.018126 0.035222
10.61751 7.71397 15.43791 -0.034340 -0.000073 -0.010075
11.98936 7.08640 14.47713 0.024098 -0.003117 -0.003989
10.83705 5.94918 15.20622 -0.035482 -0.020800 -0.011893
-----------------------------------------------------------------------------------
total drift: 0.061688 -0.037254 0.049449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9551904287 eV
energy without entropy= -2279.9787212343 energy(sigma->0) = -2279.96303403
d Force = 0.5722804E-01[-0.295E-04, 0.114E+00] d Energy = 0.5758752E-01-0.359E-03
d Force =-0.3022035E+02[-0.304E+02,-0.300E+02] d Ewald =-0.3021992E+02-0.434E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4649816E-02 (-0.2127447E+00)
number of electron 1204.0000426 magnetization
augmentation part 54.0609223 magnetization
free energy = -0.227995984579E+04 energy without entropy= -0.227998340165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3963328E-02 (-0.5875496E-02)
number of electron 1204.0000426 magnetization
augmentation part 54.0673085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9211
0.9211
free energy = -0.227996380911E+04 energy without entropy= -0.227998739148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8261024E-03 (-0.2459563E-03)
number of electron 1204.0000426 magnetization
augmentation part 54.0668108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
1.1082 1.4253
free energy = -0.227996298301E+04 energy without entropy= -0.227998656313E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2072755E-03 (-0.1481842E-03)
number of electron 1204.0000426 magnetization
augmentation part 54.0646609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2229
1.8376 0.9155 0.9155
free energy = -0.227996277574E+04 energy without entropy= -0.227998637566E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2334226E-04 (-0.2303334E-04)
number of electron 1204.0000426 magnetization
augmentation part 54.0656628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
2.3638 1.0464 1.0464 0.8222
free energy = -0.227996275239E+04 energy without entropy= -0.227998635972E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3683614E-05 (-0.1286536E-04)
number of electron 1204.0000426 magnetization
augmentation part 54.0656717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.3973 1.0649 1.0649 0.9397 0.9397
free energy = -0.227996274871E+04 energy without entropy= -0.227998636429E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.3187393E-05 (-0.2132906E-05)
number of electron 1204.0000426 magnetization
augmentation part 54.0656717 magnetization
free energy = -0.227996274552E+04 energy without entropy= -0.227998636616E+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 -89.4634 2 -89.9341 3 -90.2726 4 -88.6308 5 -89.5920
6 -88.8545 7 -89.9634 8 -89.2131 9 -89.2200 10 -88.7891
11 -89.0172 12 -88.8121 13 -89.3728 14 -88.6847 15 -88.5519
16 -89.8228 17 -89.8678 18 -90.1094 19 -90.9950 20 -89.5601
21 -88.6155 22 -89.4341 23 -88.9614 24 -88.1532 25 -90.0780
26 -89.0188 27 -89.2587 28 -90.0183 29 -89.0612 30 -89.1241
31 -87.6268 32 -89.1099 33 -89.2915 34 -89.1130 35 -89.9656
36 -88.7962 37 -88.5114 38 -89.2554 39 -87.9234 40 -90.6144
41 -91.3126 42 -90.9135 43 -90.0698 44 -88.9589 45 -89.8182
46 -89.1536 47 -90.0735 48 -88.5012 49 -90.4511 50 -89.1043
51 -88.8417 52 -89.2640 53 -88.5061 54 -89.3152 55 -89.4311
56 -89.2408 57 -89.2008 58 -88.9376 59 -89.0058 60 -89.3595
61 -89.4326 62 -89.4304 63 -89.6692 64 -89.7457 65 -88.0464
66 -90.3733 67 -90.1557 68 -89.2597 69 -89.7792 70 -54.0212
71 -54.2248 72 -52.8048 73 -53.3805 74 -52.8166 75 -53.2871
76 -53.0382 77 -53.0264 78 -54.7285 79 -52.6914 80 -52.9319
81 -53.3324 82 -53.2029 83 -52.8760 84 -52.7865 85 -53.0502
86 -53.1697 87 -52.2003 88 -52.4312 89 -53.6380 90 -53.0452
91 -52.7705 92 -53.3536 93 -51.8547 94 -53.3477 95 -54.1675
96 -52.8182 97 -53.3793 98 -53.0755 99 -53.3419 100 -53.2201
101 -54.3596 102 -53.1165 103 -53.0641 104 -53.1166 105 -53.3383
106 -53.3196 107 -52.5371 108 -52.8446 109 -52.6812 110 -52.5048
111 -53.1159 112 -52.3943 113 -51.5557 114 -54.4963 115 -52.8064
116 -53.7023 117 -53.1441 118 -52.6216 119 -53.3273 120 -52.8386
121 -52.7654 122 -53.1335 123 -52.6225 124 -53.0898 125 -52.6016
126 -53.5752 127 -53.3514 128 -54.0398 129 -75.2814 130 -75.0117
131 -75.2630 132 -75.4112 133 -75.0421 134 -75.3613 135 -74.8954
136 -75.1958 137 -75.6688 138 -76.4910 139 -75.1577 140 -74.8919
141 -75.5433 142 -75.5410 143 -74.5973 144 -75.6569 145 -75.9742
146 -75.6328 147 -75.9736 148 -77.2660 149 -76.0833 150 -75.5236
151 -75.5054 152 -75.3134 153 -75.1031 154 -75.1719 155 -75.5270
156 -75.5264 157 -75.2501 158 -75.6049 159 -75.5461 160 -75.4211
161 -74.3607 162 -75.1457 163 -71.4984 164 -74.4021 165 -74.9558
166 -74.9733 167 -75.3101 168 -74.8223 169 -75.3667 170 -74.9821
171 -75.2164 172 -74.8732 173 -75.2426 174 -74.9046 175 -75.1244
176 -75.0966 177 -74.6291 178 -73.4927 179 -76.0421 180 -75.9903
181 -76.0826 182 -77.2059 183 -75.6289 184 -75.5161 185 -75.1737
186 -75.3810 187 -75.0640 188 -75.3494 189 -74.1446 190 -75.8184
191 -76.4767 192 -75.6850 193 -74.8629 194 -75.4761 195 -74.9927
196 -75.3725 197 -75.4377 198 -75.4086 199 -75.4865 200 -75.3391
201 -75.2374 202 -75.0864 203 -75.4589 204 -75.3772 205 -75.4067
206 -75.3344 207 -75.1474 208 -75.6029 209 -75.5816 210 -75.3686
211 -75.4137 212 -75.4988 213 -75.3288 214 -75.3008 215 -75.5066
216 -75.1360 217 -36.7583 218 -35.7876 219 -35.1260 220 -36.9458
221 -35.7214 222 -37.0580 223 -35.1417 224 -35.0293 225 -35.4206
226 -34.8945 227 -33.9480 228 -35.2527 229 -37.6284 230 -35.2000
231 -35.4075 232 -35.3806 233 -36.6210 234 -36.6134 235 -35.5882
236 -35.9710 237 -35.4021 238 -37.6388 239 -37.9665 240 -36.9024
241 -37.1531 242 -36.6951 243 -37.0600 244 -36.9938 245 -37.0018
246 -36.5525 247 -36.7823 248 -37.2011 249 -37.0573 250 -36.5435
251 -36.8623 252 -36.8881 253 -37.0620 254 -36.1634 255 -36.1065
256 -36.8462 257 -36.9813 258 -36.4323 259 -37.1159 260 -36.0654
261 -37.3173 262 -38.0463 263 -36.8328 264 -37.2261 265 -36.9630
266 -37.0883 267 -37.1313 268 -36.9974 269 -36.8207 270 -37.1897
271 -37.2747 272 -36.9307 273 -37.7176 274 -37.9134 275 -36.9463
276 -37.1666 277 -36.8089 278 -37.2004 279 -36.9264 280 -37.0254
281 -36.4656 282 -36.5882 283 -37.2174 284 -37.0534 285 -36.7189
286 -36.7803 287 -36.8010 288 -37.0873 289 -36.1401 290 -36.5881
291 -36.8578 292 -36.9816 293 -36.3395 294 -37.0446 295 -36.0920
296 -37.3770 297 -38.2069 298 -36.8762 299 -37.0940 300 -36.8972
301 -37.1012 302 -37.2480 303 -36.9922 304 -36.9858 305 -37.1565
306 -37.3887 307 -37.1487 308 -36.5443 309 -36.5231 310 -36.6376
311 -36.7440 312 -36.6980 313 -36.7676 314 -36.5595 315 -36.5842
316 -36.6225 317 -36.2920 318 -36.1537 319 -36.4777 320 -37.0470
321 -36.9454 322 -37.1236 323 -36.3174 324 -36.4141 325 -36.3911
326 -35.5159 327 -35.4956 328 -35.4923 329 -37.6572 330 -38.0416
331 -38.0143 332 -36.8353 333 -36.6800 334 -36.8107 335 -37.5333
336 -37.4060 337 -37.1452 338 -37.1073 339 -37.0958 340 -37.2598
341 -36.4626 342 -36.5433 343 -36.4237 344 -37.1340 345 -37.1907
346 -37.2212 347 -36.6265 348 -36.6436 349 -36.6019 350 -36.6754
351 -36.5832 352 -36.5232 353 -36.9770 354 -36.9232 355 -36.8945
356 -36.5013 357 -36.5961 358 -36.4793 359 -36.8204 360 -36.8367
361 -36.9678 362 -36.4087 363 -36.4909 364 -36.4782 365 -37.3706
366 -37.5829 367 -37.5001 368 -37.1036 369 -37.1714 370 -37.2961
371 -39.1455 372 -36.6709 373 -36.9755 374 -39.6879 375 -39.5522
376 -38.8500 377 -39.7504 378 -36.3100 379 -36.4660 380 -36.1709
E-fermi : 0.8223 XC(G=0): -7.2175 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6457 2.00000
2 -21.2008 2.00000
3 -20.6410 2.00000
4 -20.5106 2.00000
5 -20.4928 2.00000
6 -20.4022 2.00000
7 -20.3317 2.00000
8 -20.2501 2.00000
9 -20.2462 2.00000
10 -20.2024 2.00000
11 -20.1838 2.00000
12 -20.1522 2.00000
13 -20.1259 2.00000
14 -20.0855 2.00000
15 -20.0774 2.00000
16 -20.0710 2.00000
17 -20.0166 2.00000
18 -19.9184 2.00000
19 -19.8715 2.00000
20 -19.8256 2.00000
21 -19.7956 2.00000
22 -19.7674 2.00000
23 -19.7296 2.00000
24 -19.7082 2.00000
25 -19.6891 2.00000
26 -19.6688 2.00000
27 -19.6449 2.00000
28 -19.6319 2.00000
29 -19.6080 2.00000
30 -19.6045 2.00000
31 -19.5770 2.00000
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781 7.1373 0.00000
782 7.1534 0.00000
783 7.1633 0.00000
784 7.1805 0.00000
785 7.1876 0.00000
786 7.1965 0.00000
787 7.2039 0.00000
788 7.2369 0.00000
789 7.2416 0.00000
790 7.2438 0.00000
791 7.2568 0.00000
792 7.2768 0.00000
793 7.2884 0.00000
794 7.2954 0.00000
795 7.3090 0.00000
796 7.3271 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
19.119 26.679 0.002 0.012 -0.014 0.004 0.022 -0.026
26.679 37.233 0.003 0.016 -0.019 0.006 0.031 -0.036
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 7.968 0.001
-0.014 -0.019 0.002 0.000 4.276 0.003 0.001 7.974
0.004 0.006 7.968 0.001 0.003 14.868 0.002 0.006
0.022 0.031 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.036 0.003 0.001 7.974 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.494 -3.332 0.136 -0.992 -1.038 -0.055 0.390 0.447
-3.332 1.626 -0.117 0.563 0.843 0.041 -0.210 -0.327
0.136 -0.117 3.309 0.092 -0.269 -0.846 -0.018 0.060
-0.992 0.563 0.092 3.646 0.612 -0.017 -0.944 -0.300
-1.038 0.843 -0.269 0.612 4.392 0.060 -0.295 -1.323
-0.055 0.041 -0.846 -0.017 0.060 0.225 0.002 -0.012
0.390 -0.210 -0.018 -0.944 -0.295 0.002 0.260 0.124
0.447 -0.327 0.060 -0.300 -1.323 -0.012 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 1014.70409 1014.70409 1014.70409
Ewald -5215.86461 -8370.48482 -4965.59030 649.65433 -1735.54635 940.30862
Hartree 13035.88018 10419.96372 12485.20240 417.62407 -1738.83181 450.77503
E(xc) -4968.97959 -4970.43638 -4967.53445 1.46236 0.59921 1.37504
Local -22783.86624-17052.42892-22397.93289 -1033.47519 3527.00157 -1315.81524
n-local -577.91924 -578.07746 -537.75588 -12.45730 -3.76098 6.77687
augment 255.14405 256.39443 245.54927 0.64605 -2.26883 -5.08434
Kinetic 19061.79376 19122.88890 18900.34396 -20.18039 -37.16992 -105.12323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -179.1076087 -157.4764448 -223.0138115 3.2739279 10.0228917 -26.7872373
in kB -57.1753937 -50.2702135 -71.1912943 1.0451154 3.1995446 -8.5511210
external PRESSURE = -59.5456339 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.398E+02 0.334E+02 0.435E+02 -.431E+02 -.360E+02 -.469E+02 0.329E+01 0.261E+01 0.333E+01 -.335E-03 -.249E-03 0.957E-04
0.341E+02 -.169E+02 -.139E+02 -.373E+02 0.183E+02 0.183E+02 0.320E+01 -.148E+01 -.442E+01 -.181E-03 -.296E-04 -.677E-04
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-----------------------------------------------------------------------------------------------
-.179E+02 0.179E+02 0.268E+02 -.391E-13 0.108E-11 -.280E-11 0.179E+02 -.179E+02 -.267E+02 0.116E-01 -.200E-01 -.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68286 1.47979 17.07100 -0.020193 -0.010491 -0.048471
4.48611 1.47389 6.59051 0.025965 0.024209 0.034337
16.79028 4.72348 0.68871 -0.000022 -0.012880 0.003829
5.30787 4.12113 5.05425 0.007080 0.008494 0.015547
1.69405 1.81272 9.00794 -0.025920 0.004992 -0.040954
4.79693 1.79624 13.45515 -0.016716 0.023326 0.027864
1.63044 4.66548 10.60842 0.018789 0.015975 0.060130
4.60645 4.61568 11.99462 -0.024882 -0.000401 -0.023527
0.30097 7.88442 17.00613 0.060327 -0.017517 0.007527
4.32552 7.12879 6.14885 -0.009685 0.004713 0.016624
1.15778 10.23344 2.22965 0.001721 -0.010360 -0.013782
4.18493 9.48745 3.76455 0.010119 0.009167 -0.017721
1.47320 6.44159 7.93714 -0.007085 0.018941 -0.004900
4.93238 6.83742 14.42436 -0.028308 0.002127 0.021659
5.05985 9.97820 13.86005 -0.017303 0.008061 -0.001195
1.37645 13.25108 0.05318 -0.010988 0.001585 -0.017430
4.47018 13.77708 7.05151 0.022734 -0.028531 0.058544
1.68147 15.88276 2.19414 -0.054629 -0.007903 0.007032
4.11085 15.98346 4.65527 0.020734 0.006256 -0.068664
1.46710 14.59615 7.98038 0.009838 -0.022530 -0.019791
4.40784 13.02539 14.78554 0.019633 -0.006341 0.026590
1.60153 16.18397 10.72292 -0.007537 0.007668 0.043658
4.62274 15.86513 12.37836 0.019088 0.003639 -0.023384
6.87252 2.10245 15.69753 -0.012599 0.013738 -0.035173
9.93481 1.59527 6.53911 -0.002662 0.001862 0.024387
7.02341 5.23342 2.94346 -0.010340 -0.029070 0.012718
9.69924 4.05755 4.28326 0.003778 -0.000782 -0.051372
7.23400 1.45444 8.43577 0.007356 0.012341 -0.036656
9.83187 2.03791 14.61793 -0.002797 -0.002630 0.016626
7.48501 4.33574 9.99418 -0.000383 0.013140 0.023825
9.75653 4.37173 12.43892 0.006053 -0.003091 -0.024129
7.18475 6.99810 0.32944 0.040693 -0.004455 -0.012352
9.93528 7.34773 5.65658 0.006388 0.006857 0.027616
6.95289 9.88512 2.01332 -0.025316 0.010873 0.027420
9.69319 10.17007 3.89240 0.002231 0.020742 -0.021013
7.61123 6.85232 7.90307 0.020313 0.006676 -0.015265
7.60052 11.17439 11.31568 0.042452 0.015453 0.024142
10.22133 11.37191 12.86663 -0.009518 0.012209 -0.017833
7.15326 12.19051 16.60824 -0.010116 0.003922 0.000470
10.19469 13.24583 6.58598 0.007567 -0.013065 0.012336
7.08243 15.96760 3.33080 0.235346 -0.009772 -0.058847
9.94685 15.98342 4.70177 -0.071704 -0.006920 -0.020301
7.43604 13.64332 8.62092 0.018153 0.004050 -0.016204
10.17890 13.78837 14.77259 0.019769 -0.015082 0.030766
7.32364 16.14043 10.60145 -0.008112 -0.012935 0.051879
9.54029 16.50309 13.01747 0.022176 0.005831 -0.040539
12.27856 1.15051 16.71980 -0.006414 0.003475 0.006485
15.88727 1.31295 7.52683 0.031212 0.006857 0.009652
14.00077 3.25335 1.48988 0.022027 0.025272 0.021688
15.30870 2.98976 4.65491 -0.003773 0.013988 0.008174
12.84896 1.79708 8.96401 0.011578 -0.008962 -0.016057
15.38276 0.14846 15.57469 -0.004462 0.006907 0.030709
12.96151 3.86301 11.43413 0.017776 0.011702 -0.000029
15.82208 5.01762 12.27174 -0.010500 -0.009124 -0.031790
13.19791 8.02399 16.96647 0.065091 -0.042687 0.044901
16.91300 5.51867 5.57966 -0.013181 -0.031241 -0.013201
12.07586 10.55594 1.53685 0.007785 0.026085 0.058882
16.71654 10.30876 5.16437 -0.004171 -0.039745 -0.024817
15.21883 8.16949 14.39104 0.001474 0.000773 0.029456
12.30065 12.14136 11.09555 0.002402 -0.019061 0.030950
14.85652 11.26742 12.94368 0.004252 0.006735 -0.026611
12.56547 13.57256 16.83372 0.004660 0.016901 -0.029863
15.95746 13.07542 6.79774 -0.013582 0.017975 0.026770
11.89234 16.25978 2.01529 0.015485 0.003960 0.035427
14.28591 13.41614 4.31047 -0.010739 0.026940 -0.006690
13.11051 13.25721 8.49293 0.009219 -0.007874 -0.040065
15.58619 13.28268 15.27354 -0.008930 -0.006845 0.026161
13.57233 15.77203 10.67902 0.008659 0.004656 0.039326
16.10469 15.94934 12.74092 0.032052 0.010590 -0.040913
1.36295 0.56656 1.55283 0.027934 0.027879 0.032824
0.90129 3.41446 0.01718 0.032435 0.022881 -0.012593
4.01580 5.43107 5.37833 -0.026067 -0.025310 -0.015266
3.20980 2.14340 7.87276 0.011677 0.032246 0.006475
5.79237 5.02072 10.58567 0.012002 0.015325 -0.015695
16.96514 9.11494 1.25706 -0.037255 0.012099 0.010861
2.76917 9.21357 2.49843 -0.007790 -0.009378 -0.012946
2.81843 7.56617 7.26796 -0.011683 0.018033 0.004629
17.05915 8.38979 9.18134 0.037831 -0.014552 0.024192
3.97519 11.55902 13.55821 -0.027337 0.006139 -0.038472
6.41976 10.12580 12.44508 0.007568 -0.034599 -0.024466
16.87021 8.50517 15.28228 0.011183 0.010377 -0.029495
1.44454 12.02961 1.55259 0.027777 0.032007 0.048379
4.79581 14.80906 13.99995 0.025123 0.031680 0.041699
3.13208 15.33526 11.36966 -0.010278 -0.025711 -0.013608
3.03366 12.98124 16.24640 0.004550 -0.002706 0.016442
10.43548 5.76189 4.72064 0.045762 -0.002735 -0.012310
11.47055 4.95754 11.72976 -0.014246 0.011578 0.007526
8.52916 2.92145 15.59781 -0.010831 0.011953 0.007742
10.10798 11.46294 5.56752 0.020689 -0.043492 0.026915
5.79429 7.27491 7.40061 -0.004648 0.001887 0.021897
6.47619 6.74924 15.63934 0.037098 -0.006067 -0.014596
6.86718 12.26499 9.86514 -0.049962 -0.009492 -0.003689
8.77704 12.88306 15.55175 0.017504 -0.009573 -0.030922
15.77273 1.44034 5.61678 0.002133 -0.043504 -0.032686
15.22084 2.54394 2.74167 0.020825 -0.027540 -0.021723
14.60326 2.32297 8.42535 -0.013069 0.011440 0.011235
11.60165 2.01441 7.42520 0.014268 0.011204 -0.020363
12.65314 0.12861 9.91250 -0.048020 -0.001778 0.005649
15.33287 6.33797 13.67314 -0.036209 -0.033699 0.039743
13.51473 0.36965 15.54726 0.002039 -0.013090 -0.010103
11.70966 6.99189 7.69423 0.002071 0.027348 -0.001761
14.61649 9.40036 13.06371 -0.023035 -0.015801 -0.047024
11.73686 11.93651 0.26413 -0.044550 -0.001511 -0.014143
15.52152 14.27326 5.45533 -0.012651 0.018580 -0.006843
12.58271 14.64731 1.28261 0.034332 -0.019499 0.033402
16.32202 14.38486 13.83345 0.041873 -0.017750 -0.007243
6.78202 4.16659 6.15457 -0.001201 -0.005421 0.001028
3.46347 2.11706 14.69362 0.025165 0.004445 0.016227
3.42353 6.40031 15.41967 0.003053 0.000673 0.020268
4.70674 9.80282 15.72331 -0.016387 0.004371 0.053583
1.38500 15.81637 6.58259 0.040384 0.003964 -0.027442
7.06477 6.82647 3.86078 -0.000327 0.004575 0.041842
7.61996 10.48329 15.87055 0.016627 -0.030221 -0.034966
7.38485 15.84990 1.54901 -0.034878 -0.017292 0.005712
15.49891 16.72457 8.07344 -0.002102 -0.022223 0.035598
13.01487 4.75051 1.85862 -0.027948 0.024354 -0.003101
15.83515 16.00062 16.82818 -0.018030 -0.006929 0.034175
13.29060 2.60189 12.76989 0.006833 -0.017083 0.037012
0.56046 6.59119 4.23986 0.004758 0.024801 0.003051
15.12332 9.39664 4.88076 0.000721 -0.009755 0.003119
11.00259 13.47463 10.78138 -0.021565 0.011843 -0.008647
15.16460 13.02072 2.70555 0.010463 0.005014 -0.023549
12.79099 15.26796 12.30081 0.074806 0.017829 0.032017
4.40454 11.95806 6.75027 0.008417 -0.032421 0.015646
8.10554 8.20731 9.06336 -0.000732 0.041513 0.016838
13.19505 17.02491 3.11121 -0.011162 0.003124 0.015688
13.68867 3.77747 5.12506 -0.000730 0.009780 0.010041
11.35584 6.90329 15.36074 -0.007258 -0.014815 -0.001660
4.64921 2.62418 5.41623 -0.022608 -0.011088 -0.018174
5.75291 4.27174 3.44815 -0.010527 0.006139 -0.027580
0.36396 1.70450 8.04507 0.004693 -0.004002 -0.010125
1.81210 0.52084 10.02834 0.015393 -0.017237 0.014816
4.75744 3.01525 12.35600 0.015302 -0.004995 -0.007800
1.52681 3.14312 9.99217 -0.004876 -0.001767 0.009029
4.96446 5.61780 13.25837 0.031228 0.001299 0.009789
2.97716 4.81094 11.55450 -0.005322 0.002273 0.001335
16.25057 1.39697 16.31270 0.019272 0.018245 0.018096
16.73913 6.26358 0.10093 -0.004525 0.010971 -0.006467
4.30825 8.26939 4.90573 0.000271 -0.002732 0.007383
5.60996 9.69149 2.97781 0.012733 0.008319 -0.013079
0.96367 5.35153 6.79829 -0.014101 -0.009928 -0.015892
1.86951 5.68957 9.33471 0.017567 0.004415 -0.024136
4.77458 8.28961 13.59090 -0.005087 0.004450 -0.007137
0.09479 7.35230 8.19851 -0.027547 0.007186 0.017002
4.27269 14.65923 5.62030 -0.009061 0.014942 -0.034707
1.65557 14.75182 0.95455 0.006900 0.005965 0.003625
4.07142 0.13852 5.64807 -0.026926 -0.030371 -0.014107
5.60515 16.06127 3.85047 -0.258350 0.013223 0.089977
3.00532 15.91012 3.38303 0.018376 -0.000206 0.031841
3.08678 14.09625 7.96132 -0.003057 0.014426 0.010585
0.24705 13.47364 7.69944 0.015379 -0.005957 0.004885
1.12417 15.18589 9.47501 -0.036241 0.017302 0.006888
4.56162 0.32407 12.77254 -0.015368 -0.040859 -0.018653
5.90720 15.72289 11.31200 -0.008242 -0.010548 -0.001384
16.94004 13.16273 16.34758 0.012396 -0.002962 0.003251
9.62481 2.88700 5.50454 0.002193 -0.009068 0.002489
8.35601 4.29013 3.34052 0.005745 -0.002760 -0.008792
8.60614 1.34351 7.49309 0.003427 -0.002648 0.012354
5.91411 1.23414 7.42734 -0.019848 -0.013038 -0.011564
7.21776 0.30541 9.61167 -0.001907 0.002949 0.008953
10.14148 2.86488 13.23044 0.004115 -0.002913 -0.013567
7.18801 2.90354 9.18001 -0.008963 -0.026796 -0.011632
9.13708 5.38658 13.46601 -0.031908 0.012091 0.029747
8.71008 4.10708 11.06144 0.007710 -0.010277 0.003200
6.26042 1.79468 14.19278 0.050343 0.002600 0.036704
6.84290 5.68041 1.34880 -0.030876 0.002950 -0.014967
9.79984 8.69318 4.68057 0.003904 0.004957 -0.001219
6.99992 8.42275 1.17069 -0.010494 0.013312 -0.005665
10.86669 10.33836 2.69546 0.016763 0.013583 0.005886
8.24653 10.09995 3.09560 -0.002978 0.013104 0.001348
8.62228 6.97846 6.58477 -0.004910 -0.001434 -0.001390
7.84251 5.43974 8.76661 0.025905 -0.004682 -0.007771
10.08944 10.05085 13.83070 0.004350 0.012744 0.009915
10.82137 12.62661 13.72887 0.021714 -0.020600 -0.005003
11.28848 10.95318 11.65856 -0.013696 -0.002766 0.004567
8.77619 11.87868 12.25661 -0.010725 -0.003847 0.003029
8.81488 6.92722 0.06021 0.082647 -0.126732 -0.193490
6.84275 11.19671 1.08474 -0.005005 -0.005618 -0.003170
10.23649 14.61559 5.57382 0.025873 0.000330 -0.002869
10.15455 0.20806 5.57429 0.035266 -0.000840 -0.000277
10.64297 16.02853 3.18682 0.008810 -0.004471 -0.016660
8.27625 15.92853 4.37117 -0.015791 -0.000217 -0.001248
8.79661 13.37450 7.58797 0.000942 -0.011534 -0.003905
6.00076 14.02997 7.74568 -0.008039 0.005677 -0.013723
9.74686 15.09376 13.84044 -0.014240 0.012421 -0.013572
7.79952 14.92793 9.58467 0.033584 -0.002790 -0.006276
9.31304 0.52526 14.14759 -0.004672 0.018786 0.024520
8.37914 16.36903 11.84459 0.010190 0.008961 -0.003860
5.77959 12.65981 15.63598 -0.017508 0.011245 -0.018528
11.58942 0.18670 0.75838 -0.021144 0.013425 -0.023937
13.17147 2.28501 0.49187 -0.014516 -0.022629 -0.019665
16.53877 4.08096 4.87079 0.025181 0.016273 0.006128
12.57740 3.04009 10.03645 -0.033854 0.004424 0.018689
0.21099 5.11084 11.38961 -0.006335 0.016662 -0.003306
14.45889 4.73106 11.34095 0.001050 0.000615 0.002883
11.13129 1.80263 15.72844 -0.000105 0.009740 0.001502
14.22028 7.45367 0.98036 -0.162124 0.124148 0.007950
12.40348 9.26037 0.54376 -0.010087 -0.020534 -0.017639
16.36530 11.67859 6.02742 0.012108 0.002811 -0.009095
0.42368 10.56029 3.71483 -0.002588 0.010402 0.015742
15.53105 6.13499 6.23574 0.011430 0.044711 0.065101
11.17493 7.80218 6.64852 0.032949 -0.024445 0.030896
15.21334 11.88570 14.44611 0.008250 -0.015672 0.007345
16.20773 11.55508 12.01689 0.012919 0.038529 -0.125390
13.60356 12.04872 12.14905 0.023745 0.008756 0.003898
14.06067 8.35648 15.60040 -0.019983 0.005993 0.005515
12.14928 6.83170 16.55775 -0.031948 -0.008372 -0.019282
14.51930 12.94068 7.66177 0.015490 -0.005528 -0.013473
11.68845 13.34011 7.50193 -0.001136 -0.003609 0.002777
12.91433 11.98865 9.54830 0.007780 -0.016789 0.005082
13.46674 14.60835 9.42603 0.005499 -0.003862 -0.003002
15.81232 17.08548 13.95542 0.009163 0.003508 -0.003733
0.49229 16.24002 11.96412 0.007390 0.006742 0.026565
15.09695 16.00710 11.39804 -0.012196 -0.002536 -0.013296
14.14476 13.51944 16.15623 -0.004476 -0.003864 0.005948
11.51245 14.19023 15.70906 -0.007263 0.008533 0.006501
16.84480 4.80355 2.16699 -0.000107 0.003734 0.013238
1.64221 0.97546 16.06716 0.003928 -0.002134 0.025068
3.92216 10.74191 4.49771 -0.019884 0.005233 0.016992
0.22097 8.00214 10.18935 -0.006677 0.018475 -0.045843
1.75665 7.63172 17.04456 -0.006285 0.002628 0.014691
16.02856 8.76827 9.16774 -0.031251 0.012693 0.010511
6.96088 0.80564 16.44563 -0.000414 -0.013993 0.011064
5.91101 2.96999 16.45187 -0.030171 -0.004081 0.005656
10.67415 3.42618 3.34311 0.021451 -0.001725 0.015112
8.32182 10.11024 10.58098 0.017239 0.005908 -0.006798
7.02109 13.36082 0.42242 0.005010 0.007515 0.013311
10.75131 16.86359 12.26574 0.011312 0.006646 0.016873
15.30341 4.12786 0.47042 -0.019753 -0.009691 0.000220
16.04649 3.80713 13.11474 0.003599 -0.000184 0.014073
0.61100 9.55109 6.01802 0.028248 0.001613 0.004921
13.28728 10.76272 2.37138 0.023595 0.002258 -0.014530
12.10218 7.65974 8.47638 0.002899 -0.026942 -0.012521
12.53977 6.37157 7.31404 0.007427 0.002034 0.013918
13.10214 14.30153 4.11904 -0.026039 -0.001392 0.001453
0.55547 15.53571 3.10326 -0.022274 0.000744 -0.018149
13.74334 12.16574 4.91319 -0.016276 -0.010728 0.008566
0.91013 1.01469 2.46016 0.000020 -0.010528 -0.016886
1.86790 3.64390 0.50482 0.022544 -0.001365 -0.007867
3.24989 4.96496 6.01966 -0.018740 0.011181 -0.003705
2.79357 3.00203 7.30617 -0.013616 -0.003571 0.016684
5.97949 6.10448 10.70550 0.003399 0.002112 -0.005943
16.16074 9.78186 0.89977 -0.028585 -0.008001 0.002299
2.40993 8.17509 2.62318 -0.013999 0.000697 -0.004282
2.23576 8.29609 6.67350 -0.018522 -0.001105 0.010526
2.90216 11.35209 13.72195 -0.018618 0.005848 -0.006471
5.78866 9.61513 11.68098 -0.009462 -0.006229 0.010604
0.60949 8.17962 14.59639 0.029413 0.005707 0.015284
0.85180 12.59108 2.29891 0.007390 -0.016857 -0.019088
5.87049 14.88766 14.26180 -0.022823 -0.000122 -0.003466
2.70706 14.46468 11.90424 -0.020857 -0.008167 -0.013372
3.09148 11.88170 16.39542 -0.000656 0.006865 -0.009714
10.70309 6.10196 3.69865 0.005270 -0.009138 0.010178
11.26621 5.49063 10.78365 -0.005027 0.004692 -0.001197
8.42936 3.90605 15.09230 -0.005165 0.009261 0.006245
11.15918 11.12483 5.67671 -0.016723 0.012972 -0.005163
5.84666 8.37994 7.51117 -0.002676 -0.007432 0.000107
6.79426 5.69436 15.49483 0.004202 0.010794 0.004384
6.40526 11.46235 9.25358 -0.004602 0.020921 0.000762
9.35797 11.94810 15.66500 0.011129 0.015953 -0.007997
16.74310 1.09314 5.21482 0.000071 0.001904 0.008012
15.14600 1.44934 2.67550 0.003238 0.018773 0.000455
14.51080 3.34961 8.03383 0.000468 0.002063 0.000906
12.29046 1.81184 6.57971 0.025496 0.005150 0.019569
11.91183 16.72491 9.30227 -0.013688 0.013602 0.005951
15.84699 5.83437 14.52006 -0.006731 0.018793 -0.019218
13.30409 0.90878 14.60799 -0.012730 0.000961 -0.000481
13.52511 9.21347 13.06654 -0.004736 0.006288 -0.003434
11.53326 11.35992 16.49143 0.000083 0.016154 0.014706
15.08318 15.18908 5.87377 0.004197 -0.020769 -0.008901
12.34899 13.89013 2.05282 -0.003145 0.019014 -0.004394
16.61895 13.56170 13.15429 -0.000528 0.024288 0.006901
2.36949 1.04097 1.51318 -0.008813 -0.018587 0.005397
1.04900 3.64550 16.09393 0.000588 -0.008242 0.026890
3.51214 5.62337 4.41559 -0.015123 -0.001503 0.009256
3.91660 2.61402 8.58643 0.028026 0.001599 -0.021063
5.20771 4.94085 9.64853 -0.025245 0.005674 0.010831
16.48952 8.53297 2.06778 -0.005733 0.007315 -0.011433
3.26220 9.21652 1.50600 0.020654 -0.007072 0.014043
3.20075 8.15128 8.12412 0.010356 0.006234 -0.006597
4.07063 11.91694 12.51848 -0.004044 -0.011811 0.026872
7.14670 9.32829 12.70289 0.010514 0.015497 -0.016912
16.96222 9.60601 15.35991 0.004817 -0.009439 0.001984
2.48986 12.22492 1.87427 -0.015931 -0.007086 -0.009274
4.30603 15.47942 14.73774 -0.006693 -0.012738 -0.008636
3.57642 14.90267 10.45503 0.024076 -0.010589 0.005942
3.68097 13.36035 17.06636 0.017288 -0.012943 -0.021925
11.41285 5.51649 5.18058 0.008528 0.012568 -0.007627
11.73999 5.74443 12.45673 0.018734 0.009494 -0.002689
8.86688 3.09860 16.63204 0.025619 0.009921 0.001863
9.57407 10.85821 6.32769 0.010099 0.022220 -0.022178
5.26501 6.97265 8.32885 -0.022652 0.003879 -0.004600
7.26476 7.30358 15.09217 0.015843 -0.011519 0.015186
6.00081 12.82117 10.27968 -0.001722 -0.008076 -0.009659
8.24753 12.70026 14.58917 -0.017599 -0.007991 0.017836
15.04770 0.65216 5.33625 -0.000546 0.012805 -0.006661
16.23690 2.77701 2.37738 0.012529 -0.006897 0.012115
15.05135 2.46673 9.42919 0.024058 0.002016 -0.011315
11.54146 3.12252 7.43409 0.005551 -0.007444 -0.003070
12.05485 0.48437 10.77621 -0.003447 -0.008359 -0.014801
14.28469 5.97645 13.76592 0.015778 0.016031 -0.000309
13.15278 16.49080 15.35258 -0.027055 -0.013914 -0.010127
14.96590 9.02245 12.08489 -0.005955 0.008294 0.015739
10.75592 12.38022 0.53408 -0.004705 -0.015350 0.000099
16.39965 14.55806 4.85799 0.021539 0.008595 -0.005919
13.65707 14.84633 1.45857 -0.014473 -0.004817 -0.005429
0.21769 14.69998 14.29146 -0.010035 -0.007419 -0.009936
6.46189 4.19563 7.20225 0.003170 0.000099 -0.017047
7.35087 3.24055 6.01724 0.015490 0.009270 0.012220
7.46321 5.00551 5.98696 0.014419 -0.008676 0.008079
3.56258 3.13012 15.11123 -0.006857 -0.021850 -0.008277
2.47593 2.02511 14.22203 -0.042594 0.002656 0.009399
3.52008 1.39793 15.52176 -0.001510 0.020407 -0.022478
3.33164 7.05021 16.29738 -0.003516 -0.018522 -0.029502
2.49957 6.45096 14.82682 -0.036814 -0.002316 0.003839
3.54990 5.36770 15.78353 -0.011771 0.017057 -0.005396
5.14527 8.91153 16.18735 -0.008356 0.023997 -0.016934
4.90074 10.66230 16.36827 -0.006957 -0.035754 -0.032799
3.61195 9.63653 15.68199 -0.001533 0.002412 -0.000542
0.38784 16.21618 6.39465 -0.021918 0.011016 -0.011032
2.06686 16.65762 6.75033 -0.009407 -0.015443 -0.002590
1.69707 15.29270 5.66440 -0.011247 0.015537 0.042816
6.20113 7.42354 3.55466 -0.007666 -0.000255 0.000534
7.05131 6.73651 4.95040 0.000216 0.000806 -0.053438
7.95409 7.40661 3.58037 0.002211 -0.008010 -0.000100
6.93664 9.68478 16.14919 0.015052 0.010355 0.000663
7.73881 10.50766 14.77878 -0.000888 -0.002723 0.049324
8.60069 10.19641 16.28124 0.016504 -0.002186 -0.007873
7.20293 14.79126 1.21040 0.004996 0.019724 -0.004543
6.69373 16.49996 0.99352 0.001910 -0.009033 -0.003013
8.42380 16.11572 1.32159 0.038449 0.005135 -0.017812
16.11251 15.91611 7.67838 -0.007937 0.014579 0.005816
15.60872 16.69375 9.16898 -0.002940 0.005466 -0.047909
14.44979 16.49651 7.83823 -0.021389 -0.011205 0.002431
12.18056 4.41003 2.49533 -0.008512 0.012535 -0.008389
13.57452 5.53445 2.38318 -0.000585 -0.013584 -0.009671
12.58858 5.17682 0.93661 -0.002270 -0.005469 0.025563
16.89453 15.72554 16.79323 0.027244 -0.007342 0.006641
15.22534 15.09747 16.85336 0.011294 0.025151 -0.002477
15.67066 16.50880 0.64541 0.007288 -0.015744 -0.036313
14.21435 2.03658 12.57759 0.003641 0.005858 0.003382
13.38843 3.09316 13.75168 -0.000904 -0.021753 -0.038244
12.43832 1.91189 12.82500 0.005845 0.005972 -0.000390
0.93727 7.54002 4.64762 0.002414 -0.017318 -0.016556
1.39168 6.07922 3.73459 0.010334 0.011010 -0.000013
16.85860 6.82360 3.48692 0.000106 -0.002452 0.011145
14.50498 9.91076 4.13044 -0.015689 -0.007379 0.005924
15.29506 8.36780 4.53523 -0.010436 0.019099 0.007302
14.54559 9.34062 5.81554 -0.019773 -0.004956 -0.009970
11.30625 14.37892 10.25362 -0.009696 -0.012736 0.008239
10.34277 12.91656 10.09545 -0.021429 0.012273 0.003470
10.39416 13.75954 11.64164 -0.014333 0.000637 -0.012735
15.62256 13.92027 2.26655 -0.001808 -0.024422 0.011065
15.97050 12.30971 2.93426 0.001374 0.010971 -0.005848
14.52178 12.55208 1.95130 0.003125 0.009439 0.014786
13.35204 14.41526 12.71163 -0.015892 0.028435 -0.019124
12.96748 16.12905 12.96696 -0.010119 -0.037107 -0.031483
11.73687 15.03158 12.34468 -0.057246 -0.012845 0.015565
3.45284 11.65463 6.29793 -0.006677 -0.002968 -0.000240
5.22396 11.60172 6.11315 0.003861 -0.000965 0.003399
4.48396 11.45909 7.73067 -0.002334 0.020600 -0.043134
9.13515 8.06100 9.42022 0.016927 0.009357 0.009375
8.05348 9.19426 8.57936 0.002689 -0.040800 0.021070
7.45536 8.22554 9.94972 0.004764 0.000726 -0.014018
13.29383 16.44309 4.03810 0.009556 0.013876 -0.025944
14.17110 17.02577 2.61075 0.032519 0.003659 0.002048
12.91838 0.90529 3.38027 0.009764 -0.027024 -0.007420
13.61534 3.95177 6.20493 -0.007644 -0.002025 -0.020213
13.61475 4.75851 4.63474 -0.013453 -0.013485 0.008722
12.83333 3.16535 4.80527 -0.038835 0.007361 0.005446
15.74520 6.68762 7.02412 -0.025642 -0.041248 -0.056042
10.95049 6.33257 8.15154 0.000186 0.018994 -0.015748
0.67716 9.22621 8.95039 -0.011028 -0.033172 0.001125
16.03870 11.86342 11.10869 0.029120 -0.040899 0.125509
10.07443 9.17624 13.40916 0.001088 -0.018556 -0.005608
9.08792 6.43454 16.41109 -0.052968 0.112443 0.190397
14.95829 6.91986 0.63761 0.128250 -0.100711 -0.047666
10.61545 7.71432 15.43742 -0.006368 -0.016670 -0.009422
11.99079 7.08633 14.47664 -0.003719 -0.007454 0.024520
10.83523 5.94810 15.20563 -0.010989 0.017507 -0.009811
-----------------------------------------------------------------------------------
total drift: 0.049824 -0.023041 0.062395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9627455232 eV
energy without entropy= -2279.9863661571 energy(sigma->0) = -2279.97061907
d Force = 0.7619045E-02[-0.522E-02, 0.205E-01] d Energy = 0.7555095E-02 0.640E-04
d Force = 0.3051619E+02[ 0.305E+02, 0.306E+02] d Ewald = 0.3051619E+02-0.500E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007555 1 .order -0.007619 -0.020453 0.005215
(g-gl).g = 0.232E-01 g.g = 0.233E-01 gl.gl = 0.123E+00
g(Force) = 0.233E-01 g(Stress)= 0.000E+00 ortho = 0.484E-04
gamma = 0.18838
trial = 0.87796
opt step = 0.69744 (harmonic = 0.69958) maximal distance =0.00330095
next E = -2279.963282 (d E = -0.00809)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3854185E-03 (-0.8958852E-02)
number of electron 1204.0000427 magnetization
augmentation part 54.0717930 magnetization
free energy = -0.227996313413E+04 energy without entropy= -0.227998675210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1785509E-03 (-0.2470380E-03)
number of electron 1204.0000427 magnetization
augmentation part 54.0704772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
0.9039
free energy = -0.227996331268E+04 energy without entropy= -0.227998692690E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3144203E-04 (-0.9390628E-05)
number of electron 1204.0000427 magnetization
augmentation part 54.0704713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
1.0918 1.5024
free energy = -0.227996328124E+04 energy without entropy= -0.227998689704E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5743626E-05 (-0.7112199E-05)
number of electron 1204.0000427 magnetization
augmentation part 54.0704713 magnetization
free energy = -0.227996327549E+04 energy without entropy= -0.227998688911E+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 -89.4631 2 -89.9336 3 -90.2719 4 -88.6302 5 -89.5925
6 -88.8555 7 -89.9637 8 -89.2136 9 -89.2194 10 -88.7894
11 -89.0172 12 -88.8126 13 -89.3723 14 -88.6841 15 -88.5512
16 -89.8234 17 -89.8673 18 -90.1091 19 -90.9889 20 -89.5594
21 -88.6158 22 -89.4335 23 -88.9602 24 -88.1508 25 -90.0778
26 -89.0179 27 -89.2579 28 -90.0175 29 -89.0605 30 -89.1253
31 -87.6268 32 -89.1106 33 -89.2921 34 -89.1103 35 -89.9660
36 -88.7955 37 -88.5101 38 -89.2536 39 -87.9236 40 -90.6145
41 -91.3175 42 -90.9129 43 -90.0699 44 -88.9586 45 -89.8183
46 -89.1531 47 -90.0724 48 -88.5014 49 -90.4520 50 -89.1051
51 -88.8420 52 -89.2640 53 -88.5056 54 -89.3154 55 -89.4284
56 -89.2388 57 -89.1999 58 -88.9364 59 -89.0050 60 -89.3588
61 -89.4322 62 -89.4308 63 -89.6692 64 -89.7450 65 -88.0451
66 -90.3736 67 -90.1567 68 -89.2589 69 -89.7789 70 -54.0205
71 -54.2243 72 -52.8045 73 -53.3801 74 -52.8172 75 -53.2869
76 -53.0385 77 -53.0265 78 -54.7260 79 -52.6908 80 -52.9298
81 -53.3317 82 -53.2019 83 -52.8745 84 -52.7855 85 -53.0510
86 -53.1691 87 -52.1998 88 -52.4300 89 -53.6365 90 -53.0442
91 -52.7696 92 -53.3518 93 -51.8538 94 -53.3480 95 -54.1684
96 -52.8183 97 -53.3795 98 -53.0751 99 -53.3403 100 -53.2198
101 -54.3576 102 -53.1155 103 -53.0628 104 -53.1160 105 -53.3377
106 -53.3184 107 -52.5357 108 -52.8445 109 -52.6803 110 -52.5038
111 -53.1136 112 -52.3933 113 -51.5550 114 -54.4980 115 -52.8058
116 -53.7026 117 -53.1438 118 -52.6199 119 -53.3259 120 -52.8375
121 -52.7643 122 -53.1327 123 -52.6211 124 -53.0883 125 -52.5996
126 -53.5742 127 -53.3507 128 -54.0373 129 -75.2809 130 -75.0120
131 -75.2655 132 -75.4106 133 -75.0434 134 -75.3608 135 -74.8945
136 -75.1991 137 -75.6706 138 -76.4920 139 -75.1575 140 -74.8936
141 -75.5429 142 -75.5406 143 -74.5974 144 -75.6564 145 -75.9691
146 -75.6330 147 -75.9692 148 -77.2643 149 -76.0810 150 -75.5240
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.119 26.679 0.002 0.012 -0.014 0.004 0.022 -0.026
26.679 37.233 0.003 0.016 -0.019 0.006 0.031 -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 1014.70409 1014.70409 1014.70409
Ewald -5212.52165 -8370.44529 -4962.70521 650.38305 -1735.83985 940.80176
Hartree 13037.84263 10421.63249 12487.18431 418.02310 -1739.00721 450.82337
E(xc) -4969.15048 -4970.58458 -4967.68970 1.46149 0.59935 1.37366
Local -22789.24765-17054.14633-22402.50891 -1034.56197 3527.48572 -1316.31949
n-local -577.84655 -578.36776 -537.87127 -12.44427 -3.76728 6.80814
augment 255.14620 256.42477 245.55780 0.64447 -2.26886 -5.08587
Kinetic 19062.83070 19123.71194 18901.00400 -20.19628 -37.16554 -105.12107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -178.2427076 -157.0706795 -222.3248899 3.3095788 10.0363272 -26.7195083
in kB -56.8992968 -50.1406836 -70.9713742 1.0564960 3.2038335 -8.5295003
external PRESSURE = -59.3371182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.176E+02 0.178E+02 0.269E+02 -.209E-11 -.178E-11 0.995E-13 0.176E+02 -.179E+02 -.268E+02 0.760E-02 0.832E-02 0.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68280 1.47976 17.07078 -0.017538 -0.008309 -0.037076
4.48639 1.47396 6.59067 0.017332 0.018162 0.026404
16.79023 4.72338 0.68857 0.000677 -0.008916 0.006107
5.30808 4.12125 5.05431 0.002460 0.006124 0.012118
1.69380 1.81272 9.00770 -0.018452 0.004504 -0.029693
4.79658 1.79637 13.45524 -0.003785 0.016458 0.022928
1.63052 4.66551 10.60873 0.015680 0.012286 0.047406
4.60614 4.61565 11.99441 -0.017191 0.000840 -0.015905
0.30093 7.88432 17.00609 0.051790 -0.012890 0.007158
4.32540 7.12882 6.14896 -0.005150 0.003736 0.011667
1.15784 10.23336 2.22978 0.000247 -0.007382 -0.013943
4.18513 9.48748 3.76424 0.007312 0.006977 -0.011288
1.47327 6.44156 7.93713 -0.009226 0.017416 -0.003590
4.93228 6.83743 14.42452 -0.022876 0.000894 0.014867
5.05968 9.97820 13.86007 -0.010591 0.006486 -0.000955
1.37644 13.25110 0.05289 -0.008926 0.000528 -0.009514
4.47011 13.77704 7.05181 0.021108 -0.019378 0.044169
1.68159 15.88275 2.19419 -0.047794 -0.006325 0.005134
4.11130 15.98352 4.65490 0.010956 0.002822 -0.052372
1.46715 14.59593 7.98015 0.007107 -0.015548 -0.009511
4.40808 13.02524 14.78572 0.013813 -0.002564 0.019764
1.60151 16.18401 10.72310 -0.005498 0.004750 0.033869
4.62298 15.86527 12.37812 0.010489 -0.001001 -0.015368
6.87255 2.10247 15.69710 -0.009521 0.011910 -0.017237
9.93464 1.59528 6.53930 -0.000021 0.000871 0.017077
7.02366 5.23353 2.94358 -0.013168 -0.029213 0.009906
9.69908 4.05760 4.28310 0.004956 -0.001843 -0.040359
7.23406 1.45446 8.43558 0.004746 0.007996 -0.028486
9.83186 2.03782 14.61808 -0.002118 -0.000916 0.012509
7.48478 4.33574 9.99434 0.004777 0.010425 0.017423
9.75669 4.37161 12.43860 0.001457 0.000871 -0.012873
7.18460 6.99812 0.32956 0.042368 -0.003042 -0.013768
9.93520 7.34774 5.65667 0.006895 0.005286 0.024329
6.95283 9.88512 2.01369 -0.020495 0.007687 0.017804
9.69318 10.16983 3.89203 -0.000496 0.023157 -0.012041
7.61129 6.85238 7.90288 0.014695 0.004238 -0.010339
7.60072 11.17445 11.31602 0.031376 0.011553 0.013928
10.22134 11.37196 12.86651 -0.010204 0.010944 -0.015451
7.15309 12.19049 16.60801 -0.005101 0.004352 0.005060
10.19476 13.24591 6.58631 0.005229 -0.011448 0.003774
7.08312 15.96752 3.33066 0.166615 -0.005599 -0.035939
9.94639 15.98341 4.70152 -0.050680 -0.005101 -0.013043
7.43593 13.64344 8.62067 0.017868 0.000618 -0.008576
10.17896 13.78830 14.77273 0.015172 -0.009884 0.028694
7.32359 16.14048 10.60162 -0.008533 -0.012591 0.042090
9.54012 16.50297 13.01731 0.020880 0.003669 -0.035674
12.27858 1.15054 16.71976 -0.005355 0.002864 0.005613
15.88743 1.31297 7.52703 0.024651 0.007356 0.004932
14.00075 3.25332 1.48998 0.017202 0.020158 0.014277
15.30858 2.98988 4.65502 0.000332 0.011068 0.004476
12.84922 1.79704 8.96386 0.004981 -0.006309 -0.010250
15.38276 0.14857 15.57489 -0.004867 0.004933 0.020574
12.96173 3.86310 11.43418 0.011857 0.010064 -0.002078
15.82213 5.01746 12.27138 -0.009760 -0.004201 -0.020683
13.19823 8.02397 16.96631 0.045193 -0.034136 0.039612
16.91323 5.51844 5.57936 -0.016687 -0.018883 -0.001442
12.07562 10.55579 1.53698 0.010981 0.024516 0.047015
16.71630 10.30872 5.16423 0.000444 -0.032419 -0.017748
15.21886 8.16959 14.39133 0.001196 -0.001170 0.019371
12.30066 12.14143 11.09574 0.001148 -0.017547 0.022409
14.85605 11.26753 12.94368 0.014313 0.005380 -0.024083
12.56560 13.57261 16.83334 0.001267 0.012699 -0.018177
15.95726 13.07553 6.79797 -0.007518 0.012636 0.019398
11.89257 16.25984 2.01550 0.007312 0.001648 0.025719
14.28625 13.41621 4.31042 -0.016246 0.020915 -0.004184
13.11052 13.25720 8.49271 0.008205 -0.006376 -0.030365
15.58614 13.28269 15.27387 -0.006642 -0.005428 0.017571
13.57241 15.77203 10.67923 0.006988 0.004611 0.027462
16.10474 15.94942 12.74065 0.026201 0.006970 -0.031626
1.36286 0.56642 1.55291 0.028152 0.027241 0.024991
0.90094 3.41447 0.01699 0.036264 0.018345 -0.003275
4.01613 5.43089 5.37823 -0.030155 -0.018313 -0.009089
3.20967 2.14324 7.87269 0.013331 0.030439 0.007826
5.79245 5.02063 10.58581 0.007947 0.013340 -0.016737
16.96546 9.11486 1.25717 -0.039125 0.012957 0.006412
2.76914 9.21368 2.49851 -0.005910 -0.009596 -0.012524
2.81840 7.56597 7.26800 -0.009337 0.019223 0.002318
17.05963 8.38943 9.18135 0.014751 -0.000378 0.018658
3.97563 11.55894 13.55805 -0.036853 0.005187 -0.025627
6.41975 10.12597 12.44517 0.006682 -0.033280 -0.022224
16.86987 8.50520 15.28231 0.017028 0.005819 -0.026131
1.44439 12.02957 1.55257 0.029750 0.028130 0.041000
4.79569 14.80902 13.99984 0.027732 0.026771 0.037560
3.13208 15.33550 11.36975 -0.008693 -0.024563 -0.012828
3.03371 12.98120 16.24637 0.003672 -0.000299 0.015133
10.43522 5.76189 4.72056 0.046148 -0.002936 -0.005889
11.47057 4.95736 11.72976 -0.012147 0.012301 0.006622
8.52904 2.92126 15.59773 -0.006627 0.011986 0.008085
10.10785 11.46302 5.56765 0.023876 -0.038377 0.019230
5.79435 7.27496 7.40050 -0.005982 -0.000209 0.020791
6.47607 6.74917 15.63935 0.033826 -0.002284 -0.012774
6.86730 12.26489 9.86512 -0.045866 -0.004222 -0.001707
8.77726 12.88320 15.55168 0.010415 -0.011250 -0.024017
15.77261 1.44060 5.61692 0.007336 -0.043577 -0.031142
15.22046 2.54391 2.74150 0.029467 -0.019160 -0.015136
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10.61587 7.71425 15.43752 -0.012315 -0.013195 -0.009643
11.99050 7.08634 14.47674 0.002031 -0.006538 0.018494
10.83561 5.94832 15.20575 -0.016033 0.009583 -0.010149
-----------------------------------------------------------------------------------
total drift: 0.060374 -0.029125 0.059569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9632754943 eV
energy without entropy= -2279.9868891126 energy(sigma->0) = -2279.97114670
d Force = 0.4992894E-03[-0.737E-04, 0.107E-02] d Energy = 0.5299711E-03-0.307E-04
d Force =-0.6267636E+01[-0.627E+01,-0.627E+01] d Ewald =-0.6267635E+01-0.345E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4365463E-02 (-0.1339364E+00)
number of electron 1204.0000430 magnetization
augmentation part 54.0584657 magnetization
free energy = -0.227996764670E+04 energy without entropy= -0.227999124692E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2382373E-02 (-0.3175087E-02)
number of electron 1204.0000430 magnetization
augmentation part 54.0616703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
0.9145
free energy = -0.227997002907E+04 energy without entropy= -0.227999365290E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3993210E-03 (-0.9672297E-04)
number of electron 1204.0000430 magnetization
augmentation part 54.0609156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
1.0700 1.6068
free energy = -0.227996962975E+04 energy without entropy= -0.227999324013E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1217652E-03 (-0.6966575E-04)
number of electron 1204.0000430 magnetization
augmentation part 54.0595782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
1.8329 0.9481 0.9481
free energy = -0.227996950799E+04 energy without entropy= -0.227999310843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9429205E-06 (-0.1335975E-04)
number of electron 1204.0000430 magnetization
augmentation part 54.0599307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
2.2370 1.0744 1.0744 0.8083
free energy = -0.227996950704E+04 energy without entropy= -0.227999310703E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1432491E-05 (-0.5974032E-05)
number of electron 1204.0000430 magnetization
augmentation part 54.0599307 magnetization
free energy = -0.227996950561E+04 energy without entropy= -0.227999310402E+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 -89.4625 2 -89.9293 3 -90.2788 4 -88.6361 5 -89.5917
6 -88.8609 7 -89.9661 8 -89.2170 9 -89.2246 10 -88.7899
11 -89.0176 12 -88.8159 13 -89.3725 14 -88.6855 15 -88.5524
16 -89.8203 17 -89.8662 18 -90.1047 19 -90.9672 20 -89.5592
21 -88.6112 22 -89.4326 23 -88.9605 24 -88.1571 25 -90.0791
26 -89.0245 27 -89.2621 28 -90.0201 29 -89.0612 30 -89.1256
31 -87.6300 32 -89.1143 33 -89.2932 34 -89.1224 35 -89.9667
36 -88.8009 37 -88.5142 38 -89.2611 39 -87.9293 40 -90.6164
41 -91.3316 42 -90.9259 43 -90.0713 44 -88.9630 45 -89.8197
46 -89.1567 47 -90.0715 48 -88.5037 49 -90.4529 50 -89.1067
51 -88.8414 52 -89.2674 53 -88.5096 54 -89.3158 55 -89.4240
56 -89.2460 57 -89.2017 58 -88.9379 59 -89.0053 60 -89.3629
61 -89.4363 62 -89.4312 63 -89.6692 64 -89.7487 65 -88.0501
66 -90.3738 67 -90.1557 68 -89.2601 69 -89.7801 70 -54.0155
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76 -53.0400 77 -53.0265 78 -54.7304 79 -52.6894 80 -52.9323
81 -53.3340 82 -53.1996 83 -52.8718 84 -52.7860 85 -53.0463
86 -53.1695 87 -52.2032 88 -52.4321 89 -53.6403 90 -53.0481
91 -52.7684 92 -53.3544 93 -51.8588 94 -53.3460 95 -54.1669
96 -52.8202 97 -53.3788 98 -53.0740 99 -53.3393 100 -53.2210
101 -54.3618 102 -53.1153 103 -53.0631 104 -53.1167 105 -53.3377
106 -53.3184 107 -52.5438 108 -52.8496 109 -52.6853 110 -52.5041
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116 -53.7037 117 -53.1457 118 -52.6218 119 -53.3285 120 -52.8410
121 -52.7662 122 -53.1328 123 -52.6235 124 -53.0904 125 -52.6041
126 -53.5780 127 -53.3558 128 -54.0343 129 -75.2784 130 -75.0157
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136 -75.2018 137 -75.6729 138 -76.4968 139 -75.1585 140 -74.8975
141 -75.5404 142 -75.5367 143 -74.5949 144 -75.6546 145 -75.9529
146 -75.6301 147 -75.9526 148 -77.2376 149 -76.0680 150 -75.5203
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161 -74.3600 162 -75.1439 163 -71.4987 164 -74.4054 165 -74.9598
166 -74.9711 167 -75.3057 168 -74.8246 169 -75.3679 170 -74.9842
171 -75.2209 172 -74.8744 173 -75.2399 174 -74.9041 175 -75.1276
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206 -75.3265 207 -75.1372 208 -75.6044 209 -75.5816 210 -75.3651
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281 -36.4667 282 -36.5915 283 -37.2156 284 -37.0595 285 -36.7186
286 -36.7784 287 -36.8009 288 -37.0922 289 -36.1404 290 -36.5852
291 -36.8659 292 -36.9850 293 -36.3421 294 -37.0515 295 -36.0957
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301 -37.1090 302 -37.2460 303 -36.9945 304 -36.9918 305 -37.1536
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321 -36.9435 322 -37.1216 323 -36.3172 324 -36.4194 325 -36.3908
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376 -38.9270 377 -39.6987 378 -36.3037 379 -36.4619 380 -36.1652
E-fermi : 0.8234 XC(G=0): -7.2180 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5213.22991 -8381.85637 -4972.21246 649.03853 -1732.99571 941.44291
Hartree 13033.00893 10413.70420 12479.80770 416.60954 -1736.67099 451.27884
E(xc) -4968.75243 -4970.22270 -4967.32625 1.45871 0.60019 1.36723
Local -22782.51225-17035.42394-22385.67549 -1031.72727 3522.37638 -1317.25100
n-local -577.86676 -578.70775 -538.28133 -12.40205 -3.76286 6.90733
augment 255.07551 256.39340 245.52591 0.64104 -2.27335 -5.09228
Kinetic 19059.03630 19122.93268 18900.18020 -20.21215 -37.25468 -105.16860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -180.5365108 -158.4763871 -223.2776087 3.4063589 10.0189793 -26.5155663
in kB -57.6315331 -50.5894188 -71.2755046 1.0873905 3.1982957 -8.4643972
external PRESSURE = -59.8321522 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.166E+02 0.177E+02 0.267E+02 -.134E-11 0.263E-12 0.217E-12 0.167E+02 -.178E+02 -.266E+02 -.222E-01 0.264E-01 -.426E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68251 1.47962 17.07041 0.001641 -0.000019 -0.026868
4.48610 1.47425 6.59092 0.002733 -0.005387 -0.001538
16.79037 4.72343 0.68908 0.004328 -0.017306 -0.002661
5.30759 4.12109 5.05446 -0.002034 0.000428 0.004306
1.69398 1.81285 9.00756 -0.007861 -0.001312 -0.017221
4.79738 1.79644 13.45558 -0.020006 0.001560 0.008182
1.63071 4.66575 10.60912 0.006821 0.012439 0.026861
4.60651 4.61576 11.99455 -0.013520 0.003694 -0.015804
0.30234 7.88427 17.00638 0.031337 -0.002393 -0.000562
4.32559 7.12884 6.14896 -0.020522 -0.001246 0.016580
1.15770 10.23339 2.22908 -0.002096 -0.001498 -0.002737
4.18479 9.48759 3.76476 -0.001170 0.006369 -0.007935
1.47285 6.44208 7.93706 -0.010175 0.005407 -0.010631
4.93197 6.83743 14.42448 -0.020939 0.008885 0.020769
5.05986 9.97836 13.85999 -0.031036 0.007887 0.004026
1.37624 13.25105 0.05341 -0.003157 0.003451 -0.016623
4.47084 13.77666 7.05214 0.003649 -0.014878 0.019248
1.68006 15.88263 2.19420 -0.028346 0.000211 0.013778
4.11040 15.98344 4.65453 -0.000988 0.004709 -0.035703
1.46720 14.59611 7.98052 0.006556 -0.005478 -0.019690
4.40781 13.02558 14.78574 -0.000210 -0.002523 0.011676
1.60143 16.18402 10.72348 -0.003308 0.005029 0.024271
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13.65718 14.84622 1.45833 0.017630 -0.000849 0.004899
0.21783 14.69984 14.29119 0.012952 -0.001642 0.002041
6.46166 4.19564 7.20231 0.007064 0.000636 -0.022084
7.35187 3.24045 6.01763 0.009777 0.013933 0.012328
7.46425 5.00559 5.98718 0.005126 -0.016265 0.009874
3.56256 3.13012 15.11134 -0.009158 -0.023269 -0.009617
2.47418 2.02523 14.22252 -0.018313 0.003815 0.015052
3.52023 1.39811 15.52166 -0.003581 0.020246 -0.022665
3.33146 7.05017 16.29721 -0.004841 -0.017345 -0.028029
2.49789 6.45094 14.82691 -0.022108 -0.003790 0.011016
3.54969 5.36762 15.78367 -0.015340 0.021874 -0.008109
5.14557 8.91187 16.18712 -0.011971 0.016697 -0.013006
4.90085 10.66182 16.36779 -0.008530 -0.019212 -0.019058
3.61110 9.63662 15.68197 -0.008545 -0.000070 0.002632
0.38700 16.21639 6.39429 -0.005949 0.009054 -0.009443
2.06732 16.65744 6.75035 -0.005287 -0.003019 -0.003722
1.69719 15.29271 5.66506 -0.007419 0.011634 0.027181
6.20040 7.42345 3.55470 -0.001319 0.001616 0.000733
7.05128 6.73636 4.94980 0.000097 0.002552 -0.030433
7.95477 7.40640 3.58036 -0.003272 -0.006161 -0.000077
6.93662 9.68475 16.14928 0.017657 0.005295 0.002268
7.73888 10.50759 14.77942 0.002683 -0.004783 0.028877
8.60183 10.19640 16.28096 0.018148 -0.007096 -0.005167
7.20279 14.79101 1.21007 0.007473 0.019407 -0.006986
6.69305 16.49993 0.99334 0.006575 -0.006560 -0.004072
8.42515 16.11573 1.32112 0.015509 0.001280 -0.022474
16.11287 15.91633 7.67848 -0.012558 0.009103 0.004001
15.60889 16.69394 9.16843 -0.006007 0.001334 -0.030633
14.44868 16.49620 7.83835 -0.019343 -0.014024 0.002335
12.17969 4.41033 2.49519 -0.010745 0.013311 -0.002118
13.57506 5.53440 2.38309 -0.008483 -0.012685 -0.008621
12.58799 5.17699 0.93674 -0.003085 -0.001966 0.021333
16.89560 15.72544 16.79347 0.019185 -0.009555 0.008479
15.22496 15.09787 16.85334 0.011710 0.013557 -0.001994
15.67062 16.50871 0.64509 0.008959 -0.012597 -0.025029
14.21519 2.03670 12.57766 0.003671 -0.002249 0.003791
13.38852 3.09291 13.75134 0.000222 -0.020093 -0.027577
12.43782 1.91191 12.82504 0.007488 -0.001265 0.000023
0.93776 7.54007 4.64745 0.001824 -0.010051 -0.016611
1.39265 6.07952 3.73447 0.000108 0.012823 0.000755
16.85793 6.82360 3.48708 0.006176 0.000258 0.007088
14.50395 9.91072 4.13032 -0.005651 -0.012118 0.013036
15.29491 8.36765 4.53522 -0.014616 0.022543 0.008592
14.54443 9.34041 5.81564 -0.012297 -0.004838 -0.016360
11.30616 14.37896 10.25365 -0.011135 -0.012290 0.007427
10.34170 12.91695 10.09553 -0.023274 0.009059 -0.002648
10.39318 13.75972 11.64150 -0.011946 0.001312 -0.013151
15.62307 13.92010 2.26660 -0.002955 -0.020558 0.006918
15.97113 12.30995 2.93413 -0.001651 0.006842 -0.004872
14.52124 12.55223 1.95150 0.006668 0.006797 0.008444
13.35240 14.41559 12.71132 -0.010704 0.012841 -0.009235
12.96753 16.12870 12.96656 -0.007687 -0.021065 -0.015397
11.73521 15.03137 12.34520 -0.002992 -0.004338 0.014536
3.45209 11.65454 6.29794 -0.001921 -0.005540 -0.003136
5.22476 11.60168 6.11317 0.000088 -0.005758 -0.001052
4.48401 11.45927 7.73020 -0.002248 0.009206 -0.033147
9.13619 8.06134 9.42051 0.014528 0.011408 0.014431
8.05341 9.19387 8.57960 0.004784 -0.027119 0.017720
7.45479 8.22563 9.94965 0.008201 0.001104 -0.006383
13.29421 16.44312 4.03796 0.010623 0.014196 -0.026649
14.17261 17.02590 2.61079 0.015441 0.003509 0.007548
12.91831 0.90515 3.38031 0.014248 -0.027278 -0.008414
13.61505 3.95189 6.20505 -0.008752 -0.003359 -0.023779
13.61420 4.75870 4.63480 -0.013969 -0.020077 0.011334
12.83153 3.16555 4.80546 -0.025132 0.013113 0.008392
15.74471 6.68712 7.02352 -0.011576 0.005300 0.010672
10.94971 6.33297 8.15127 0.011697 0.021231 -0.017865
0.67784 9.22560 8.95033 -0.016204 -0.028310 -0.001269
16.03919 11.86291 11.11046 0.003473 0.015073 -0.038445
10.07447 9.17568 13.40903 0.001521 0.007266 0.006644
9.08756 6.43592 16.41358 0.036026 -0.040549 -0.059109
14.96047 6.91796 0.63726 -0.035201 0.021219 0.027865
10.61445 7.71410 15.43701 0.002899 -0.019763 -0.009965
11.99132 7.08614 14.47695 -0.009841 -0.007056 0.024382
10.83422 5.94798 15.20518 -0.006782 0.020856 -0.011025
-----------------------------------------------------------------------------------
total drift: 0.059867 -0.034754 0.087154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9695056122 eV
energy without entropy= -2279.9931040192 energy(sigma->0) = -2279.97737175
d Force = 0.6273168E-02[ 0.117E-02, 0.114E-01] d Energy = 0.6230118E-02 0.431E-04
d Force = 0.2162667E+02[ 0.216E+02, 0.216E+02] d Ewald = 0.2162667E+02 0.396E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006230 1 .order -0.006273 -0.011377 -0.001170
(g-gl).g = 0.209E-01 g.g = 0.212E-01 gl.gl = 0.233E-01
g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho = 0.408E-03
gamma = 0.89667
trial = 0.52725
opt step = 0.58943 (harmonic = 0.58767) maximal distance =0.00299712
next E = -2279.969575 (d E = -0.00630)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5798759E-04 (-0.1894226E-02)
number of electron 1204.0000430 magnetization
augmentation part 54.0586103 magnetization
free energy = -0.227996956503E+04 energy without entropy= -0.227999316178E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3146850E-04 (-0.4527101E-04)
number of electron 1204.0000430 magnetization
augmentation part 54.0589578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
0.9925
free energy = -0.227996959650E+04 energy without entropy= -0.227999319515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.7413502E-05 (-0.1148705E-05)
number of electron 1204.0000430 magnetization
augmentation part 54.0589578 magnetization
free energy = -0.227996958909E+04 energy without entropy= -0.227999318543E+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 -89.4622 2 -89.9286 3 -90.2792 4 -88.6363 5 -89.5914
6 -88.8611 7 -89.9661 8 -89.2172 9 -89.2247 10 -88.7900
11 -89.0175 12 -88.8162 13 -89.3724 14 -88.6856 15 -88.5524
16 -89.8199 17 -89.8656 18 -90.1039 19 -90.9650 20 -89.5586
21 -88.6108 22 -89.4324 23 -88.9603 24 -88.1575 25 -90.0794
26 -89.0249 27 -89.2624 28 -90.0201 29 -89.0611 30 -89.1257
31 -87.6300 32 -89.1145 33 -89.2933 34 -89.1233 35 -89.9670
36 -88.8013 37 -88.5145 38 -89.2615 39 -87.9299 40 -90.6169
41 -91.3322 42 -90.9273 43 -90.0714 44 -88.9633 45 -89.8197
46 -89.1567 47 -90.0715 48 -88.5035 49 -90.4528 50 -89.1066
51 -88.8414 52 -89.2674 53 -88.5097 54 -89.3157 55 -89.4231
56 -89.2464 57 -89.2016 58 -88.9378 59 -89.0050 60 -89.3629
61 -89.4363 62 -89.4313 63 -89.6688 64 -89.7492 65 -88.0502
66 -90.3737 67 -90.1555 68 -89.2600 69 -89.7801 70 -54.0148
71 -54.2246 72 -52.8054 73 -53.3776 74 -52.8188 75 -53.2893
76 -53.0401 77 -53.0265 78 -54.7305 79 -52.6893 80 -52.9325
81 -53.3339 82 -53.1995 83 -52.8716 84 -52.7860 85 -53.0458
86 -53.1696 87 -52.2032 88 -52.4322 89 -53.6411 90 -53.0485
91 -52.7683 92 -53.3549 93 -51.8593 94 -53.3457 95 -54.1666
96 -52.8201 97 -53.3789 98 -53.0739 99 -53.3392 100 -53.2209
101 -54.3620 102 -53.1152 103 -53.0631 104 -53.1164 105 -53.3380
106 -53.3185 107 -52.5442 108 -52.8498 109 -52.6857 110 -52.5041
111 -53.1104 112 -52.3963 113 -51.5560 114 -54.5114 115 -52.8038
116 -53.7036 117 -53.1458 118 -52.6218 119 -53.3286 120 -52.8410
121 -52.7661 122 -53.1326 123 -52.6234 124 -53.0904 125 -52.6046
126 -53.5783 127 -53.3561 128 -54.0335 129 -75.2777 130 -75.0153
131 -75.2676 132 -75.4058 133 -75.0431 134 -75.3571 135 -74.8950
136 -75.2017 137 -75.6725 138 -76.4970 139 -75.1586 140 -74.8981
141 -75.5403 142 -75.5365 143 -74.5948 144 -75.6542 145 -75.9510
146 -75.6293 147 -75.9502 148 -77.2361 149 -76.0659 150 -75.5196
151 -75.5022 152 -75.3066 153 -75.1004 154 -75.1757 155 -75.5254
156 -75.5259 157 -75.2555 158 -75.6088 159 -75.5475 160 -75.4131
161 -74.3601 162 -75.1439 163 -71.4990 164 -74.4055 165 -74.9596
166 -74.9712 167 -75.3056 168 -74.8254 169 -75.3678 170 -74.9847
171 -75.2214 172 -74.8744 173 -75.2395 174 -74.9038 175 -75.1275
176 -75.1031 177 -74.6332 178 -73.5011 179 -76.0486 180 -75.9951
181 -76.0919 182 -77.2342 183 -75.6321 184 -75.5158 185 -75.1706
186 -75.3791 187 -75.0608 188 -75.3528 189 -74.1458 190 -75.8172
191 -76.4724 192 -75.6879 193 -74.8621 194 -75.4759 195 -74.9942
196 -75.3702 197 -75.4433 198 -75.3943 199 -75.4785 200 -75.3363
201 -75.2427 202 -75.0868 203 -75.4580 204 -75.3781 205 -75.4055
206 -75.3257 207 -75.1358 208 -75.6040 209 -75.5816 210 -75.3646
211 -75.4098 212 -75.4959 213 -75.3324 214 -75.3025 215 -75.5066
216 -75.1401 217 -36.7622 218 -35.7874 219 -35.1255 220 -36.9519
221 -35.7317 222 -37.0550 223 -35.1397 224 -35.0299 225 -35.4234
226 -34.8960 227 -33.9557 228 -35.2597 229 -37.6312 230 -35.1969
231 -35.4054 232 -35.3868 233 -36.6217 234 -36.6118 235 -35.5897
236 -35.9712 237 -35.4004 238 -37.6364 239 -37.9692 240 -36.9047
241 -37.1525 242 -36.6959 243 -37.0642 244 -36.9941 245 -37.0028
246 -36.5546 247 -36.7849 248 -37.2036 249 -37.0596 250 -36.5508
251 -36.8610 252 -36.8850 253 -37.0624 254 -36.1631 255 -36.1029
256 -36.8603 257 -36.9844 258 -36.4321 259 -37.1216 260 -36.0718
261 -37.3206 262 -38.0466 263 -36.8313 264 -37.2302 265 -36.9662
266 -37.0913 267 -37.1283 268 -37.0016 269 -36.8202 270 -37.1895
271 -37.2788 272 -36.9337 273 -37.7190 274 -37.9136 275 -36.9475
276 -37.1686 277 -36.8096 278 -37.2034 279 -36.9275 280 -37.0250
281 -36.4665 282 -36.5923 283 -37.2152 284 -37.0607 285 -36.7187
286 -36.7782 287 -36.8009 288 -37.0936 289 -36.1405 290 -36.5850
291 -36.8670 292 -36.9859 293 -36.3429 294 -37.0530 295 -36.0963
296 -37.3789 297 -38.2114 298 -36.8763 299 -37.0948 300 -36.9002
301 -37.1104 302 -37.2461 303 -36.9947 304 -36.9932 305 -37.1536
306 -37.3987 307 -37.1556 308 -36.5468 309 -36.5254 310 -36.6391
311 -36.7447 312 -36.6953 313 -36.7686 314 -36.5622 315 -36.5844
316 -36.6224 317 -36.2927 318 -36.1581 319 -36.4819 320 -37.0401
321 -36.9430 322 -37.1207 323 -36.3175 324 -36.4196 325 -36.3910
326 -35.5171 327 -35.5000 328 -35.4950 329 -37.6656 330 -38.0515
331 -38.0207 332 -36.8321 333 -36.6800 334 -36.8098 335 -37.5346
336 -37.4063 337 -37.1449 338 -37.1078 339 -37.0991 340 -37.2627
341 -36.4648 342 -36.5442 343 -36.4255 344 -37.1342 345 -37.1883
346 -37.2213 347 -36.6240 348 -36.6424 349 -36.5996 350 -36.6740
351 -36.5840 352 -36.5228 353 -36.9757 354 -36.9216 355 -36.8942
356 -36.5060 357 -36.6021 358 -36.4677 359 -36.8219 360 -36.8392
361 -36.9705 362 -36.4123 363 -36.4960 364 -36.4821 365 -37.3709
366 -37.5814 367 -37.4997 368 -37.1036 369 -37.1704 370 -37.2949
371 -39.1705 372 -36.6710 373 -36.9798 374 -39.7331 375 -39.5409
376 -38.9357 377 -39.6929 378 -36.3027 379 -36.4610 380 -36.1643
E-fermi : 0.8234 XC(G=0): -7.2181 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6384 2.00000
2 -21.1982 2.00000
3 -20.6346 2.00000
4 -20.5050 2.00000
5 -20.4824 2.00000
6 -20.3948 2.00000
7 -20.3284 2.00000
8 -20.2496 2.00000
9 -20.2327 2.00000
10 -20.2047 2.00000
11 -20.1786 2.00000
12 -20.1497 2.00000
13 -20.1282 2.00000
14 -20.0824 2.00000
15 -20.0750 2.00000
16 -20.0684 2.00000
17 -20.0119 2.00000
18 -19.9140 2.00000
19 -19.8679 2.00000
20 -19.8252 2.00000
21 -19.7928 2.00000
22 -19.7654 2.00000
23 -19.7287 2.00000
24 -19.7064 2.00000
25 -19.6874 2.00000
26 -19.6647 2.00000
27 -19.6309 2.00000
28 -19.6253 2.00000
29 -19.6082 2.00000
30 -19.6023 2.00000
31 -19.5745 2.00000
32 -19.5521 2.00000
33 -19.4923 2.00000
34 -19.4690 2.00000
35 -19.4583 2.00000
36 -19.4318 2.00000
37 -19.4073 2.00000
38 -19.3869 2.00000
39 -19.3400 2.00000
40 -19.3196 2.00000
41 -19.2932 2.00000
42 -19.2881 2.00000
43 -19.2693 2.00000
44 -19.2645 2.00000
45 -19.2186 2.00000
46 -19.2155 2.00000
47 -19.1806 2.00000
48 -19.1748 2.00000
49 -19.1677 2.00000
50 -19.1329 2.00000
51 -19.1161 2.00000
52 -19.1089 2.00000
53 -19.0964 2.00000
54 -19.0727 2.00000
55 -19.0594 2.00000
56 -19.0358 2.00000
57 -19.0221 2.00000
58 -19.0060 2.00000
59 -18.9979 2.00000
60 -18.9806 2.00000
61 -18.9542 2.00000
62 -18.9354 2.00000
63 -18.9338 2.00000
64 -18.9276 2.00000
65 -18.8964 2.00000
66 -18.8468 2.00000
67 -18.8428 2.00000
68 -18.8382 2.00000
69 -18.8358 2.00000
70 -18.7939 2.00000
71 -18.7747 2.00000
72 -18.7583 2.00000
73 -18.7512 2.00000
74 -18.7159 2.00000
75 -18.6841 2.00000
76 -18.6456 2.00000
77 -18.6246 2.00000
78 -18.6097 2.00000
79 -18.5945 2.00000
80 -18.5647 2.00000
81 -18.4634 2.00000
82 -18.3470 2.00000
83 -18.3143 2.00000
84 -18.2839 2.00000
85 -18.0361 2.00000
86 -17.9556 2.00000
87 -17.1560 2.00000
88 -15.1151 2.00000
89 -13.6032 2.00000
90 -13.5352 2.00000
91 -13.2164 2.00000
92 -13.0307 2.00000
93 -12.9325 2.00000
94 -12.8351 2.00000
95 -12.7535 2.00000
96 -12.7270 2.00000
97 -12.7153 2.00000
98 -12.6585 2.00000
99 -12.6062 2.00000
100 -12.5465 2.00000
101 -12.5057 2.00000
102 -12.4692 2.00000
103 -12.4423 2.00000
104 -12.4085 2.00000
105 -12.3870 2.00000
106 -12.3592 2.00000
107 -12.3249 2.00000
108 -12.2985 2.00000
109 -12.2769 2.00000
110 -12.2553 2.00000
111 -12.2108 2.00000
112 -12.2065 2.00000
113 -12.1771 2.00000
114 -12.1239 2.00000
115 -12.1201 2.00000
116 -12.0895 2.00000
117 -12.0862 2.00000
118 -12.0450 2.00000
119 -12.0270 2.00000
120 -11.9728 2.00000
121 -11.9636 2.00000
122 -11.9309 2.00000
123 -11.8987 2.00000
124 -11.8916 2.00000
125 -11.8746 2.00000
126 -11.8484 2.00000
127 -11.8228 2.00000
128 -11.8137 2.00000
129 -11.8055 2.00000
130 -11.7724 2.00000
131 -11.7361 2.00000
132 -11.7119 2.00000
133 -11.7007 2.00000
134 -11.6599 2.00000
135 -11.6046 2.00000
136 -11.5829 2.00000
137 -11.5668 2.00000
138 -11.5541 2.00000
139 -11.5072 2.00000
140 -11.4899 2.00000
141 -11.4153 2.00000
142 -11.3906 2.00000
143 -11.3718 2.00000
144 -11.3012 2.00000
145 -11.1490 2.00000
146 -11.0307 2.00000
147 -11.0251 2.00000
148 -10.6178 2.00000
149 -10.4592 2.00000
150 -10.3627 2.00000
151 -10.1289 2.00000
152 -10.0815 2.00000
153 -10.0424 2.00000
154 -9.8632 2.00000
155 -9.8143 2.00000
156 -9.7989 2.00000
157 -9.7590 2.00000
158 -9.6289 2.00000
159 -9.5795 2.00000
160 -9.4670 2.00000
161 -9.4519 2.00000
162 -9.3775 2.00000
163 -9.3570 2.00000
164 -9.3115 2.00000
165 -9.2761 2.00000
166 -9.1733 2.00000
167 -9.1557 2.00000
168 -9.1373 2.00000
169 -9.0531 2.00000
170 -8.9625 2.00000
171 -8.9473 2.00000
172 -8.8984 2.00000
173 -8.8622 2.00000
174 -8.8106 2.00000
175 -8.7768 2.00000
176 -8.7089 2.00000
177 -8.6704 2.00000
178 -8.6216 2.00000
179 -8.5624 2.00000
180 -8.4254 2.00000
181 -8.3766 2.00000
182 -8.3068 2.00000
183 -8.2555 2.00000
184 -8.1943 2.00000
185 -8.1628 2.00000
186 -8.1484 2.00000
187 -8.0743 2.00000
188 -8.0576 2.00000
189 -8.0080 2.00000
190 -7.9567 2.00000
191 -7.9343 2.00000
192 -7.8909 2.00000
193 -7.8147 2.00000
194 -7.7564 2.00000
195 -7.7161 2.00000
196 -7.6787 2.00000
197 -7.6419 2.00000
198 -7.6065 2.00000
199 -7.5643 2.00000
200 -7.5403 2.00000
201 -7.5141 2.00000
202 -7.4941 2.00000
203 -7.4589 2.00000
204 -7.4115 2.00000
205 -7.3873 2.00000
206 -7.3177 2.00000
207 -7.3084 2.00000
208 -7.2718 2.00000
209 -7.2405 2.00000
210 -7.2270 2.00000
211 -7.1874 2.00000
212 -7.1621 2.00000
213 -7.1182 2.00000
214 -7.0951 2.00000
215 -7.0709 2.00000
216 -7.0333 2.00000
217 -7.0035 2.00000
218 -6.9651 2.00000
219 -6.9389 2.00000
220 -6.8990 2.00000
221 -6.8645 2.00000
222 -6.7886 2.00000
223 -6.7603 2.00000
224 -6.7209 2.00000
225 -6.6818 2.00000
226 -6.6683 2.00000
227 -6.6574 2.00000
228 -6.6402 2.00000
229 -6.6230 2.00000
230 -6.5773 2.00000
231 -6.5607 2.00000
232 -6.5096 2.00000
233 -6.4707 2.00000
234 -6.4566 2.00000
235 -6.3769 2.00000
236 -6.3351 2.00000
237 -6.3055 2.00000
238 -6.2815 2.00000
239 -6.2025 2.00000
240 -6.1497 2.00000
241 -6.1352 2.00000
242 -6.1070 2.00000
243 -6.0786 2.00000
244 -6.0473 2.00000
245 -6.0229 2.00000
246 -6.0149 2.00000
247 -5.9875 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5213.31159 -8383.20212 -4973.33369 648.88019 -1732.66063 941.51840
Hartree 13032.38213 10412.73005 12478.89786 416.43314 -1736.38776 451.32525
E(xc) -4968.70480 -4970.17896 -4967.28251 1.45816 0.60023 1.36629
Local -22781.66075-17033.17826-22383.64856 -1031.38240 3521.76552 -1317.34868
n-local -577.88098 -578.76712 -538.34681 -12.39565 -3.76282 6.92034
augment 255.07070 256.39300 245.52519 0.64050 -2.27392 -5.09308
Kinetic 19058.55312 19122.81141 18900.05235 -20.21467 -37.26637 -105.17508
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -180.8480792 -158.6878965 -223.4320874 3.4192685 10.0142497 -26.4865532
in kB -57.7309932 -50.6569376 -71.3248179 1.0915116 3.1967858 -8.4551355
external PRESSURE = -59.9042496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.896E+01 -.454E+02 -.186E+02 -.103E+02 0.504E+02 0.199E+02 0.139E+01 -.499E+01 -.135E+01 -.606E-03 -.421E-03 0.148E-04
0.105E+02 -.222E+02 -.428E+02 -.109E+02 0.232E+02 0.482E+02 0.367E+00 -.945E+00 -.540E+01 0.256E-03 0.247E-04 -.264E-03
0.982E+01 -.532E+02 0.199E+02 -.102E+02 0.580E+02 -.222E+02 0.378E+00 -.490E+01 0.232E+01 0.451E-03 -.253E-03 0.230E-03
0.341E+02 0.185E+02 0.171E+02 -.383E+02 -.214E+02 -.186E+02 0.423E+01 0.294E+01 0.152E+01 0.232E-03 -.910E-04 0.352E-04
0.228E+02 -.577E+02 -.643E+02 -.213E+02 0.621E+02 0.707E+02 -.153E+01 -.446E+01 -.637E+01 0.343E-03 -.127E-03 -.197E-03
0.786E+01 0.235E+02 -.406E+02 -.116E+02 -.268E+02 0.429E+02 0.378E+01 0.332E+01 -.237E+01 -.135E-03 0.638E-04 -.108E-03
-.338E+02 -.595E+02 -.103E+02 0.372E+02 0.637E+02 0.914E+01 -.342E+01 -.427E+01 0.114E+01 -.299E-04 -.429E-03 -.242E-04
-.217E+02 -.230E+01 0.910E+02 0.204E+02 0.498E+01 -.988E+02 0.124E+01 -.266E+01 0.779E+01 -.681E-03 0.896E-04 -.297E-03
0.215E+01 0.102E+03 0.410E+02 -.229E+01 -.110E+03 -.443E+02 0.144E+00 0.757E+01 0.336E+01 -.407E-03 0.481E-03 -.613E-03
-.284E+02 0.487E+02 0.641E+02 0.310E+02 -.529E+02 -.709E+02 -.254E+01 0.413E+01 0.677E+01 -.624E-03 -.384E-03 -.389E-03
-.566E+02 0.480E+02 0.107E+02 0.627E+02 -.524E+02 -.133E+02 -.615E+01 0.441E+01 0.260E+01 0.559E-04 -.714E-04 0.338E-03
0.369E+02 -.318E+02 0.124E+02 -.407E+02 0.360E+02 -.120E+02 0.386E+01 -.415E+01 -.385E+00 -.105E-03 0.123E-03 -.134E-03
-.206E+02 -.285E+01 0.600E+02 0.237E+02 0.374E+01 -.645E+02 -.310E+01 -.898E+00 0.446E+01 0.350E-04 -.173E-03 -.393E-03
0.185E+02 0.428E+02 0.102E+02 -.213E+02 -.478E+02 -.112E+02 0.281E+01 0.497E+01 0.103E+01 0.771E-04 -.352E-03 -.292E-03
-----------------------------------------------------------------------------------------------
-.165E+02 0.177E+02 0.266E+02 -.106E-11 0.125E-11 -.208E-12 0.165E+02 -.177E+02 -.266E+02 -.850E-02 0.251E-01 0.646E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68247 1.47961 17.07036 0.004045 0.000799 -0.025469
4.48606 1.47428 6.59095 0.001081 -0.008252 -0.004726
16.79039 4.72344 0.68914 0.004735 -0.018237 -0.003624
5.30753 4.12107 5.05448 -0.002460 -0.000196 0.003413
1.69401 1.81286 9.00754 -0.006639 -0.002001 -0.015785
4.79748 1.79645 13.45562 -0.022159 -0.000038 0.006107
1.63074 4.66577 10.60917 0.005761 0.012277 0.024529
4.60656 4.61577 11.99457 -0.013312 0.003793 -0.015848
0.30251 7.88426 17.00642 0.028844 -0.001186 -0.001509
4.32561 7.12884 6.14897 -0.022327 -0.001778 0.017058
1.15768 10.23339 2.22900 -0.002392 -0.000617 -0.001301
4.18475 9.48760 3.76482 -0.001980 0.006694 -0.007861
1.47280 6.44214 7.93705 -0.010174 0.003729 -0.011197
4.93193 6.83743 14.42448 -0.020494 0.009809 0.021220
5.05989 9.97837 13.85998 -0.033435 0.007950 0.004688
1.37622 13.25104 0.05347 -0.001763 0.003336 -0.016333
4.47092 13.77661 7.05218 0.001193 -0.013851 0.016451
1.67988 15.88261 2.19420 -0.025672 0.001078 0.015003
4.11030 15.98343 4.65448 -0.001514 0.004761 -0.033856
1.46721 14.59613 7.98056 0.006553 -0.004344 -0.021046
4.40778 13.02562 14.78575 -0.001736 -0.002554 0.010931
1.60142 16.18402 10.72352 -0.002964 0.005123 0.022783
4.62256 15.86484 12.37839 0.014407 -0.006625 -0.019957
6.87218 2.10273 15.69789 -0.007371 0.011098 -0.023271
9.93512 1.59528 6.53921 0.003379 0.007237 0.020974
7.02256 5.23238 2.94349 -0.002664 0.011538 -0.001567
9.69969 4.05739 4.28242 0.012651 -0.001603 -0.035290
7.23401 1.45462 8.43531 -0.000235 -0.000964 -0.019043
9.83184 2.03805 14.61800 -0.002436 0.006620 0.011264
7.48559 4.33604 9.99438 -0.010568 0.001549 0.013071
9.75625 4.37198 12.43919 -0.004258 0.014634 -0.002152
7.18627 6.99797 0.32882 0.053101 -0.007090 -0.010143
9.93562 7.34786 5.65709 0.018099 0.013062 0.008673
6.95242 9.88535 2.01311 -0.014866 0.017932 0.023073
9.69320 10.17119 3.89278 0.010751 -0.002205 -0.017476
7.61154 6.85233 7.90314 0.025706 0.015272 0.003287
7.60101 11.17461 11.31543 0.026960 0.006550 0.019064
10.22100 11.37211 12.86641 0.003656 -0.002551 0.004865
7.15345 12.19067 16.60883 -0.017759 -0.012361 -0.016750
10.19471 13.24536 6.58544 0.014766 -0.014408 0.025252
7.08584 15.96760 3.33005 -0.130449 0.010513 -0.009802
9.94630 15.98331 4.70187 -0.038040 -0.003213 -0.006472
7.43676 13.64310 8.62116 0.006890 0.012541 -0.018693
10.17921 13.78822 14.77314 0.018999 -0.002893 0.006324
7.32347 16.13996 10.60232 0.007780 -0.000921 0.011267
9.54121 16.50345 13.01676 0.013581 0.014013 -0.006491
12.27839 1.15054 16.72005 -0.004250 0.001594 -0.001002
15.88765 1.31312 7.52658 0.011861 -0.016213 0.008734
14.00131 3.25397 1.49010 0.003634 0.009934 0.007767
15.30893 2.98984 4.65481 -0.005098 0.000316 0.010956
12.84860 1.79696 8.96401 0.009628 -0.005325 -0.010256
15.38263 0.14838 15.57489 0.003876 0.001861 0.030277
12.96143 3.86313 11.43399 0.017488 -0.001840 0.013476
15.82171 5.01782 12.27187 -0.002045 -0.017274 -0.027368
13.19858 8.02305 16.96790 -0.004142 -0.018278 -0.029013
16.91209 5.51859 5.58020 0.003008 -0.016190 -0.027930
12.07663 10.55692 1.53793 0.006561 -0.006017 0.019697
16.71702 10.30792 5.16415 -0.008652 -0.024190 -0.010043
15.21882 8.16927 14.39104 -0.010978 0.005205 0.033856
12.30067 12.14071 11.09581 0.007870 -0.003096 0.020411
14.85783 11.26737 12.94298 0.013759 0.003887 -0.029161
12.56526 13.57283 16.83394 0.010488 0.013968 -0.023458
15.95762 13.07558 6.79785 -0.003793 0.010458 0.007999
11.89211 16.25970 2.01562 0.031939 0.011425 0.022691
14.28477 13.41659 4.31043 0.009309 0.019481 -0.013659
13.11072 13.25706 8.49249 0.005695 -0.013659 -0.019117
15.58610 13.28251 15.27340 -0.005431 -0.013785 0.026653
13.57238 15.77214 10.67939 -0.001492 -0.001498 0.031169
16.10533 15.94938 12.74056 0.016933 0.011682 -0.027839
1.36392 0.56760 1.55341 -0.007207 -0.006727 0.017678
0.90299 3.41498 0.01747 -0.001864 0.012450 -0.015057
4.01432 5.43089 5.37826 0.002752 -0.019307 -0.015429
3.21042 2.14458 7.87312 -0.000807 0.014498 0.000168
5.79244 5.02126 10.58493 0.006779 0.011256 -0.001114
16.96341 9.11545 1.25703 -0.004437 -0.000298 0.002320
2.76905 9.21307 2.49791 -0.007445 -0.005936 -0.004519
2.81822 7.56710 7.26795 -0.013217 0.007359 0.009057
17.05863 8.39047 9.18184 0.017767 -0.032779 -0.005936
3.97328 11.55932 13.55780 0.013602 -0.002253 -0.019255
6.41998 10.12453 12.44426 0.005390 -0.002790 -0.016274
16.87134 8.50526 15.28149 0.002281 0.010235 -0.006691
1.44568 12.03048 1.55379 -0.008948 0.004563 0.013074
4.79683 14.80991 14.00123 -0.019978 0.015116 0.008266
3.13182 15.33410 11.36914 -0.001523 -0.018698 -0.004228
3.03369 12.98132 16.24688 -0.002488 -0.007853 0.000419
10.43730 5.76181 4.72064 0.006769 0.000557 -0.015780
11.47016 4.95824 11.72995 -0.005456 0.010908 0.003227
8.52922 2.92214 15.59822 -0.012626 0.014816 0.010645
10.10890 11.46169 5.56781 -0.010356 -0.008746 0.007555
5.79399 7.27480 7.40141 0.002076 0.002239 0.010022
6.47740 6.74933 15.63896 0.011698 -0.007617 0.000840
6.86566 12.26505 9.86513 -0.011848 -0.012421 -0.004568
8.77691 12.88249 15.55121 0.019770 0.005852 -0.021616
15.77317 1.43859 5.61561 -0.013557 0.006000 -0.006093
15.22239 2.54345 2.74156 -0.017339 -0.012710 -0.018222
14.60308 2.32340 8.42575 -0.002715 0.009199 -0.001051
11.60233 2.01457 7.42451 0.004512 0.009987 -0.003451
12.65165 0.12844 9.91250 -0.020373 0.000792 0.005588
15.33156 6.33705 13.67394 0.000318 -0.004135 0.022465
13.51425 0.36892 15.54671 -0.000771 -0.007235 -0.005486
11.71019 6.99165 7.69453 0.001754 0.026206 -0.006258
14.61494 9.39954 13.06268 0.020978 0.013542 -0.024208
11.73527 11.93689 0.26402 -0.002686 -0.009297 -0.007459
15.52209 14.27414 5.45462 -0.019526 -0.009071 0.000168
12.58406 14.64719 1.28360 -0.012032 -0.017499 0.007777
16.32316 14.38462 13.83377 0.003884 -0.012171 -0.021951
6.78273 4.16653 6.15469 -0.005202 -0.003573 -0.003513
3.46266 2.11715 14.69340 0.021106 0.005575 0.012668
3.42238 6.40023 15.41948 0.003518 -0.004195 0.014358
4.70533 9.80257 15.72397 0.007503 0.001289 0.023097
1.38489 15.81747 6.58195 0.018922 -0.023705 0.003142
7.06473 6.82750 3.86096 -0.001919 -0.034590 0.004386
7.62104 10.48218 15.87066 -0.002733 -0.001217 -0.017102
7.38534 15.85006 1.54736 -0.012182 -0.017252 0.025101
15.49771 16.72347 8.07352 0.016167 0.016491 0.016140
13.01376 4.75121 1.85902 -0.003858 0.007217 -0.008764
15.83608 15.99978 16.82878 -0.019602 0.023500 0.010522
13.29098 2.60045 12.77043 0.000963 0.019122 0.008402
0.56097 6.59183 4.23892 -0.010889 -0.002517 0.031880
15.12257 9.39655 4.88086 0.000892 -0.009880 0.001297
11.00145 13.47487 10.78113 -0.002320 0.000281 0.000147
15.16508 13.02041 2.70489 -0.005026 0.014475 0.002289
12.79082 15.26762 12.30164 0.021274 0.012318 -0.001506
4.40441 11.95669 6.74945 0.012763 0.007540 0.026123
8.10652 8.20795 9.06472 -0.013362 0.008428 -0.012064
13.19606 17.02502 3.11096 -0.015581 0.002361 0.010157
13.68755 3.77729 5.12503 0.009611 0.010991 0.004977
11.35511 6.90308 15.36020 -0.001135 -0.015778 0.012981
4.64800 2.62367 5.41517 -0.007243 0.003724 -0.009781
5.75141 4.27136 3.44698 -0.005055 0.006314 -0.005513
0.36458 1.70475 8.04437 -0.006080 -0.007963 -0.013951
1.81273 0.52070 10.02872 0.011068 -0.004594 0.004174
4.75798 3.01504 12.35551 0.014452 -0.002830 -0.000549
1.52653 3.14285 9.99250 -0.004367 0.015635 0.015909
4.96573 5.61788 13.25874 0.022467 -0.010389 -0.002683
2.97691 4.81132 11.55517 0.005961 0.002054 0.006576
16.25020 1.39813 16.31306 0.005850 0.000911 0.007484
16.73849 6.26374 0.10074 -0.004570 0.007462 -0.000146
4.30821 8.26917 4.90614 0.002512 0.009411 -0.004984
5.60970 9.69164 2.97801 0.019497 0.011853 -0.019179
0.96410 5.35048 6.79799 -0.023536 0.011010 -0.008562
1.87055 5.68951 9.33388 0.012414 -0.007929 0.000371
4.77404 8.28976 13.59081 -0.004050 0.000788 -0.003397
0.09312 7.35167 8.19841 -0.014716 0.023721 0.033717
4.27232 14.65908 5.61959 -0.010760 -0.013160 0.003997
1.65597 14.75190 0.95445 -0.000616 0.005967 0.004008
4.07026 0.13806 5.64801 -0.025282 0.002244 0.012571
5.60098 16.06182 3.85139 0.095018 0.000835 -0.053190
3.00490 15.91009 3.38313 -0.020862 -0.003764 0.007609
3.08726 14.09647 7.96239 -0.002519 0.012050 0.005343
0.24760 13.47290 7.69992 0.010512 -0.003069 -0.001120
1.12234 15.18672 9.47508 -0.027026 0.013918 0.004927
4.56085 0.32348 12.77215 -0.006246 -0.004373 -0.003008
5.90703 15.72206 11.31150 -0.013039 -0.012353 0.006792
16.94000 13.16264 16.34746 0.014880 -0.004011 0.006894
9.62489 2.88677 5.50442 0.001273 -0.004708 -0.004487
8.35640 4.28956 3.33961 -0.002998 0.002201 -0.007437
8.60672 1.34312 7.49343 -0.000097 -0.000621 0.009096
5.91358 1.23317 7.42691 0.004588 -0.005073 0.000913
7.21766 0.30560 9.61204 -0.002101 -0.003734 0.008342
10.14179 2.86468 13.22958 -0.000823 -0.005626 0.001513
7.18760 2.90349 9.18012 -0.006606 -0.021335 -0.013726
9.13574 5.38688 13.46699 -0.015415 -0.015153 0.000659
8.71039 4.10634 11.06132 0.009888 -0.005127 0.008701
6.26222 1.79435 14.19220 0.023136 0.005010 0.033452
6.84128 5.68074 1.34811 -0.012307 0.001266 0.001279
9.80013 8.69342 4.68051 0.002703 0.005069 0.001870
6.99948 8.42274 1.17019 0.003789 0.013728 -0.006160
10.86729 10.33885 2.69571 0.009512 0.017358 0.018170
8.24661 10.10053 3.09610 -0.017661 0.015566 -0.012565
8.62208 6.97831 6.58424 -0.005468 0.000304 0.005930
7.84373 5.43932 8.76638 0.024136 0.003315 -0.009677
10.08958 10.05045 13.83168 0.003185 0.009196 -0.025491
10.82329 12.62633 13.72896 0.000716 -0.018628 -0.001495
11.28818 10.95228 11.65795 -0.017619 0.004572 0.014183
8.77552 11.87987 12.25722 -0.000446 -0.010691 0.003898
8.81746 6.92525 0.05755 -0.065140 0.044026 0.097063
6.84245 11.19728 1.08373 -0.005156 -0.022195 0.017470
10.23768 14.61530 5.57388 0.012380 0.015614 -0.016785
10.15612 0.20822 5.57441 0.021687 -0.021906 -0.013951
10.64248 16.02815 3.18641 -0.002887 -0.003342 -0.002237
8.27520 15.92837 4.37200 0.055249 -0.001380 0.044569
8.79682 13.37406 7.58765 0.000480 -0.013206 -0.004912
6.00125 14.03065 7.74548 -0.000303 -0.002106 -0.006981
9.74617 15.09380 13.84015 -0.004756 0.003459 -0.008292
7.80124 14.92795 9.58440 0.022703 0.003103 0.005784
9.31252 0.52552 14.14856 0.004532 -0.003468 -0.002107
8.37964 16.36952 11.84459 0.007736 0.007795 -0.005760
5.77909 12.66039 15.63529 0.019293 -0.003943 0.007008
11.58823 0.18657 0.75804 -0.016366 0.004602 -0.010717
13.17143 2.28487 0.49153 0.000399 -0.006062 0.000483
16.54038 4.08033 4.87016 0.002555 0.023742 0.016018
12.57583 3.03971 10.03686 -0.026683 0.005066 0.015808
0.21074 5.11188 11.38939 -0.003774 0.013432 -0.000769
14.45914 4.73152 11.34026 -0.009595 -0.007326 0.005354
11.13138 1.80320 15.72863 -0.002274 0.009631 -0.001370
14.21901 7.45536 0.98098 0.066257 -0.038900 -0.029458
12.40240 9.26020 0.54314 -0.008302 0.003106 0.006111
16.36579 11.67860 6.02680 0.009369 0.004834 -0.005156
0.42386 10.56096 3.71484 0.000948 0.000780 0.007308
15.52977 6.13590 6.23676 0.017471 -0.020841 -0.019686
11.17594 7.80264 6.64856 0.028636 -0.032397 0.034336
15.21348 11.88471 14.44653 0.014315 -0.008657 -0.004654
16.20997 11.55565 12.01481 0.002474 -0.031437 0.078471
13.60450 12.04985 12.14970 0.012142 0.002690 -0.010213
14.05976 8.35720 15.60020 -0.008542 -0.005025 0.011385
12.14850 6.83066 16.55798 -0.017059 0.012399 -0.019841
14.51946 12.94022 7.66154 0.014130 -0.002972 -0.014845
11.68830 13.34004 7.50195 0.001054 -0.006060 0.001036
12.91495 11.98770 9.54816 0.000569 -0.001013 0.009979
13.46712 14.60831 9.42593 0.001125 -0.007470 -0.002277
15.81290 17.08559 13.95545 0.006303 0.001829 -0.000251
0.49311 16.24074 11.96558 0.011740 0.005908 0.016611
15.09751 16.00738 11.39709 -0.009338 -0.003891 -0.000902
14.14487 13.51931 16.15651 -0.007871 -0.003655 0.004075
11.51263 14.19116 15.70933 -0.013077 0.007346 0.005115
16.84486 4.80370 2.16757 -0.002820 0.004323 0.010132
1.64324 0.97504 16.06770 -0.003198 -0.001608 0.023499
3.92125 10.74231 4.49854 -0.016769 -0.005347 0.009122
0.22139 8.00224 10.18895 -0.008790 0.015248 -0.033345
1.75814 7.63154 17.04518 -0.008457 0.002197 0.017785
16.02706 8.76865 9.16831 -0.001497 0.008991 0.012247
6.96090 0.80500 16.44610 -0.002443 -0.000843 0.005136
5.90918 2.97017 16.45244 -0.019634 -0.013446 -0.004272
10.67577 3.42573 3.34328 0.014977 -0.000531 0.015572
8.32286 10.11016 10.58046 0.014948 0.016980 -0.001026
7.02132 13.36118 0.42315 0.004437 0.008795 0.008993
10.75286 16.86415 12.26585 0.005766 0.007436 0.018914
15.30187 4.12724 0.47031 -0.004902 -0.004202 0.001975
16.04671 3.80688 13.11553 0.001648 0.009022 0.004077
0.61274 9.55087 6.01859 0.015430 0.006641 -0.005446
13.28925 10.76299 2.37135 0.018035 0.002535 -0.016959
12.10291 7.65943 8.47677 -0.000339 -0.028673 -0.013141
12.54099 6.37132 7.31448 -0.007638 0.006704 0.018057
13.10011 14.30207 4.11893 -0.013912 -0.009516 0.003646
0.55360 15.53548 3.10305 -0.021553 0.001560 -0.020014
13.74259 12.16522 4.91356 -0.012260 0.002232 0.003277
0.90959 1.01447 2.46008 0.001989 -0.000765 -0.008061
1.86937 3.64388 0.50461 0.032788 0.002237 -0.002242
3.24880 4.96528 6.01960 -0.027192 0.004772 0.002902
2.79257 3.00226 7.30662 -0.008121 0.002887 0.015021
5.97982 6.10492 10.70534 0.000622 0.002277 -0.008064
16.15910 9.78169 0.89981 -0.036369 -0.001357 -0.003744
2.40907 8.17485 2.62312 -0.009418 0.001695 -0.006692
2.23446 8.29615 6.67381 -0.014218 0.006338 0.007788
2.90087 11.35234 13.72179 -0.031716 0.003687 -0.008175
5.78774 9.61474 11.68107 -0.007779 -0.013352 0.003746
0.61123 8.17969 14.59690 0.032816 0.006439 0.003995
0.85129 12.59085 2.29872 0.007388 -0.007052 -0.003753
5.87046 14.88764 14.26175 0.011291 0.007569 0.011593
2.70583 14.46408 11.90388 -0.015665 -0.010336 -0.015856
3.09146 11.88168 16.39505 -0.001104 0.006828 -0.008820
10.70348 6.10178 3.69845 0.010309 -0.004954 0.007350
11.26591 5.49095 10.78326 -0.002971 0.002314 0.008040
8.42906 3.90690 15.09229 -0.002724 0.001347 0.012041
11.15941 11.12528 5.67646 0.012015 -0.003312 0.001429
5.84656 8.37988 7.51118 -0.003533 -0.006737 0.002029
6.79463 5.69440 15.49501 0.006977 0.004822 0.001127
6.40472 11.46277 9.25329 -0.011549 0.010651 -0.005235
9.35893 11.94866 15.66468 0.009409 0.002076 -0.007349
16.74383 1.09326 5.21505 0.013846 -0.012414 -0.004890
15.14593 1.44917 2.67543 0.007072 0.014574 -0.000089
14.51077 3.35009 8.03367 0.000148 -0.003835 0.005907
12.29197 1.81200 6.58039 0.029139 0.003556 0.005801
11.91081 16.72539 9.30230 -0.024709 0.002463 -0.002415
15.84744 5.83475 14.51995 -0.009703 0.008896 -0.008945
13.30347 0.90905 14.60774 -0.009610 -0.005438 0.005540
13.52432 9.21368 13.06650 -0.026396 0.001898 -0.008885
11.53307 11.36016 16.49140 -0.003090 0.010757 0.012097
15.08274 15.18882 5.87373 0.006807 -0.009044 -0.007738
12.34850 13.89037 2.05312 0.002060 0.012201 0.002359
16.61918 13.56218 13.15410 0.005406 0.012651 0.001347
2.37004 1.04038 1.51335 0.012505 -0.004569 0.008016
1.04909 3.64533 16.09411 0.005189 -0.002866 0.020839
3.51114 5.62333 4.41549 -0.016056 -0.001091 0.006306
3.91827 2.61415 8.58573 0.027547 0.011987 -0.010441
5.20625 4.94106 9.64881 -0.018694 0.007453 0.007091
16.48899 8.53300 2.06767 -0.010006 0.003824 -0.004638
3.26343 9.21628 1.50624 0.017623 -0.009864 0.011118
3.20150 8.15167 8.12413 0.004584 0.007456 -0.009060
4.07078 11.91673 12.51861 -0.010168 -0.005981 0.013061
7.14786 9.32864 12.70229 0.011899 0.000597 -0.014133
16.96241 9.60627 15.36012 0.007150 -0.014519 -0.001407
2.49025 12.22470 1.87402 0.013034 0.003806 0.005941
4.30504 15.47940 14.73790 -0.002285 -0.004951 -0.000745
3.57777 14.90215 10.45496 0.015517 -0.012374 0.006257
3.68211 13.35981 17.06551 0.019980 -0.007195 -0.006968
11.41374 5.51697 5.18046 0.032016 0.004918 0.000527
11.74094 5.74496 12.45683 0.014017 0.008571 -0.006724
8.86813 3.09901 16.63246 0.019951 0.010470 -0.008612
9.57368 10.85857 6.32751 0.009660 0.009439 -0.011774
5.26375 6.97276 8.32881 -0.021553 0.002402 0.003626
7.26596 7.30323 15.09280 0.026062 -0.002817 -0.001277
6.00020 12.82104 10.27940 -0.020398 0.003560 -0.000640
8.24633 12.69986 14.58948 -0.014410 -0.008891 0.012618
15.04676 0.65224 5.33579 -0.000953 -0.002521 -0.012580
16.23771 2.77682 2.37790 0.033444 -0.006079 0.003480
15.05269 2.46682 9.42890 0.020009 0.004459 -0.008309
11.54164 3.12258 7.43396 0.007421 -0.005543 -0.004459
12.05422 0.48428 10.77602 -0.012917 -0.002873 -0.003440
14.28424 5.97697 13.76589 -0.015055 -0.000301 0.008281
13.15156 16.49017 15.35218 -0.023155 -0.009359 -0.011081
14.96618 9.02262 12.08478 -0.009341 -0.002488 -0.000267
10.75517 12.37973 0.53418 -0.029744 -0.003694 0.005315
16.40091 14.55836 4.85780 0.012697 0.010549 -0.004587
13.65722 14.84621 1.45829 0.020700 -0.000512 0.006234
0.21787 14.69982 14.29116 0.015169 -0.001177 0.003324
6.46162 4.19565 7.20233 0.007898 0.000671 -0.023178
7.35202 3.24043 6.01769 0.008900 0.014776 0.012487
7.46442 5.00561 5.98721 0.003905 -0.017354 0.010207
3.56256 3.13014 15.11137 -0.009792 -0.024261 -0.010186
2.47392 2.02525 14.22259 -0.016071 0.003923 0.015474
3.52026 1.39811 15.52166 -0.004143 0.020838 -0.023440
3.33143 7.05019 16.29722 -0.005052 -0.017959 -0.028964
2.49764 6.45094 14.82692 -0.020606 -0.004029 0.011777
3.54967 5.36759 15.78370 -0.016112 0.023168 -0.008782
5.14563 8.91190 16.18709 -0.013170 0.016485 -0.012979
4.90087 10.66178 16.36774 -0.009293 -0.018438 -0.018426
3.61094 9.63663 15.68197 -0.008826 -0.000374 0.003059
0.38687 16.21641 6.39423 -0.004612 0.009406 -0.009499
2.06741 16.65743 6.75035 -0.005586 -0.001851 -0.004025
1.69722 15.29269 5.66513 -0.007541 0.011929 0.026464
6.20028 7.42344 3.55471 -0.000422 0.002188 0.000686
7.05128 6.73634 4.94975 0.000104 0.003054 -0.029496
7.95489 7.40638 3.58036 -0.004212 -0.005779 -0.000127
6.93660 9.68474 16.14929 0.018690 0.005025 0.002446
7.73890 10.50758 14.77948 0.003083 -0.005139 0.028174
8.60201 10.19639 16.28092 0.018125 -0.007890 -0.004856
7.20276 14.79095 1.21002 0.008140 0.020608 -0.007150
6.69292 16.49993 0.99331 0.007789 -0.006441 -0.004333
8.42535 16.11573 1.32105 0.013665 0.001250 -0.023638
16.11294 15.91636 7.67849 -0.013819 0.008693 0.003909
15.60892 16.69397 9.16839 -0.006752 0.000810 -0.030178
14.44851 16.49616 7.83837 -0.019178 -0.014694 0.002283
12.17955 4.41037 2.49518 -0.010634 0.013659 -0.001475
13.57515 5.53440 2.38309 -0.010035 -0.012980 -0.008733
12.58789 5.17702 0.93673 -0.002731 -0.001888 0.021875
16.89577 15.72543 16.79351 0.018796 -0.010210 0.008833
15.22488 15.09791 16.85334 0.012758 0.012710 -0.001957
15.67061 16.50872 0.64507 0.009667 -0.012886 -0.024932
14.21533 2.03671 12.57767 0.003186 -0.003310 0.003942
13.38854 3.09289 13.75132 0.000254 -0.020686 -0.027608
12.43772 1.91190 12.82504 0.008334 -0.002143 0.000092
0.93785 7.54010 4.64744 0.001412 -0.009932 -0.017210
1.39281 6.07956 3.73445 -0.001333 0.013108 0.000751
16.85782 6.82360 3.48710 0.007445 0.000590 0.006673
14.50378 9.91072 4.13030 -0.004316 -0.012821 0.014101
15.29490 8.36761 4.53521 -0.015444 0.023780 0.009066
14.54426 9.34038 5.81566 -0.011253 -0.004820 -0.017421
11.30616 14.37898 10.25364 -0.011709 -0.012714 0.007615
10.34154 12.91701 10.09554 -0.023468 0.008813 -0.003347
10.39302 13.75975 11.64149 -0.011422 0.001317 -0.013542
15.62315 13.92009 2.26659 -0.003589 -0.020997 0.006837
15.97124 12.30998 2.93411 -0.002362 0.006421 -0.004831
14.52114 12.55224 1.95152 0.007773 0.006639 0.007991
13.35248 14.41561 12.71129 -0.011169 0.011817 -0.008478
12.96755 16.12868 12.96653 -0.007928 -0.020492 -0.014405
11.73498 15.03134 12.34527 0.001821 -0.003896 0.014697
3.45196 11.65453 6.29795 -0.001183 -0.006035 -0.003695
5.22489 11.60168 6.11317 -0.000895 -0.006460 -0.001624
4.48403 11.45928 7.73016 -0.002423 0.008501 -0.033380
9.13636 8.06139 9.42056 0.014207 0.011720 0.015352
8.05340 9.19385 8.57962 0.005323 -0.026918 0.018165
7.45469 8.22565 9.94965 0.009485 0.001126 -0.005850
13.29426 16.44311 4.03797 0.010948 0.014792 -0.027685
14.17284 17.02592 2.61079 0.013686 0.003553 0.008122
12.91829 0.90516 3.38032 0.015389 -0.028214 -0.008904
13.61501 3.95192 6.20509 -0.009002 -0.003742 -0.025008
13.61412 4.75875 4.63480 -0.014147 -0.021478 0.011872
12.83126 3.16557 4.80549 -0.023712 0.013714 0.008706
15.74465 6.68708 7.02348 -0.010542 0.009384 0.016517
10.94957 6.33302 8.15124 0.013673 0.021664 -0.018312
0.67797 9.22553 8.95032 -0.017836 -0.028236 -0.001438
16.03924 11.86286 11.11062 0.001299 0.020231 -0.053560
10.07448 9.17560 13.40901 0.001645 0.010035 0.008032
9.08756 6.43604 16.41380 0.044176 -0.054396 -0.081692
14.96071 6.91773 0.63725 -0.049382 0.031924 0.034190
10.61428 7.71408 15.43695 0.004431 -0.020317 -0.009977
11.99142 7.08611 14.47697 -0.011095 -0.007051 0.024874
10.83406 5.94794 15.20511 -0.005856 0.022005 -0.011131
-----------------------------------------------------------------------------------
total drift: 0.056220 -0.038717 0.078858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9695890872 eV
energy without entropy= -2279.9931854309 energy(sigma->0) = -2279.97745454
d Force = 0.8249328E-04[ 0.271E-04, 0.138E-03] d Energy = 0.8347508E-04-0.982E-06
d Force = 0.2548675E+01[ 0.255E+01, 0.255E+01] d Ewald = 0.2548675E+01 0.149E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2443338E-02 (-0.7324640E-01)
number of electron 1204.0000428 magnetization
augmentation part 54.0528876 magnetization
free energy = -0.227997203984E+04 energy without entropy= -0.227999564948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1465959E-02 (-0.1908381E-02)
number of electron 1204.0000428 magnetization
augmentation part 54.0545338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
0.9050
free energy = -0.227997350580E+04 energy without entropy= -0.227999713341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2007913E-03 (-0.5541915E-04)
number of electron 1204.0000428 magnetization
augmentation part 54.0542812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
1.0690 1.6975
free energy = -0.227997330501E+04 energy without entropy= -0.227999692618E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7293680E-04 (-0.4732752E-04)
number of electron 1204.0000428 magnetization
augmentation part 54.0534809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
1.9890 0.9117 0.8413
free energy = -0.227997323207E+04 energy without entropy= -0.227999684862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2609711E-05 (-0.8847797E-05)
number of electron 1204.0000428 magnetization
augmentation part 54.0534809 magnetization
free energy = -0.227997322946E+04 energy without entropy= -0.227999684695E+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 -89.4649 2 -89.9296 3 -90.2847 4 -88.6386 5 -89.5956
6 -88.8691 7 -89.9689 8 -89.2202 9 -89.2274 10 -88.7926
11 -89.0180 12 -88.8207 13 -89.3765 14 -88.6874 15 -88.5535
16 -89.8200 17 -89.8671 18 -90.1045 19 -90.9711 20 -89.5590
21 -88.6120 22 -89.4321 23 -88.9599 24 -88.1558 25 -90.0789
26 -89.0248 27 -89.2645 28 -90.0194 29 -89.0597 30 -89.1296
31 -87.6298 32 -89.1068 33 -89.2986 34 -89.1193 35 -89.9681
36 -88.8023 37 -88.5133 38 -89.2628 39 -87.9326 40 -90.6163
41 -91.3377 42 -90.9131 43 -90.0720 44 -88.9644 45 -89.8208
46 -89.1566 47 -90.0687 48 -88.5073 49 -90.4544 50 -89.1125
51 -88.8410 52 -89.2710 53 -88.5108 54 -89.3176 55 -89.4272
56 -89.2465 57 -89.2026 58 -88.9386 59 -89.0061 60 -89.3661
61 -89.4347 62 -89.4318 63 -89.6687 64 -89.7474 65 -88.0527
66 -90.3755 67 -90.1575 68 -89.2609 69 -89.7811 70 -54.0135
71 -54.2273 72 -52.8071 73 -53.3789 74 -52.8222 75 -53.2912
76 -53.0424 77 -53.0298 78 -54.7282 79 -52.6914 80 -52.9311
81 -53.3356 82 -53.1980 83 -52.8699 84 -52.7859 85 -53.0459
86 -53.1707 87 -52.2033 88 -52.4305 89 -53.6404 90 -53.0499
91 -52.7645 92 -53.3534 93 -51.8582 94 -53.3489 95 -54.1685
96 -52.8230 97 -53.3777 98 -53.0725 99 -53.3361 100 -53.2221
101 -54.3593 102 -53.1138 103 -53.0607 104 -53.1181 105 -53.3357
106 -53.3176 107 -52.5465 108 -52.8553 109 -52.6892 110 -52.5034
111 -53.1101 112 -52.3958 113 -51.5540 114 -54.5143 115 -52.8043
116 -53.7050 117 -53.1491 118 -52.6210 119 -53.3298 120 -52.8422
121 -52.7655 122 -53.1318 123 -52.6239 124 -53.0921 125 -52.6054
126 -53.5785 127 -53.3595 128 -54.0338 129 -75.2765 130 -75.0126
131 -75.2750 132 -75.4042 133 -75.0444 134 -75.3546 135 -74.8914
136 -75.2088 137 -75.6781 138 -76.4948 139 -75.1586 140 -74.9002
141 -75.5401 142 -75.5340 143 -74.5940 144 -75.6558 145 -75.9466
146 -75.6284 147 -75.9496 148 -77.2516 149 -76.0705 150 -75.5199
151 -75.5011 152 -75.2994 153 -75.1007 154 -75.1797 155 -75.5283
156 -75.5220 157 -75.2565 158 -75.6108 159 -75.5497 160 -75.4061
161 -74.3562 162 -75.1420 163 -71.5008 164 -74.4070 165 -74.9608
166 -74.9635 167 -75.3060 168 -74.8139 169 -75.3710 170 -74.9826
171 -75.2250 172 -74.8725 173 -75.2383 174 -74.9018 175 -75.1283
176 -75.1055 177 -74.6424 178 -73.5007 179 -76.0374 180 -75.9835
181 -76.0815 182 -77.2240 183 -75.6335 184 -75.5169 185 -75.1652
186 -75.3766 187 -75.0570 188 -75.3535 189 -74.1490 190 -75.8117
191 -76.4689 192 -75.6920 193 -74.8578 194 -75.4784 195 -74.9984
196 -75.3676 197 -75.4461 198 -75.3886 199 -75.4708 200 -75.3349
201 -75.2430 202 -75.0909 203 -75.4538 204 -75.3825 205 -75.4075
206 -75.3284 207 -75.1384 208 -75.6068 209 -75.5836 210 -75.3617
211 -75.4053 212 -75.4918 213 -75.3384 214 -75.3067 215 -75.5111
216 -75.1438 217 -36.7642 218 -35.7959 219 -35.1272 220 -36.9600
221 -35.7435 222 -37.0437 223 -35.1305 224 -35.0259 225 -35.4302
226 -34.8948 227 -33.9534 228 -35.2653 229 -37.6341 230 -35.1972
231 -35.4045 232 -35.3922 233 -36.6264 234 -36.6078 235 -35.5886
236 -35.9782 237 -35.3944 238 -37.6398 239 -37.9660 240 -36.9016
241 -37.1556 242 -36.6991 243 -37.0607 244 -36.9961 245 -37.0052
246 -36.5490 247 -36.7826 248 -37.2012 249 -37.0646 250 -36.5476
251 -36.8611 252 -36.8884 253 -37.0657 254 -36.1617 255 -36.1013
256 -36.8624 257 -36.9861 258 -36.4312 259 -37.1233 260 -36.0721
261 -37.3189 262 -38.0527 263 -36.8334 264 -37.2297 265 -36.9640
266 -37.0959 267 -37.1270 268 -36.9920 269 -36.8209 270 -37.1919
271 -37.2822 272 -36.9386 273 -37.7162 274 -37.9224 275 -36.9486
276 -37.1683 277 -36.8097 278 -37.2048 279 -36.9287 280 -37.0280
281 -36.4741 282 -36.5904 283 -37.2173 284 -37.0599 285 -36.7219
286 -36.7770 287 -36.8011 288 -37.0905 289 -36.1389 290 -36.5821
291 -36.8759 292 -36.9850 293 -36.3393 294 -37.0503 295 -36.0967
296 -37.3810 297 -38.2074 298 -36.8765 299 -37.0975 300 -36.9014
301 -37.1096 302 -37.2422 303 -36.9975 304 -36.9866 305 -37.1468
306 -37.3952 307 -37.1525 308 -36.5502 309 -36.5260 310 -36.6382
311 -36.7543 312 -36.6911 313 -36.7785 314 -36.5729 315 -36.5824
316 -36.6305 317 -36.2995 318 -36.1687 319 -36.4814 320 -37.0321
321 -36.9433 322 -37.1289 323 -36.3118 324 -36.4263 325 -36.3863
326 -35.5179 327 -35.5084 328 -35.4894 329 -37.6687 330 -38.0503
331 -38.0106 332 -36.8329 333 -36.6895 334 -36.8021 335 -37.5340
336 -37.4099 337 -37.1509 338 -37.1022 339 -37.1048 340 -37.2756
341 -36.4626 342 -36.5526 343 -36.4238 344 -37.1382 345 -37.1846
346 -37.2205 347 -36.6242 348 -36.6485 349 -36.6002 350 -36.6739
351 -36.5798 352 -36.5210 353 -36.9806 354 -36.9195 355 -36.8952
356 -36.5120 357 -36.6122 358 -36.4591 359 -36.8181 360 -36.8391
361 -36.9819 362 -36.4071 363 -36.5060 364 -36.4849 365 -37.3775
366 -37.5761 367 -37.5070 368 -37.1093 369 -37.1758 370 -37.2898
371 -39.1678 372 -36.6688 373 -36.9818 374 -39.7133 375 -39.5406
376 -38.9091 377 -39.7132 378 -36.3029 379 -36.4625 380 -36.1695
E-fermi : 0.8220 XC(G=0): -7.2185 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6384 2.00000
2 -21.1983 2.00000
3 -20.6352 2.00000
4 -20.4992 2.00000
5 -20.4839 2.00000
6 -20.3907 2.00000
7 -20.3265 2.00000
8 -20.2457 2.00000
9 -20.2298 2.00000
10 -20.1965 2.00000
11 -20.1768 2.00000
12 -20.1479 2.00000
13 -20.1266 2.00000
14 -20.0837 2.00000
15 -20.0796 2.00000
16 -20.0667 2.00000
17 -20.0096 2.00000
18 -19.9118 2.00000
19 -19.8623 2.00000
20 -19.8193 2.00000
21 -19.7897 2.00000
22 -19.7624 2.00000
23 -19.7270 2.00000
24 -19.7040 2.00000
25 -19.6854 2.00000
26 -19.6625 2.00000
27 -19.6355 2.00000
28 -19.6262 2.00000
29 -19.6114 2.00000
30 -19.6010 2.00000
31 -19.5699 2.00000
32 -19.5477 2.00000
33 -19.4939 2.00000
34 -19.4671 2.00000
35 -19.4566 2.00000
36 -19.4299 2.00000
37 -19.4055 2.00000
38 -19.3856 2.00000
39 -19.3363 2.00000
40 -19.3185 2.00000
41 -19.2918 2.00000
42 -19.2861 2.00000
43 -19.2683 2.00000
44 -19.2642 2.00000
45 -19.2183 2.00000
46 -19.2134 2.00000
47 -19.1795 2.00000
48 -19.1744 2.00000
49 -19.1673 2.00000
50 -19.1313 2.00000
51 -19.1139 2.00000
52 -19.1110 2.00000
53 -19.0966 2.00000
54 -19.0719 2.00000
55 -19.0588 2.00000
56 -19.0351 2.00000
57 -19.0200 2.00000
58 -19.0038 2.00000
59 -18.9953 2.00000
60 -18.9795 2.00000
61 -18.9537 2.00000
62 -18.9332 2.00000
63 -18.9317 2.00000
64 -18.9290 2.00000
65 -18.8936 2.00000
66 -18.8462 2.00000
67 -18.8422 2.00000
68 -18.8372 2.00000
69 -18.8331 2.00000
70 -18.7949 2.00000
71 -18.7726 2.00000
72 -18.7561 2.00000
73 -18.7536 2.00000
74 -18.7154 2.00000
75 -18.6856 2.00000
76 -18.6471 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.119 26.679 0.002 0.012 -0.014 0.004 0.022 -0.026
26.679 37.233 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 7.968 0.001
-0.014 -0.019 0.002 0.000 4.276 0.003 0.001 7.974
0.004 0.006 7.968 0.001 0.003 14.868 0.002 0.006
0.022 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.974 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.494 -3.333 0.135 -1.000 -1.047 -0.055 0.393 0.451
-3.333 1.627 -0.117 0.567 0.849 0.042 -0.212 -0.329
0.135 -0.117 3.299 0.095 -0.270 -0.842 -0.019 0.061
-1.000 0.567 0.095 3.640 0.613 -0.018 -0.942 -0.300
-1.047 0.849 -0.270 0.613 4.407 0.060 -0.296 -1.328
-0.055 0.042 -0.842 -0.018 0.060 0.224 0.002 -0.012
0.393 -0.212 -0.019 -0.942 -0.296 0.002 0.260 0.124
0.451 -0.329 0.061 -0.300 -1.328 -0.012 0.124 0.419
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5207.61399 -8394.12014 -4981.03794 648.75580 -1730.07867 940.90615
Hartree 13030.18072 10407.13813 12474.51559 415.61019 -1734.62954 451.55031
E(xc) -4968.53785 -4970.00914 -4967.11960 1.45348 0.60027 1.37344
Local -22784.16014-17017.09107-22371.78191 -1030.38491 3517.46860 -1317.05771
n-local -577.33176 -579.41719 -538.82631 -12.29025 -3.71521 6.81574
augment 254.96874 256.39541 245.51756 0.63361 -2.27883 -5.08831
Kinetic 19055.69990 19123.19325 18900.35720 -20.27913 -37.38998 -105.25599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -182.0902882 -159.2066595 -223.6713093 3.4987939 9.9766406 -26.7563609
in kB -58.1275357 -50.8225391 -71.4011832 1.1168980 3.1847801 -8.5412646
external PRESSURE = -60.1170860 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.925E+01 0.209E+02 -.225E+02 -.125E+02 -.255E+02 0.227E+02 0.323E+01 0.464E+01 -.221E+00 0.316E-03 0.104E-03 0.973E-04
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0.209E+02 0.213E+02 -.544E+01 -.252E+02 -.246E+02 0.571E+01 0.431E+01 0.334E+01 -.265E+00 0.674E-03 -.298E-05 0.185E-03
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0.287E+02 -.113E+02 0.393E+02 -.325E+02 0.124E+02 -.429E+02 0.375E+01 -.115E+01 0.368E+01 -.357E-03 -.151E-03 -.163E-03
0.359E+02 -.928E+01 0.251E+02 -.390E+02 0.118E+02 -.288E+02 0.310E+01 -.248E+01 0.368E+01 -.146E-03 -.630E-03 -.652E-04
0.878E+01 0.401E+02 0.129E+02 -.804E+01 -.452E+02 -.145E+02 -.758E+00 0.512E+01 0.166E+01 -.261E-03 -.209E-03 -.173E-03
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0.852E+01 -.404E+02 0.301E+02 -.705E+01 0.451E+02 -.328E+02 -.148E+01 -.466E+01 0.270E+01 -.523E-04 0.123E-03 0.147E-03
0.398E+02 0.334E+02 0.435E+02 -.431E+02 -.360E+02 -.468E+02 0.330E+01 0.261E+01 0.333E+01 -.307E-03 -.302E-03 -.115E-03
0.340E+02 -.168E+02 -.139E+02 -.372E+02 0.183E+02 0.183E+02 0.320E+01 -.148E+01 -.442E+01 -.110E-03 -.130E-03 0.149E-03
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0.181E+02 0.288E+02 0.211E+02 -.213E+02 -.312E+02 -.249E+02 0.318E+01 0.238E+01 0.378E+01 0.418E-03 -.186E-04 -.477E-04
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0.340E+02 -.349E+01 -.291E+01 -.396E+02 0.222E+01 0.320E+01 0.560E+01 0.127E+01 -.273E+00 0.707E-03 0.190E-03 0.893E-04
0.425E+02 0.300E+02 0.158E+02 -.473E+02 -.315E+02 -.181E+02 0.475E+01 0.156E+01 0.228E+01 0.563E-03 -.202E-03 0.160E-03
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0.582E+01 0.473E+02 -.481E+02 -.547E+01 -.498E+02 0.529E+02 -.351E+00 0.247E+01 -.473E+01 0.222E-03 -.956E-04 -.199E-03
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0.371E+01 -.533E+02 0.142E+02 -.391E+01 0.582E+02 -.165E+02 0.205E+00 -.485E+01 0.233E+01 -.686E-04 -.305E-03 -.126E-03
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0.897E+01 -.455E+02 -.186E+02 -.104E+02 0.504E+02 0.199E+02 0.140E+01 -.500E+01 -.136E+01 0.896E-03 0.886E-04 -.121E-03
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0.228E+02 -.576E+02 -.643E+02 -.213E+02 0.621E+02 0.707E+02 -.153E+01 -.446E+01 -.636E+01 -.871E-04 -.457E-03 -.678E-03
0.791E+01 0.235E+02 -.406E+02 -.117E+02 -.268E+02 0.429E+02 0.378E+01 0.332E+01 -.237E+01 0.448E-03 0.847E-03 -.589E-03
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0.216E+01 0.102E+03 0.410E+02 -.230E+01 -.110E+03 -.443E+02 0.145E+00 0.758E+01 0.336E+01 -.761E-04 0.106E-03 0.846E-04
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0.369E+02 -.318E+02 0.124E+02 -.407E+02 0.360E+02 -.121E+02 0.386E+01 -.415E+01 -.382E+00 0.147E-03 -.707E-03 0.265E-03
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0.185E+02 0.428E+02 0.102E+02 -.214E+02 -.478E+02 -.112E+02 0.282E+01 0.498E+01 0.104E+01 0.243E-03 0.510E-03 0.427E-03
-----------------------------------------------------------------------------------------------
-.170E+02 0.176E+02 0.262E+02 0.355E-13 -.112E-11 0.120E-11 0.170E+02 -.176E+02 -.261E+02 0.330E-01 0.344E-01 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68241 1.47955 17.06948 0.013425 0.012211 0.009254
4.48591 1.47424 6.59099 -0.005658 -0.005172 -0.017415
16.79059 4.72299 0.68935 0.002153 0.004318 -0.006235
5.30718 4.12097 5.05466 0.001190 -0.004397 -0.013464
1.69394 1.81289 9.00704 0.005966 0.002692 0.016900
4.79738 1.79649 13.45599 0.008613 -0.012174 -0.005028
1.63100 4.66624 10.61004 -0.005923 0.008271 -0.008972
4.60643 4.61594 11.99423 0.007777 0.003478 0.003265
0.30409 7.88420 17.00655 -0.013031 0.006400 -0.005049
4.32515 7.12880 6.14941 -0.018290 -0.004401 0.003720
1.15754 10.23339 2.22855 -0.007165 0.005127 0.006705
4.18450 9.48784 3.76492 0.004316 0.004075 -0.009443
1.47229 6.44254 7.93672 -0.017328 -0.009365 0.000777
4.93122 6.83769 14.42501 0.000684 0.003462 0.004759
5.05913 9.97867 13.86006 -0.023676 -0.000471 0.003857
1.37606 13.25109 0.05335 0.006986 0.003037 -0.003662
4.47139 13.77602 7.05280 -0.010640 0.003806 -0.001895
1.67831 15.88257 2.19459 -0.008413 0.005511 -0.001920
4.10973 15.98350 4.65338 0.001329 -0.004734 0.009434
1.46741 14.59613 7.98024 -0.003009 0.007938 0.011844
4.40758 13.02575 14.78604 -0.003262 -0.000099 0.001097
1.60129 16.18415 10.72433 0.006663 -0.001968 -0.007646
4.62272 15.86444 12.37801 -0.004037 -0.008577 -0.003018
6.87180 2.10316 15.69771 0.005844 0.005536 0.019126
9.93546 1.59546 6.53971 0.010421 -0.008405 -0.005807
7.02192 5.23207 2.94341 -0.001610 0.016886 -0.016415
9.70034 4.05723 4.28115 0.003603 -0.002932 -0.007634
7.23399 1.45468 8.43467 -0.002323 -0.021704 0.008274
9.83177 2.03833 14.61826 -0.007265 0.009319 0.002405
7.48575 4.33624 9.99475 -0.006212 -0.011723 -0.009128
9.75591 4.37257 12.43944 0.002206 0.003370 0.002141
7.18854 6.99771 0.32817 -0.041326 0.018933 0.019949
9.93631 7.34826 5.65753 0.018713 0.007596 0.003005
6.95181 9.88593 2.01340 0.006856 -0.002929 0.005289
9.69349 10.17186 3.89272 -0.001291 -0.011692 -0.016645
7.61234 6.85269 7.90337 0.011646 0.006260 0.012841
7.60187 11.17486 11.31561 -0.000712 -0.002226 -0.000041
10.22091 11.37212 12.86648 0.003151 -0.002128 0.009850
7.15318 12.19045 16.60883 -0.006639 -0.012677 -0.009100
10.19507 13.24469 6.58564 0.012364 0.006796 0.004483
7.08389 15.96792 3.32948 0.061821 0.002052 0.030365
9.94527 15.98317 4.70189 -0.000533 -0.002091 -0.009794
7.43737 13.64325 8.62094 -0.001024 0.011048 -0.006943
10.17983 13.78811 14.77352 0.004735 0.006715 -0.026024
7.32361 16.13966 10.60298 0.010161 0.006481 -0.014584
9.54213 16.50406 13.01630 0.000320 0.011255 0.020964
12.27818 1.15058 16.72017 -0.003616 -0.001747 -0.003375
15.88808 1.31278 7.52656 -0.015077 -0.012590 -0.000528
14.00169 3.25457 1.49037 -0.013039 -0.003956 -0.011231
15.30898 2.98983 4.65498 0.000242 0.001459 0.004066
12.84852 1.79678 8.96382 0.001722 0.007828 0.008396
15.38266 0.14833 15.57568 0.001575 0.001235 0.000920
12.96172 3.86310 11.43423 -0.004695 -0.005009 0.010317
15.82143 5.01756 12.27142 0.001122 -0.010208 -0.009755
13.19866 8.02208 16.96799 -0.021150 0.004686 -0.011192
16.91156 5.51825 5.57991 0.016657 0.009347 -0.014892
12.07734 10.55736 1.53895 0.000819 -0.015044 -0.014633
16.71717 10.30687 5.16385 -0.009175 0.001301 0.007116
15.21852 8.16924 14.39177 -0.008180 0.007956 0.011246
12.30088 12.14025 11.09638 -0.002548 0.007766 0.003991
14.85914 11.26739 12.94185 -0.014711 -0.007855 0.014420
12.56535 13.57330 16.83365 0.000105 0.001313 -0.001574
15.95771 13.07587 6.79799 0.012521 -0.007010 -0.013223
11.89270 16.25993 2.01627 0.008793 0.008496 0.004051
14.28423 13.41730 4.31008 0.003573 0.001430 -0.009720
13.11098 13.25662 8.49187 0.004406 -0.012141 0.007448
15.58594 13.28206 15.27385 0.000819 -0.018850 0.010149
13.57232 15.77216 10.68029 -0.011784 -0.005947 -0.002940
16.10609 15.94966 12.73978 -0.002938 0.008595 0.005587
1.36430 0.56805 1.55413 -0.009278 -0.020581 -0.008799
0.90403 3.41557 0.01733 0.001895 -0.004447 0.014573
4.01344 5.43039 5.37788 0.002767 -0.008390 0.006110
3.21079 2.14567 7.87335 0.001974 -0.001845 0.002556
5.79262 5.02190 10.58443 -0.006164 0.000317 0.002186
16.96220 9.11576 1.25702 0.005890 0.004527 -0.009394
2.76881 9.21258 2.49748 -0.002971 0.001511 0.001495
2.81779 7.56789 7.26816 -0.016526 -0.000414 0.005445
17.05856 8.39017 9.18194 -0.031084 -0.001992 -0.019904
3.97238 11.55947 13.55717 -0.003604 -0.013211 0.017931
6.42024 10.12369 12.44335 0.000121 0.011243 -0.002743
16.87218 8.50556 15.28088 0.007301 -0.010499 0.007579
1.44614 12.03109 1.55478 -0.004671 -0.013549 -0.017227
4.79692 14.81077 14.00218 -0.011816 -0.007015 -0.013338
3.13165 15.33288 11.36871 0.002912 -0.008197 0.001813
3.03361 12.98118 16.24716 0.002190 0.001032 -0.007289
10.43857 5.76179 4.72028 -0.001374 -0.000292 0.003953
11.46979 4.95900 11.73013 0.007182 0.001663 0.006011
8.52899 2.92299 15.59875 -0.007845 0.006514 0.006841
10.10919 11.46076 5.56809 -0.001069 0.019208 -0.013264
5.79385 7.27477 7.40215 -0.000567 -0.004687 0.004816
6.47840 6.74921 15.63877 0.003372 0.004936 0.006388
6.86448 12.26482 9.86501 0.009122 0.004789 0.002360
8.77724 12.88227 15.55041 0.015458 0.009327 -0.005196
15.77312 1.43768 5.61476 -0.000124 0.020160 0.008547
15.22296 2.54288 2.74112 -0.003248 0.023155 -0.010538
14.60294 2.32391 8.42595 0.010851 -0.005529 -0.004148
11.60288 2.01490 7.42402 0.007760 -0.001161 0.003983
12.65027 0.12835 9.91262 0.000079 -0.006633 -0.001286
15.33081 6.33643 13.67493 -0.001196 0.016188 -0.005358
13.51386 0.36825 15.54620 -0.004842 -0.008665 0.003510
11.71062 6.99204 7.69459 0.007053 -0.012416 -0.000312
14.61448 9.39938 13.06151 0.002312 0.017704 0.013605
11.73426 11.93692 0.26381 0.007169 0.008488 0.016533
15.52204 14.27446 5.45414 0.005561 -0.015240 -0.008506
12.58455 14.64673 1.28436 -0.003940 0.009141 -0.013820
16.32389 14.38421 13.83346 -0.008781 0.014098 -0.005266
6.78313 4.16642 6.15469 -0.007408 -0.000179 -0.016412
3.46252 2.11735 14.69350 -0.013088 -0.002020 -0.021676
3.42163 6.40005 15.41963 -0.014880 -0.001083 -0.023877
4.70459 9.80241 15.72480 -0.010321 -0.002624 -0.029292
1.38513 15.81761 6.58169 -0.023629 -0.003481 0.028231
7.06465 6.82731 3.86102 -0.004238 -0.020862 -0.035385
7.62167 10.48149 15.87044 0.006153 0.015112 0.025737
7.38553 15.84980 1.54679 0.015917 0.009849 0.026231
15.49728 16.72322 8.07384 -0.011674 0.021510 -0.028306
13.01298 4.75180 1.85908 0.006894 -0.019337 0.004172
15.83631 15.99983 16.82934 0.023646 0.007537 -0.023107
13.29125 2.59999 12.77087 0.001457 0.008267 -0.030674
0.56104 6.59212 4.23907 -0.009702 -0.022162 0.016610
15.12203 9.39625 4.88096 -0.002337 0.008345 0.005379
11.00066 13.47501 10.78099 0.003280 -0.021985 0.004415
15.16525 13.02055 2.70458 -0.010838 0.000313 0.021552
12.79094 15.26763 12.30206 -0.032972 -0.008687 -0.023241
4.40461 11.95604 6.74948 -0.002606 0.026022 -0.015682
8.10687 8.20845 9.06530 0.012009 -0.030271 -0.001292
13.19643 17.02515 3.11099 0.018168 -0.004613 -0.020327
13.68698 3.77741 5.12511 0.000835 -0.018092 -0.012384
11.35457 6.90257 15.36015 0.001400 0.002212 0.010482
4.64704 2.62343 5.41423 0.000060 -0.000317 0.001791
5.75021 4.27120 3.44611 0.000527 0.007845 0.011321
0.36485 1.70474 8.04353 0.000087 -0.007779 -0.010088
1.81340 0.52057 10.02904 0.006212 0.011084 -0.006394
4.75867 3.01483 12.35517 0.011382 0.000708 0.004363
1.52623 3.14306 9.99311 -0.003849 0.008460 0.009021
4.96710 5.61767 13.25890 0.011364 -0.008295 -0.002029
2.97691 4.81165 11.55583 0.007152 0.003277 0.009620
16.24998 1.39892 16.31344 -0.001339 -0.007079 0.001108
16.73792 6.26399 0.10063 0.005073 -0.008602 0.006426
4.30825 8.26927 4.90628 0.002425 0.009728 -0.004689
5.60998 9.69203 2.97771 -0.016595 0.009475 0.004164
0.96388 5.35004 6.79764 -0.022485 0.025768 0.002554
1.87155 5.68924 9.33339 0.004237 -0.006581 0.003543
4.77356 8.28986 13.59068 -0.006961 -0.000789 0.002034
0.09163 7.35181 8.19915 0.007669 -0.009483 0.010275
4.27182 14.65856 5.61932 -0.006901 0.000990 -0.004458
1.65622 14.75208 0.95446 -0.005374 0.007050 0.006076
4.06888 0.13791 5.64836 -0.016385 -0.009792 -0.001939
5.60153 16.06219 3.85030 -0.006858 0.005281 -0.013066
3.00396 15.90997 3.38325 -0.021342 -0.004476 0.004027
3.08756 14.09688 7.96328 0.003078 0.007745 0.000401
0.24821 13.47231 7.70022 0.004597 -0.000611 -0.007237
1.12046 15.18760 9.47524 -0.014160 0.008100 -0.009246
4.56019 0.32311 12.77187 0.000623 0.015252 0.006682
5.90660 15.72118 11.31133 0.006113 -0.011442 -0.000749
16.94031 13.16248 16.34753 0.009030 -0.003966 0.006273
9.62496 2.88651 5.50420 0.002374 0.001762 -0.011753
8.35658 4.28922 3.33879 -0.003874 0.005022 -0.005505
8.60712 1.34283 7.49386 0.003243 0.000221 0.003794
5.91341 1.23239 7.42668 0.005092 -0.001859 -0.002611
7.21755 0.30562 9.61249 -0.003623 -0.002753 0.000956
10.14198 2.86440 13.22905 -0.005208 -0.001685 0.010671
7.18717 2.90300 9.17989 -0.003445 0.004511 -0.002861
9.13450 5.38666 13.46760 -0.012569 -0.016026 -0.002111
8.71084 4.10572 11.06146 -0.000597 -0.000483 0.002422
6.26393 1.79423 14.19250 -0.033626 0.000472 -0.012010
6.83991 5.68100 1.34772 0.000191 -0.000041 0.010110
9.80040 8.69371 4.68051 0.004456 0.002470 0.006375
6.99930 8.42304 1.16969 0.008760 0.012571 -0.005211
10.86791 10.33959 2.69635 0.010218 0.017363 0.020468
8.24620 10.10130 3.09612 0.000704 0.016570 -0.003420
8.62180 6.97821 6.58402 0.013569 0.007579 -0.003730
7.84512 5.43912 8.76599 0.019225 0.000714 -0.000761
10.08975 10.05034 13.83168 0.000258 0.012199 -0.025071
10.82462 12.62573 13.72900 -0.006916 -0.006389 0.006701
11.28756 10.95175 11.65786 -0.004580 0.012085 0.009573
8.77505 11.88049 12.25775 0.015712 -0.008696 0.012775
8.81731 6.92552 0.05898 0.044610 -0.032000 -0.030693
6.84212 11.19714 1.08347 -0.008082 -0.009491 0.010576
10.23875 14.61550 5.57350 0.010118 -0.011410 0.001077
10.15767 0.20776 5.57413 0.014505 0.002405 0.003949
10.64201 16.02780 3.18613 0.007529 0.000813 -0.006631
8.27594 15.92821 4.37379 -0.074617 0.001423 -0.044550
8.79698 13.37344 7.58730 -0.000059 -0.012207 -0.002702
6.00164 14.03107 7.74521 0.002509 -0.003878 -0.004295
9.74560 15.09387 13.83979 0.006083 -0.005061 -0.003849
7.80293 14.92806 9.58438 0.012334 0.001577 0.008837
9.31227 0.52553 14.14910 0.011059 -0.004167 -0.010158
8.38016 16.37003 11.84446 0.008473 0.007484 -0.002975
5.77932 12.66066 15.63507 0.017532 -0.008748 0.008650
11.58702 0.18653 0.75763 -0.005760 -0.004541 0.004212
13.17148 2.28471 0.49139 0.012200 0.007697 0.016053
16.54153 4.08043 4.87009 -0.025534 -0.007556 0.005317
12.57414 3.03956 10.03749 -0.015065 -0.004163 0.006298
0.21048 5.11292 11.38922 0.000563 0.010486 -0.000610
14.45907 4.73167 11.33988 -0.010233 -0.009981 0.003275
11.13139 1.80382 15.72872 -0.001843 0.008889 -0.001934
14.22051 7.45504 0.98066 -0.008237 0.004993 -0.010548
12.40144 9.26025 0.54292 0.010242 -0.012431 0.008965
16.36633 11.67872 6.02624 0.007014 0.001339 -0.005122
0.42403 10.56142 3.71497 0.003306 -0.007517 -0.001091
15.52922 6.13583 6.23670 0.023317 -0.019145 -0.015836
11.17729 7.80225 6.64935 0.000496 -0.009788 -0.004622
15.21392 11.88383 14.44668 0.014628 0.000188 -0.006565
16.21162 11.55508 12.01589 0.000943 0.005424 -0.030739
13.60540 12.05071 12.14988 0.006215 -0.000571 -0.018716
14.05895 8.35758 15.60032 -0.000035 -0.006794 0.005980
12.14762 6.83025 16.55773 -0.004587 0.014058 -0.002723
14.51988 12.93983 7.66103 0.001685 -0.002275 -0.006719
11.68822 13.33985 7.50198 0.007333 -0.009372 0.002652
12.91538 11.98706 9.54830 -0.002591 0.009953 0.009410
13.46739 14.60810 9.42582 -0.001467 -0.008524 0.001855
15.81344 17.08570 13.95548 0.003505 -0.001746 0.009337
0.49400 16.24138 11.96696 0.016462 0.008732 0.007932
15.09774 16.00749 11.39644 0.000184 -0.002235 0.006474
14.14476 13.51914 16.15680 -0.002034 -0.003142 0.000142
11.51246 14.19199 15.70962 -0.008359 0.009076 0.003976
16.84484 4.80392 2.16820 -0.004097 0.002455 0.001722
1.64390 0.97470 16.06859 0.000158 -0.005018 0.012450
3.92024 10.74244 4.49931 -0.013550 -0.010883 0.002585
0.22149 8.00262 10.18799 -0.003101 0.001431 0.001258
1.75906 7.63145 17.04604 0.000394 0.000611 0.019213
16.02602 8.76911 9.16900 0.032699 0.000694 0.013935
6.96086 0.80456 16.44652 -0.003305 0.013668 -0.001358
5.90746 2.96997 16.45273 -0.011781 -0.018875 -0.011094
10.67726 3.42539 3.34374 0.015383 -0.003111 0.008603
8.32393 10.11051 10.58007 0.014975 0.022290 0.002263
7.02159 13.36165 0.42386 0.005007 -0.000394 -0.000632
10.75411 16.86472 12.26634 0.006264 0.009129 0.016493
15.30070 4.12671 0.47027 0.006591 -0.000474 0.003110
16.04690 3.80692 13.11615 0.000716 0.012249 -0.003236
0.61430 9.55087 6.01885 0.004640 0.008772 -0.012852
13.29107 10.76324 2.37096 0.013975 0.001708 -0.016577
12.10343 7.65858 8.47678 0.006518 -0.011451 0.005540
12.54167 6.37130 7.31520 -0.011918 0.005812 0.018905
13.09836 14.30224 4.11894 -0.003154 -0.014238 0.004504
0.55176 15.53534 3.10246 -0.024019 0.000188 -0.015226
13.74179 12.16495 4.91387 -0.004999 0.018504 -0.005107
0.90924 1.01434 2.45990 -0.002041 0.010728 0.007348
1.87122 3.64393 0.50445 0.014456 -0.000058 -0.009427
3.24736 4.96558 6.01966 -0.018635 0.005343 -0.002954
2.79168 3.00252 7.30727 -0.005569 0.012930 0.008586
5.98007 6.10529 10.70504 -0.000017 0.007962 -0.008069
16.15706 9.78157 0.89973 -0.024122 -0.008909 -0.002091
2.40825 8.17470 2.62293 -0.006690 -0.001509 -0.007297
2.23321 8.29637 6.67418 -0.009831 0.010278 0.006604
2.89915 11.35260 13.72149 -0.006280 0.008588 -0.013337
5.78690 9.61413 11.68117 -0.003268 -0.015300 -0.000792
0.61325 8.17987 14.59730 0.020361 0.010724 0.002946
0.85106 12.59059 2.29857 0.000192 0.006140 0.014845
5.87087 14.88784 14.26204 0.004970 0.010561 0.014697
2.70462 14.46340 11.90327 -0.011585 -0.014674 -0.014507
3.09141 11.88180 16.39459 -0.001722 -0.003681 -0.006060
10.70402 6.10156 3.69845 0.016205 0.002872 -0.006469
11.26563 5.49122 10.78319 -0.001874 0.003200 0.008552
8.42879 3.90751 15.09256 -0.002120 0.003484 0.011511
11.16001 11.12546 5.67634 0.011409 -0.008961 0.003701
5.84641 8.37969 7.51123 -0.004235 -0.000443 0.004126
6.79507 5.69450 15.49515 0.008749 -0.006010 -0.003586
6.40403 11.46326 9.25294 -0.017441 -0.002658 -0.011843
9.35984 11.94904 15.66429 0.006396 -0.004981 -0.006938
16.74475 1.09301 5.21505 -0.000018 -0.012172 -0.004956
15.14605 1.44935 2.67538 0.006044 -0.006261 -0.002394
14.51075 3.35033 8.03370 -0.000511 0.000991 0.004751
12.29372 1.81218 6.58094 0.022414 0.003528 0.002108
11.90947 16.72573 9.30223 -0.025090 -0.001887 -0.003150
15.84755 5.83517 14.51973 -0.003011 -0.007175 0.012174
13.30283 0.90910 14.60770 -0.006426 -0.007445 0.005296
13.52304 9.21384 13.06625 -0.001419 0.006094 -0.012653
11.53286 11.36054 16.49162 -0.007383 -0.002260 -0.001846
15.08257 15.18850 5.87353 0.004494 0.003154 -0.004267
12.34820 13.89078 2.05341 0.001176 -0.003914 0.015599
16.61949 13.56275 13.15396 0.012979 -0.009625 -0.012172
2.37084 1.03991 1.51366 0.008474 -0.004019 0.010512
1.04929 3.64518 16.09466 0.010027 0.006403 -0.005480
3.51005 5.62329 4.41553 -0.015538 -0.001072 0.000654
3.92009 2.61456 8.58505 0.018579 0.014003 -0.008712
5.20480 4.94138 9.64915 -0.008902 0.009007 0.007554
16.48836 8.53309 2.06753 -0.011529 -0.000260 -0.000058
3.26470 9.21588 1.50664 0.013628 -0.011485 0.007964
3.20212 8.15213 8.12394 0.000646 0.009517 -0.006177
4.07065 11.91648 12.51891 -0.009945 0.003376 -0.013201
7.14899 9.32884 12.70156 0.007225 -0.005691 -0.011761
16.96272 9.60612 15.36023 0.009542 -0.002306 -0.002708
2.49099 12.22467 1.87405 0.012255 0.007010 0.010327
4.30427 15.47931 14.73805 -0.005995 0.009024 0.012328
3.57906 14.90149 10.45503 0.007699 -0.013973 0.003729
3.68339 13.35929 17.06482 0.015043 -0.006339 -0.001893
11.41522 5.51738 5.18043 0.024643 0.003858 -0.004222
11.74192 5.74552 12.45673 0.010234 0.010213 -0.007612
8.86946 3.09953 16.63253 0.015341 0.011200 -0.008269
9.57360 10.85898 6.32719 0.000558 -0.009509 0.006574
5.26236 6.97288 8.32890 -0.015007 0.002946 0.005258
7.26746 7.30297 15.09316 0.020594 -0.003588 -0.008233
5.99920 12.82108 10.27923 -0.019077 0.003046 -0.000126
8.24514 12.69937 14.58994 -0.010494 -0.008183 0.003884
15.04603 0.65217 5.33515 0.000930 -0.008138 -0.015004
16.23915 2.77656 2.37831 0.015311 -0.011156 0.007032
15.05409 2.46700 9.42853 0.014390 0.005838 -0.007974
11.54194 3.12251 7.43377 0.008466 0.005727 -0.004690
12.05343 0.48418 10.77587 -0.021146 0.003487 0.007053
14.28341 5.97726 13.76610 -0.019210 -0.006801 0.013016
13.15018 16.48952 15.35164 -0.016367 0.000010 -0.009654
14.96618 9.02263 12.08462 -0.005762 -0.014552 -0.020532
10.75384 12.37936 0.53439 -0.021707 -0.005158 0.002674
16.40208 14.55882 4.85755 -0.012353 0.004041 0.009026
13.65797 14.84614 1.45828 0.013802 -0.004979 0.008565
0.21846 14.69972 14.29109 0.012910 -0.002778 0.001898
6.46160 4.19567 7.20187 0.005866 0.001467 -0.012466
7.35304 3.24068 6.01829 0.005854 0.011443 0.010232
7.46535 5.00528 5.98762 -0.002077 -0.017924 0.009355
3.56232 3.12962 15.11123 -0.006716 -0.002488 -0.001238
2.47219 2.02544 14.22335 0.019960 0.005732 0.024971
3.52029 1.39870 15.52108 -0.002710 0.004929 -0.004250
3.33117 7.04979 16.29647 -0.007587 -0.001890 -0.004961
2.49582 6.45082 14.82727 0.002364 -0.005321 0.022151
3.54914 5.36804 15.78362 -0.014446 0.004953 -0.002301
5.14559 8.91249 16.18664 -0.005508 -0.006382 0.000288
4.90076 10.66108 16.36703 -0.005249 0.012309 0.007748
3.60995 9.63668 15.68204 0.000221 -0.000151 0.007518
0.38610 16.21678 6.39372 0.027135 -0.002708 -0.002947
2.06772 16.65732 6.75028 -0.004822 0.001165 -0.003860
1.69718 15.29292 5.66616 0.002924 -0.003656 -0.005208
6.19966 7.42343 3.55476 0.015396 -0.006679 0.003551
7.05126 6.73628 4.94876 -0.000169 -0.000515 0.005540
7.95537 7.40610 3.58034 -0.017095 -0.012311 0.001396
6.93699 9.68478 16.14943 0.015392 -0.004575 0.004987
7.73905 10.50740 14.78050 0.006899 -0.005825 -0.011660
8.60340 10.19618 16.28061 0.001112 -0.004976 -0.008685
7.20283 14.79116 1.20957 0.006733 0.007523 -0.010554
6.69251 16.49979 0.99306 0.015947 -0.010303 -0.003262
8.42670 16.11574 1.32012 -0.025901 -0.006983 -0.012535
16.11295 15.91669 7.67865 -0.013516 0.003301 0.002067
15.60891 16.69412 9.16738 -0.005251 -0.002318 0.009617
14.44713 16.49557 7.83852 0.012444 -0.007195 0.008569
12.17854 4.41091 2.49508 -0.005160 0.014878 -0.001085
13.57537 5.53410 2.38284 -0.010125 -0.003517 -0.002990
12.58731 5.17714 0.93727 -0.007782 0.006246 0.004136
16.89707 15.72511 16.79391 -0.017395 -0.001390 0.009879
15.22481 15.09845 16.85329 0.009895 0.004133 -0.001603
15.67079 16.50839 0.64434 0.005499 0.003667 0.010684
14.21614 2.03669 12.57782 -0.006735 -0.001747 0.005758
13.38864 3.09224 13.75051 0.003582 -0.005409 0.006736
12.43745 1.91182 12.82508 0.014990 -0.000558 -0.000854
0.93830 7.53998 4.64694 0.002306 0.003063 -0.009547
1.39358 6.08009 3.73436 -0.016879 0.017062 0.006969
16.85741 6.82363 3.48734 0.014333 0.000688 0.008874
14.50286 9.91039 4.13053 0.001820 -0.012588 0.014389
15.29443 8.36800 4.53540 -0.014382 0.002703 0.002397
14.54307 9.34010 5.81535 -0.007061 -0.005104 -0.014871
11.30583 14.37875 10.25381 -0.008621 -0.004010 0.002177
10.34012 12.91750 10.09550 -0.016352 0.008835 -0.002068
10.39194 13.75993 11.64109 -0.009661 0.002349 -0.010306
15.62351 13.91953 2.26675 0.001970 -0.002720 -0.003432
15.97174 12.31028 2.93390 -0.009413 0.006864 -0.003174
14.52085 12.55249 1.95182 0.007566 0.004286 0.001809
13.35260 14.41604 12.71090 -0.002813 -0.003565 0.001150
12.96745 16.12804 12.96599 -0.001853 0.005549 0.008300
11.73386 15.03112 12.34603 0.044834 0.003567 0.011069
3.45128 11.65430 6.29785 0.020102 -0.000445 0.003763
5.22556 11.60147 6.11311 -0.009382 -0.004876 0.001714
4.48402 11.45954 7.72912 0.000823 -0.013574 0.003784
9.13757 8.06194 9.42117 -0.011223 0.015023 0.009858
8.05347 9.19303 8.58019 0.004396 0.006703 0.003681
7.45440 8.22575 9.94953 0.009225 0.001067 0.000891
13.29482 16.44345 4.03727 0.010745 0.002701 -0.008024
14.17435 17.02611 2.61101 -0.014233 0.003420 0.017877
12.91858 0.90445 3.38016 0.011033 -0.004013 -0.002341
13.61457 3.95194 6.20464 -0.009217 -0.000638 -0.007575
13.61335 4.75843 4.63512 -0.013233 -0.007373 0.004944
12.82928 3.16605 4.80585 0.000844 0.023601 0.014000
15.74409 6.68711 7.02370 -0.011627 0.002738 0.007418
10.94924 6.33381 8.15062 0.017452 0.017320 -0.013494
0.67816 9.22446 8.95023 -0.013229 -0.015859 -0.005287
16.03954 11.86317 11.11007 0.022847 -0.009864 0.033059
10.07455 9.17548 13.40914 0.001578 0.008496 0.006657
9.08869 6.43520 16.41278 0.008171 0.015387 0.032104
14.96063 6.91744 0.63809 0.008076 -0.006878 0.005945
10.61356 7.71347 15.43639 0.006755 -0.016471 -0.008930
11.99162 7.08581 14.47774 -0.012214 -0.006915 0.016505
10.83309 5.94832 15.20448 -0.008715 0.004388 -0.011842
-----------------------------------------------------------------------------------
total drift: 0.055027 -0.016781 0.085207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9732294594 eV
energy without entropy= -2279.9968469475 energy(sigma->0) = -2279.98110196
d Force = 0.3668072E-02[ 0.397E-03, 0.694E-02] d Energy = 0.3640372E-02 0.277E-04
d Force = 0.1292461E+02[ 0.129E+02, 0.129E+02] d Ewald = 0.1292461E+02 0.106E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003640 1 .order -0.003668 -0.006939 -0.000397
(g-gl).g = 0.123E-01 g.g = 0.126E-01 gl.gl = 0.212E-01
g(Force) = 0.126E-01 g(Stress)= 0.000E+00 ortho = 0.435E-03
gamma = 0.57886
trial = 0.53969
opt step = 0.57245 (harmonic = 0.57245) maximal distance =0.00240632
next E = -2279.973269 (d E = -0.00368)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1000095E-05 (-0.2666232E-03)
number of electron 1204.0000428 magnetization
augmentation part 54.0533784 magnetization
free energy = -0.227997323107E+04 energy without entropy= -0.227999684970E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7884577E-05 (-0.1007765E-04)
number of electron 1204.0000428 magnetization
augmentation part 54.0534945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
0.8938
free energy = -0.227997323895E+04 energy without entropy= -0.227999685939E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1630382E-05 (-0.2615760E-06)
number of electron 1204.0000428 magnetization
augmentation part 54.0534945 magnetization
free energy = -0.227997323732E+04 energy without entropy= -0.227999685724E+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 -89.4653 2 -89.9298 3 -90.2851 4 -88.6386 5 -89.5959
6 -88.8696 7 -89.9693 8 -89.2206 9 -89.2276 10 -88.7927
11 -89.0180 12 -88.8209 13 -89.3767 14 -88.6874 15 -88.5533
16 -89.8202 17 -89.8673 18 -90.1048 19 -90.9715 20 -89.5590
21 -88.6120 22 -89.4321 23 -88.9599 24 -88.1554 25 -90.0785
26 -89.0246 27 -89.2644 28 -90.0192 29 -89.0592 30 -89.1297
31 -87.6296 32 -89.1063 33 -89.2989 34 -89.1191 35 -89.9683
36 -88.8025 37 -88.5131 38 -89.2628 39 -87.9325 40 -90.6160
41 -91.3378 42 -90.9121 43 -90.0719 44 -88.9643 45 -89.8207
46 -89.1563 47 -90.0684 48 -88.5076 49 -90.4546 50 -89.1129
51 -88.8409 52 -89.2713 53 -88.5107 54 -89.3178 55 -89.4275
56 -89.2467 57 -89.2025 58 -88.9385 59 -89.0060 60 -89.3661
61 -89.4347 62 -89.4317 63 -89.6685 64 -89.7468 65 -88.0525
66 -90.3755 67 -90.1577 68 -89.2609 69 -89.7813 70 -54.0137
71 -54.2277 72 -52.8067 73 -53.3790 74 -52.8223 75 -53.2911
76 -53.0423 77 -53.0300 78 -54.7288 79 -52.6914 80 -52.9306
81 -53.3352 82 -53.1982 83 -52.8697 84 -52.7859 85 -53.0461
86 -53.1702 87 -52.2028 88 -52.4303 89 -53.6408 90 -53.0495
91 -52.7640 92 -53.3531 93 -51.8578 94 -53.3487 95 -54.1686
96 -52.8225 97 -53.3779 98 -53.0723 99 -53.3360 100 -53.2217
101 -54.3604 102 -53.1131 103 -53.0601 104 -53.1177 105 -53.3355
106 -53.3175 107 -52.5461 108 -52.8556 109 -52.6899 110 -52.5037
111 -53.1103 112 -52.3953 113 -51.5542 114 -54.5139 115 -52.8045
116 -53.7056 117 -53.1494 118 -52.6213 119 -53.3298 120 -52.8426
121 -52.7650 122 -53.1320 123 -52.6243 124 -53.0924 125 -52.6060
126 -53.5791 127 -53.3597 128 -54.0345 129 -75.2767 130 -75.0133
131 -75.2758 132 -75.4035 133 -75.0437 134 -75.3534 135 -74.8906
136 -75.2102 137 -75.6793 138 -76.4943 139 -75.1581 140 -74.9008
141 -75.5398 142 -75.5330 143 -74.5937 144 -75.6562 145 -75.9447
146 -75.6285 147 -75.9489 148 -77.2537 149 -76.0709 150 -75.5199
151 -75.5012 152 -75.2985 153 -75.0997 154 -75.1805 155 -75.5289
156 -75.5209 157 -75.2563 158 -75.6111 159 -75.5501 160 -75.4045
161 -74.3555 162 -75.1410 163 -71.5010 164 -74.4072 165 -74.9612
166 -74.9628 167 -75.3054 168 -74.8123 169 -75.3715 170 -74.9824
171 -75.2246 172 -74.8725 173 -75.2385 174 -74.9023 175 -75.1286
176 -75.1068 177 -74.6451 178 -73.5008 179 -76.0367 180 -75.9829
181 -76.0808 182 -77.2223 183 -75.6338 184 -75.5170 185 -75.1639
186 -75.3769 187 -75.0564 188 -75.3537 189 -74.1489 190 -75.8115
191 -76.4680 192 -75.6931 193 -74.8572 194 -75.4791 195 -74.9991
196 -75.3677 197 -75.4469 198 -75.3868 199 -75.4690 200 -75.3347
201 -75.2437 202 -75.0912 203 -75.4532 204 -75.3853 205 -75.4073
206 -75.3287 207 -75.1385 208 -75.6073 209 -75.5839 210 -75.3609
211 -75.4037 212 -75.4907 213 -75.3405 214 -75.3073 215 -75.5116
216 -75.1451 217 -36.7646 218 -35.7969 219 -35.1274 220 -36.9606
221 -35.7444 222 -37.0429 223 -35.1296 224 -35.0253 225 -35.4307
226 -34.8947 227 -33.9531 228 -35.2655 229 -37.6345 230 -35.1975
231 -35.4043 232 -35.3925 233 -36.6268 234 -36.6076 235 -35.5884
236 -35.9790 237 -35.3939 238 -37.6405 239 -37.9664 240 -36.9016
241 -37.1560 242 -36.6997 243 -37.0608 244 -36.9965 245 -37.0056
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.119 26.679 0.002 0.012 -0.014 0.004 0.022 -0.026
26.679 37.234 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 7.968 0.001
-0.014 -0.019 0.002 0.000 4.276 0.003 0.001 7.974
0.004 0.006 7.968 0.001 0.003 14.868 0.002 0.006
0.022 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.974 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.494 -3.332 0.135 -1.000 -1.048 -0.055 0.393 0.451
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0.135 -0.117 3.298 0.095 -0.270 -0.842 -0.019 0.061
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0.393 -0.212 -0.019 -0.942 -0.296 0.002 0.260 0.124
0.451 -0.329 0.061 -0.300 -1.328 -0.012 0.124 0.419
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5207.26774 -8394.78279 -4981.50581 648.74828 -1729.92194 940.86902
Hartree 13030.10296 10406.73193 12474.23117 415.57776 -1734.51277 451.55687
E(xc) -4968.52611 -4969.99749 -4967.10790 1.45322 0.60015 1.37382
Local -22784.40331-17016.00800-22371.03216 -1030.34884 3517.19791 -1317.02502
n-local -577.30918 -579.45191 -538.85741 -12.28530 -3.71174 6.80782
augment 254.96407 256.39865 245.51916 0.63324 -2.27912 -5.08779
Kinetic 19055.51648 19123.23615 18900.37795 -20.28570 -37.39895 -105.25806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -182.2187288 -159.1693703 -223.6709121 3.4926639 9.9735370 -26.7633360
in kB -58.1685370 -50.8106355 -71.4010564 1.1149411 3.1837894 -8.5434912
external PRESSURE = -60.1267430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.170E+02 0.176E+02 0.262E+02 0.142E-12 0.533E-12 0.409E-13 0.170E+02 -.176E+02 -.261E+02 0.641E-02 0.169E-01 0.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68240 1.47954 17.06942 0.013680 0.012877 0.011384
4.48591 1.47424 6.59099 -0.005836 -0.004826 -0.018157
16.79061 4.72297 0.68937 0.001888 0.005620 -0.006258
5.30716 4.12097 5.05467 0.001474 -0.004660 -0.014973
1.69394 1.81289 9.00701 0.006832 0.002771 0.018644
4.79737 1.79650 13.45601 0.011040 -0.012946 -0.005595
1.63102 4.66626 10.61009 -0.005283 0.008701 -0.008489
4.60643 4.61595 11.99421 0.009218 0.003587 0.004568
0.30419 7.88419 17.00656 -0.015615 0.006911 -0.005322
4.32512 7.12880 6.14944 -0.017998 -0.004651 0.002825
1.15753 10.23339 2.22853 -0.007508 0.005583 0.007390
4.18449 9.48786 3.76492 0.004881 0.003965 -0.009658
1.47226 6.44257 7.93670 -0.017749 -0.009927 0.001523
4.93117 6.83770 14.42504 0.002413 0.003240 0.003766
5.05908 9.97869 13.86007 -0.023008 -0.001020 0.003900
1.37605 13.25110 0.05334 0.007569 0.002833 -0.002842
4.47142 13.77599 7.05284 -0.011291 0.004944 -0.002719
1.67821 15.88256 2.19462 -0.007261 0.005663 -0.002968
4.10969 15.98351 4.65331 0.001514 -0.005143 0.011978
1.46742 14.59613 7.98022 -0.003712 0.008431 0.013701
4.40757 13.02576 14.78606 -0.002949 0.001165 0.000923
1.60128 16.18416 10.72438 0.007238 -0.002565 -0.009452
4.62273 15.86442 12.37798 -0.004982 -0.008896 -0.002081
6.87178 2.10319 15.69769 0.006724 0.005114 0.021602
9.93548 1.59547 6.53974 0.010817 -0.009974 -0.007744
7.02188 5.23205 2.94340 -0.001734 0.017107 -0.017510
9.70038 4.05722 4.28107 0.002951 -0.003274 -0.005836
7.23398 1.45468 8.43464 -0.002099 -0.023129 0.009827
9.83176 2.03835 14.61827 -0.006027 0.010787 0.002180
7.48575 4.33626 9.99477 -0.005677 -0.012700 -0.010367
9.75589 4.37260 12.43946 0.002621 0.002467 0.002534
7.18867 6.99769 0.32813 -0.047504 0.019939 0.022256
9.93635 7.34829 5.65756 0.018641 0.007084 0.002464
6.95177 9.88597 2.01342 0.008167 -0.004427 0.003804
9.69351 10.17190 3.89272 -0.002165 -0.012007 -0.016533
7.61239 6.85272 7.90338 0.010820 0.005553 0.013486
7.60192 11.17487 11.31562 -0.002322 -0.002699 -0.000907
10.22091 11.37212 12.86649 0.003108 -0.001898 0.010202
7.15317 12.19044 16.60883 -0.005791 -0.012733 -0.008686
10.19509 13.24465 6.58565 0.012317 0.008772 0.002954
7.08377 15.96794 3.32944 0.073001 0.001547 0.032802
9.94521 15.98316 4.70189 0.002057 -0.001864 -0.009979
7.43741 13.64326 8.62092 -0.001293 0.011113 -0.006176
10.17987 13.78810 14.77354 0.003951 0.007408 -0.027876
7.32362 16.13964 10.60302 0.010502 0.006941 -0.016055
9.54219 16.50410 13.01627 -0.000783 0.011077 0.022398
12.27817 1.15058 16.72018 -0.004265 -0.002142 -0.003443
15.88811 1.31276 7.52656 -0.016669 -0.012474 -0.000989
14.00172 3.25461 1.49038 -0.014106 -0.005001 -0.012443
15.30898 2.98983 4.65499 0.000611 0.001507 0.003597
12.84851 1.79677 8.96381 0.000871 0.008586 0.009511
15.38266 0.14833 15.57572 0.001158 0.001207 -0.000936
12.96174 3.86309 11.43425 -0.006222 -0.005340 0.010101
15.82142 5.01754 12.27139 0.001116 -0.009595 -0.008723
13.19867 8.02203 16.96800 -0.021980 0.006447 -0.010405
16.91153 5.51823 5.57989 0.017421 0.010750 -0.014110
12.07738 10.55739 1.53901 0.000426 -0.015314 -0.016625
16.71718 10.30680 5.16383 -0.009048 0.003068 0.008265
15.21850 8.16924 14.39182 -0.008009 0.008224 0.009732
12.30089 12.14022 11.09642 -0.003291 0.008473 0.002770
14.85922 11.26739 12.94178 -0.016303 -0.008620 0.017120
12.56535 13.57333 16.83363 -0.000856 0.000721 -0.000193
15.95772 13.07589 6.79800 0.013449 -0.008065 -0.014289
11.89274 16.25994 2.01630 0.006774 0.008244 0.003113
14.28420 13.41734 4.31006 0.003290 0.000352 -0.009410
13.11100 13.25660 8.49183 0.004238 -0.012118 0.008888
15.58594 13.28203 15.27387 0.001069 -0.019200 0.008906
13.57232 15.77216 10.68034 -0.012624 -0.006183 -0.005140
16.10614 15.94968 12.73974 -0.002630 0.007727 0.005653
1.36432 0.56808 1.55418 -0.009449 -0.021444 -0.010292
0.90409 3.41560 0.01732 0.002410 -0.005378 0.016126
4.01339 5.43036 5.37785 0.002520 -0.007830 0.007284
3.21081 2.14573 7.87336 0.002186 -0.002699 0.002628
5.79263 5.02193 10.58439 -0.007056 -0.000121 0.002372
16.96213 9.11578 1.25702 0.006335 0.004863 -0.010070
2.76879 9.21255 2.49745 -0.002714 0.001972 0.001820
2.81776 7.56793 7.26817 -0.016815 -0.000663 0.005228
17.05856 8.39015 9.18195 -0.033933 -0.000309 -0.020792
3.97233 11.55948 13.55713 -0.004768 -0.013892 0.020112
6.42026 10.12364 12.44329 -0.000121 0.012243 -0.001957
16.87223 8.50558 15.28084 0.007817 -0.011736 0.008486
1.44617 12.03112 1.55484 -0.004393 -0.014454 -0.018951
4.79692 14.81082 14.00224 -0.011418 -0.008275 -0.014503
3.13164 15.33280 11.36868 0.003208 -0.007638 0.002213
3.03361 12.98117 16.24718 0.002458 0.001508 -0.007662
10.43865 5.76179 4.72025 -0.001695 -0.000356 0.005090
11.46977 4.95904 11.73015 0.007848 0.001178 0.006215
8.52897 2.92304 15.59879 -0.007487 0.006244 0.006648
10.10921 11.46071 5.56811 -0.000436 0.020718 -0.014351
5.79384 7.27477 7.40220 -0.000720 -0.005200 0.004522
6.47847 6.74921 15.63875 0.003123 0.005667 0.006991
6.86441 12.26480 9.86501 0.010411 0.005908 0.002721
8.77726 12.88225 15.55036 0.015291 0.009528 -0.004086
15.77312 1.43762 5.61471 0.000676 0.020882 0.009316
15.22299 2.54285 2.74109 -0.002300 0.025165 -0.010093
14.60293 2.32394 8.42596 0.011738 -0.006438 -0.004456
11.60291 2.01492 7.42399 0.007985 -0.001086 0.004511
12.65018 0.12835 9.91263 0.001104 -0.006988 -0.001641
15.33076 6.33639 13.67499 -0.001289 0.017364 -0.007044
13.51384 0.36821 15.54617 -0.005157 -0.008778 0.004117
11.71065 6.99206 7.69460 0.007379 -0.014624 0.000044
14.61445 9.39937 13.06144 0.001442 0.018102 0.015592
11.73420 11.93692 0.26379 0.007756 0.009562 0.017935
15.52204 14.27447 5.45411 0.006957 -0.015510 -0.008954
12.58458 14.64670 1.28441 -0.003499 0.010699 -0.015080
16.32393 14.38418 13.83344 -0.009372 0.015568 -0.004521
6.78315 4.16642 6.15469 -0.007403 -0.000099 -0.017129
3.46251 2.11736 14.69351 -0.015187 -0.002320 -0.023410
3.42158 6.40004 15.41964 -0.016327 -0.000985 -0.025938
4.70454 9.80240 15.72486 -0.011492 -0.002960 -0.032238
1.38515 15.81762 6.58168 -0.025947 -0.002294 0.029471
7.06465 6.82730 3.86102 -0.004477 -0.020112 -0.037602
7.62171 10.48145 15.87043 0.006807 0.015941 0.028223
7.38554 15.84978 1.54675 0.017130 0.011195 0.025915
15.49725 16.72320 8.07386 -0.013278 0.021699 -0.030782
13.01294 4.75183 1.85909 0.006815 -0.020266 0.005696
15.83632 15.99983 16.82937 0.026164 0.006732 -0.024816
13.29127 2.59997 12.77090 0.001602 0.007552 -0.032789
0.56105 6.59214 4.23908 -0.009621 -0.023242 0.015743
15.12200 9.39623 4.88096 -0.002813 0.009141 0.005523
11.00061 13.47502 10.78098 0.003388 -0.023213 0.004726
15.16526 13.02055 2.70456 -0.011044 -0.000486 0.022458
12.79095 15.26763 12.30208 -0.036005 -0.009827 -0.024277
4.40462 11.95600 6.74948 -0.003437 0.026865 -0.017987
8.10689 8.20848 9.06534 0.013576 -0.032404 -0.000651
13.19646 17.02516 3.11099 0.020367 -0.004927 -0.021905
13.68695 3.77741 5.12511 0.000004 -0.019619 -0.013310
11.35454 6.90254 15.36015 0.001571 0.003279 0.010321
4.64698 2.62342 5.41417 0.000684 -0.000516 0.002728
5.75014 4.27119 3.44605 0.001468 0.008295 0.013113
0.36486 1.70474 8.04348 0.000343 -0.007921 -0.009533
1.81345 0.52056 10.02906 0.005829 0.011915 -0.006876
4.75872 3.01482 12.35515 0.011000 0.000946 0.004272
1.52621 3.14307 9.99315 -0.004062 0.007980 0.009050
4.96718 5.61765 13.25891 0.010552 -0.008283 -0.002015
2.97691 4.81167 11.55587 0.007115 0.003060 0.009190
16.24997 1.39897 16.31346 -0.000910 -0.008409 0.000978
16.73789 6.26401 0.10062 0.005293 -0.009315 0.006599
4.30826 8.26928 4.90629 0.002421 0.009854 -0.004723
5.61000 9.69205 2.97769 -0.018818 0.009331 0.005623
0.96386 5.35001 6.79761 -0.022448 0.026207 0.002992
1.87161 5.68922 9.33336 0.004249 -0.006223 0.004104
4.77353 8.28986 13.59068 -0.007371 -0.000885 0.002279
0.09154 7.35182 8.19920 0.009325 -0.010964 0.009214
4.27179 14.65853 5.61931 -0.006534 0.000789 -0.005416
1.65623 14.75209 0.95446 -0.005793 0.007203 0.006196
4.06879 0.13790 5.64838 -0.015959 -0.010232 -0.002754
5.60156 16.06221 3.85023 -0.011844 0.005594 -0.011154
3.00391 15.90997 3.38326 -0.021389 -0.004460 0.003677
3.08758 14.09691 7.96333 0.003381 0.007464 -0.000238
0.24824 13.47227 7.70024 0.004268 -0.000090 -0.007692
1.12034 15.18766 9.47525 -0.013390 0.007461 -0.009843
4.56015 0.32309 12.77185 0.000809 0.016349 0.007080
5.90657 15.72112 11.31132 0.007433 -0.011088 -0.000918
16.94033 13.16247 16.34754 0.008773 -0.003791 0.006265
9.62497 2.88650 5.50419 0.002238 0.002373 -0.012079
8.35659 4.28920 3.33874 -0.003955 0.005146 -0.005491
8.60715 1.34282 7.49388 0.003256 0.000526 0.003446
5.91340 1.23234 7.42667 0.004929 -0.001374 -0.002981
7.21754 0.30563 9.61252 -0.003946 -0.002664 0.000691
10.14199 2.86439 13.22902 -0.005242 -0.001271 0.010879
7.18714 2.90297 9.17988 -0.003512 0.006191 -0.002332
9.13442 5.38665 13.46764 -0.012295 -0.016122 -0.002434
8.71087 4.10568 11.06146 -0.001463 0.000121 0.002094
6.26404 1.79422 14.19252 -0.037336 0.000414 -0.014165
6.83983 5.68101 1.34769 0.001153 -0.000248 0.010299
9.80041 8.69373 4.68051 0.004616 0.002405 0.006497
6.99929 8.42306 1.16966 0.009121 0.012680 -0.005080
10.86794 10.33964 2.69639 0.010139 0.017354 0.020847
8.24618 10.10135 3.09612 0.001768 0.016735 -0.002834
8.62178 6.97820 6.58400 0.014555 0.008001 -0.004144
7.84521 5.43911 8.76597 0.018754 0.000840 -0.000211
10.08976 10.05034 13.83168 -0.000039 0.012279 -0.025516
10.82470 12.62569 13.72900 -0.007876 -0.005863 0.007083
11.28752 10.95172 11.65785 -0.003982 0.012769 0.009609
8.77502 11.88053 12.25778 0.017024 -0.009623 0.012970
8.81730 6.92554 0.05907 0.049774 -0.038482 -0.040951
6.84210 11.19713 1.08345 -0.008252 -0.008912 0.010498
10.23882 14.61551 5.57347 0.009826 -0.013113 0.002244
10.15777 0.20774 5.57411 0.013717 0.003802 0.005074
10.64198 16.02778 3.18612 0.008282 0.001083 -0.006856
8.27599 15.92820 4.37390 -0.081905 0.001367 -0.048076
8.79699 13.37341 7.58728 -0.000096 -0.012152 -0.002495
6.00167 14.03109 7.74519 0.002562 -0.004204 -0.004082
9.74557 15.09387 13.83977 0.006837 -0.005847 -0.003630
7.80304 14.92807 9.58438 0.011454 0.001329 0.009037
9.31226 0.52553 14.14913 0.011441 -0.004191 -0.010670
8.38019 16.37006 11.84445 0.008337 0.007304 -0.002948
5.77933 12.66068 15.63505 0.017258 -0.009025 0.008749
11.58695 0.18653 0.75760 -0.004924 -0.004907 0.004977
13.17149 2.28470 0.49138 0.012904 0.008578 0.016803
16.54159 4.08044 4.87009 -0.027428 -0.008800 0.005144
12.57403 3.03955 10.03752 -0.014060 -0.004599 0.005562
0.21047 5.11298 11.38921 0.001217 0.009956 -0.000569
14.45907 4.73168 11.33986 -0.009881 -0.010382 0.003825
11.13139 1.80385 15.72873 -0.001616 0.008660 -0.001831
14.22061 7.45502 0.98064 -0.011970 0.006774 -0.010356
12.40138 9.26025 0.54291 0.010884 -0.013408 0.009106
16.36637 11.67873 6.02621 0.006946 0.001038 -0.004819
0.42404 10.56145 3.71498 0.003488 -0.008173 -0.001749
15.52918 6.13582 6.23670 0.024356 -0.018849 -0.015220
11.17737 7.80223 6.64940 -0.000920 -0.008611 -0.006473
15.21395 11.88378 14.44669 0.014779 0.000535 -0.006520
16.21172 11.55505 12.01595 -0.001561 0.008398 -0.039276
13.60545 12.05076 12.14989 0.006397 -0.000724 -0.019107
14.05890 8.35760 15.60033 0.000597 -0.007197 0.006048
12.14757 6.83022 16.55772 -0.003919 0.013785 -0.001681
14.51991 12.93980 7.66100 0.000944 -0.001972 -0.006306
11.68822 13.33984 7.50198 0.007689 -0.009846 0.002685
12.91540 11.98702 9.54831 -0.002570 0.009890 0.009142
13.46741 14.60809 9.42581 -0.001262 -0.008198 0.001981
15.81348 17.08570 13.95548 0.003611 -0.001115 0.009420
0.49405 16.24142 11.96704 0.015871 0.008307 0.006510
15.09775 16.00750 11.39640 0.000810 -0.002185 0.007309
14.14476 13.51913 16.15682 -0.001584 -0.003034 -0.000262
11.51245 14.19205 15.70964 -0.008064 0.008038 0.003950
16.84484 4.80393 2.16824 -0.004141 0.002317 0.001199
1.64394 0.97468 16.06864 0.000329 -0.005190 0.011745
3.92018 10.74245 4.49935 -0.013353 -0.011196 0.002186
0.22150 8.00265 10.18793 -0.002815 0.000715 0.002919
1.75912 7.63144 17.04609 0.000918 0.000511 0.019288
16.02596 8.76914 9.16904 0.035168 0.000026 0.014058
6.96086 0.80454 16.44655 -0.003413 0.014504 -0.001803
5.90735 2.96996 16.45275 -0.011377 -0.019168 -0.011580
10.67735 3.42537 3.34377 0.015493 -0.003201 0.008107
8.32400 10.11054 10.58005 0.015027 0.022586 0.002479
7.02160 13.36168 0.42390 0.004986 -0.000902 -0.001162
10.75419 16.86475 12.26637 0.006276 0.009225 0.016280
15.30063 4.12668 0.47027 0.007198 -0.000283 0.003213
16.04692 3.80692 13.11618 0.000679 0.012405 -0.003715
0.61440 9.55087 6.01887 0.003997 0.008822 -0.013341
13.29118 10.76326 2.37094 0.013678 0.001657 -0.016468
12.10347 7.65853 8.47678 0.006692 -0.010820 0.006157
12.54171 6.37129 7.31524 -0.012646 0.006136 0.019178
13.09825 14.30225 4.11894 -0.002480 -0.014518 0.004511
0.55164 15.53533 3.10242 -0.024139 0.000146 -0.014939
13.74174 12.16494 4.91389 -0.004588 0.019427 -0.005619
0.90922 1.01433 2.45989 -0.002309 0.011454 0.008308
1.87134 3.64393 0.50444 0.013308 -0.000210 -0.009943
3.24727 4.96560 6.01967 -0.018310 0.005274 -0.003220
2.79162 3.00254 7.30730 -0.005386 0.013586 0.008195
5.98009 6.10531 10.70502 -0.000076 0.008367 -0.008063
16.15693 9.78157 0.89972 -0.023486 -0.009314 -0.002019
2.40821 8.17470 2.62292 -0.006550 -0.001778 -0.007337
2.23314 8.29639 6.67421 -0.009527 0.010501 0.006584
2.89905 11.35261 13.72147 -0.004804 0.008897 -0.013691
5.78685 9.61409 11.68118 -0.003139 -0.015547 -0.001280
0.61337 8.17988 14.59732 0.019792 0.010945 0.002738
0.85105 12.59057 2.29856 -0.000156 0.006853 0.015875
5.87089 14.88785 14.26206 0.004630 0.010764 0.014931
2.70454 14.46336 11.90324 -0.011328 -0.015021 -0.014422
3.09141 11.88181 16.39456 -0.001777 -0.004184 -0.005917
10.70405 6.10154 3.69845 0.016658 0.003441 -0.007543
11.26561 5.49124 10.78318 -0.001840 0.003406 0.008360
8.42877 3.90755 15.09257 -0.002077 0.003560 0.011534
11.16004 11.12547 5.67634 0.011099 -0.009235 0.003827
5.84640 8.37968 7.51123 -0.004279 0.000291 0.004317
6.79510 5.69451 15.49516 0.008943 -0.006896 -0.003924
6.40399 11.46329 9.25292 -0.017897 -0.003574 -0.012323
9.35990 11.94907 15.66427 0.006284 -0.005573 -0.006899
16.74481 1.09299 5.21505 -0.000609 -0.012281 -0.005103
15.14606 1.44936 2.67537 0.005957 -0.007583 -0.002551
14.51074 3.35034 8.03370 -0.000594 0.001619 0.004579
12.29383 1.81220 6.58097 0.021806 0.003570 0.002089
11.90938 16.72575 9.30222 -0.025131 -0.002147 -0.003170
15.84756 5.83520 14.51972 -0.002620 -0.008177 0.013490
13.30279 0.90910 14.60769 -0.006286 -0.007431 0.005000
13.52296 9.21385 13.06624 -0.000335 0.006329 -0.012956
11.53284 11.36056 16.49164 -0.007729 -0.003221 -0.002880
15.08255 15.18848 5.87352 0.004188 0.004172 -0.003990
12.34818 13.89081 2.05343 0.001114 -0.004906 0.016409
16.61951 13.56278 13.15395 0.013532 -0.011048 -0.013018
2.37089 1.03989 1.51368 0.008274 -0.003958 0.010685
1.04931 3.64517 16.09469 0.010339 0.007000 -0.007053
3.50998 5.62328 4.41554 -0.015642 -0.001040 0.000143
3.92020 2.61459 8.58501 0.018003 0.014144 -0.008622
5.20471 4.94140 9.64917 -0.008348 0.009124 0.007464
16.48832 8.53310 2.06752 -0.011704 -0.000556 0.000350
3.26478 9.21585 1.50666 0.013443 -0.011617 0.007677
3.20216 8.15216 8.12393 0.000376 0.009653 -0.006047
4.07064 11.91646 12.51893 -0.009942 0.003965 -0.014854
7.14905 9.32885 12.70152 0.007152 -0.006318 -0.011568
16.96274 9.60612 15.36024 0.009730 -0.001297 -0.002780
2.49103 12.22467 1.87405 0.012036 0.007193 0.010548
4.30423 15.47931 14.73806 -0.006255 0.009930 0.013086
3.57914 14.90145 10.45504 0.007170 -0.014114 0.003500
3.68347 13.35926 17.06477 0.014674 -0.006336 -0.001672
11.41531 5.51741 5.18043 0.024425 0.003749 -0.004471
11.74198 5.74555 12.45673 0.010055 0.010539 -0.007500
8.86954 3.09957 16.63254 0.015022 0.011247 -0.008310
9.57360 10.85900 6.32717 0.000134 -0.010571 0.007491
5.26228 6.97289 8.32891 -0.014746 0.002938 0.005585
7.26755 7.30295 15.09318 0.020416 -0.003531 -0.008819
5.99914 12.82109 10.27922 -0.019142 0.003059 -0.000052
8.24507 12.69934 14.58997 -0.010331 -0.008094 0.003263
15.04599 0.65216 5.33511 0.000871 -0.008655 -0.015227
16.23924 2.77655 2.37833 0.014285 -0.011470 0.007214
15.05417 2.46701 9.42851 0.014175 0.005990 -0.007604
11.54195 3.12250 7.43376 0.008556 0.006199 -0.004698
12.05338 0.48417 10.77586 -0.021712 0.003902 0.007673
14.28336 5.97728 13.76611 -0.019430 -0.007199 0.013314
13.15009 16.48948 15.35160 -0.016131 0.000260 -0.009723
14.96618 9.02263 12.08461 -0.005439 -0.015447 -0.022141
10.75376 12.37933 0.53441 -0.021437 -0.005140 0.002540
16.40215 14.55885 4.85754 -0.013648 0.003710 0.009714
13.65801 14.84613 1.45828 0.013475 -0.005270 0.008734
0.21850 14.69972 14.29108 0.012916 -0.002853 0.001827
6.46160 4.19567 7.20185 0.005698 0.001503 -0.011615
7.35310 3.24069 6.01833 0.005803 0.011152 0.010105
7.46541 5.00526 5.98764 -0.002324 -0.017864 0.009287
3.56231 3.12959 15.11123 -0.006551 -0.001263 -0.000685
2.47209 2.02545 14.22339 0.022091 0.005854 0.025552
3.52029 1.39874 15.52105 -0.002620 0.004039 -0.003104
3.33115 7.04976 16.29643 -0.007760 -0.001144 -0.003777
2.49571 6.45082 14.82729 0.003998 -0.005402 0.023017
3.54910 5.36807 15.78361 -0.014402 0.004164 -0.001977
5.14559 8.91253 16.18661 -0.005153 -0.007515 0.001000
4.90075 10.66104 16.36698 -0.005055 0.013937 0.009176
3.60988 9.63668 15.68204 0.001079 -0.000076 0.007848
0.38606 16.21681 6.39369 0.029124 -0.003485 -0.002549
2.06774 16.65731 6.75027 -0.004825 0.001214 -0.003896
1.69718 15.29293 5.66622 0.003554 -0.004455 -0.006916
6.19962 7.42343 3.55476 0.016265 -0.007180 0.003697
7.05126 6.73628 4.94870 -0.000191 -0.000734 0.007807
7.95540 7.40608 3.58034 -0.017748 -0.012640 0.001455
6.93701 9.68478 16.14944 0.015309 -0.005055 0.005070
7.73906 10.50739 14.78057 0.007126 -0.005869 -0.013906
8.60349 10.19617 16.28059 -0.000173 -0.004737 -0.009052
7.20283 14.79117 1.20954 0.006598 0.006683 -0.010805
6.69249 16.49978 0.99304 0.016301 -0.010476 -0.003327
8.42678 16.11574 1.32007 -0.028126 -0.007439 -0.011889
16.11295 15.91671 7.67865 -0.013566 0.003035 0.002039
15.60891 16.69413 9.16732 -0.005177 -0.002517 0.011871
14.44705 16.49553 7.83853 0.014494 -0.006715 0.009027
12.17848 4.41094 2.49507 -0.004657 0.015089 -0.001246
13.57538 5.53408 2.38283 -0.010318 -0.003072 -0.002767
12.58727 5.17715 0.93730 -0.008009 0.006664 0.003324
16.89715 15.72509 16.79393 -0.019695 -0.000824 0.009989
15.22481 15.09848 16.85329 0.009740 0.003758 -0.001551
15.67080 16.50837 0.64429 0.005236 0.004561 0.012745
14.21619 2.03669 12.57782 -0.007509 -0.001552 0.005950
13.38864 3.09220 13.75046 0.003761 -0.004615 0.008627
12.43744 1.91182 12.82508 0.015522 -0.000303 -0.000906
0.93833 7.53997 4.64690 0.002368 0.003897 -0.009055
1.39363 6.08013 3.73435 -0.017643 0.017285 0.007291
16.85739 6.82363 3.48735 0.014662 0.000761 0.008900
14.50280 9.91037 4.13054 0.002287 -0.012717 0.014579
15.29440 8.36803 4.53541 -0.014418 0.001629 0.002049
14.54299 9.34009 5.81533 -0.006696 -0.005112 -0.014989
11.30581 14.37874 10.25382 -0.008364 -0.003224 0.001680
10.34003 12.91753 10.09549 -0.016084 0.008767 -0.002139
10.39188 13.75994 11.64106 -0.009754 0.002546 -0.009926
15.62353 13.91950 2.26676 0.002213 -0.001789 -0.003991
15.97177 12.31029 2.93389 -0.009939 0.007020 -0.003131
14.52083 12.55250 1.95183 0.007654 0.004248 0.001526
13.35261 14.41607 12.71088 -0.002446 -0.004260 0.001651
12.96744 16.12800 12.96596 -0.001542 0.006889 0.009531
11.73379 15.03110 12.34607 0.047666 0.004106 0.010841
3.45124 11.65429 6.29785 0.021545 -0.000080 0.004305
5.22560 11.60146 6.11311 -0.010027 -0.004732 0.002061
4.48402 11.45956 7.72906 0.001023 -0.014836 0.005840
9.13765 8.06197 9.42120 -0.013035 0.015317 0.009435
8.05347 9.19298 8.58023 0.004346 0.008521 0.002942
7.45439 8.22576 9.94952 0.009385 0.001114 0.001066
13.29485 16.44347 4.03723 0.010686 0.002203 -0.007186
14.17444 17.02612 2.61103 -0.016249 0.003421 0.018658
12.91860 0.90441 3.38015 0.010842 -0.002925 -0.002019
13.61454 3.95194 6.20461 -0.009300 -0.000424 -0.006465
13.61330 4.75841 4.63514 -0.013242 -0.006437 0.004523
12.82916 3.16608 4.80587 0.002249 0.024214 0.014347
15.74406 6.68711 7.02371 -0.011831 0.002085 0.006519
10.94922 6.33386 8.15058 0.018087 0.017445 -0.013458
0.67817 9.22439 8.95022 -0.013177 -0.015455 -0.005436
16.03955 11.86319 11.11004 0.024784 -0.012437 0.040504
10.07455 9.17547 13.40915 0.001571 0.008657 0.006691
9.08876 6.43515 16.41271 0.005431 0.020735 0.040854
14.96062 6.91742 0.63814 0.011158 -0.008873 0.004472
10.61351 7.71343 15.43635 0.007073 -0.016508 -0.008939
11.99163 7.08579 14.47779 -0.012502 -0.006967 0.016225
10.83303 5.94834 15.20444 -0.008770 0.003581 -0.011882
-----------------------------------------------------------------------------------
total drift: 0.056162 -0.017291 0.086657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9732373232 eV
energy without entropy= -2279.9968572412 energy(sigma->0) = -2279.98111063
d Force = 0.1211089E-04[ 0.108E-06, 0.241E-04] d Energy = 0.7863811E-05 0.425E-05
d Force = 0.7842710E+00[ 0.784E+00, 0.784E+00] d Ewald = 0.7842710E+00-0.134E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2039148E-02 (-0.4429078E-01)
number of electron 1204.0000426 magnetization
augmentation part 54.0509516 magnetization
free energy = -0.227997527810E+04 energy without entropy= -0.227999893037E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8482636E-03 (-0.1037994E-02)
number of electron 1204.0000426 magnetization
augmentation part 54.0522798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
0.8927
free energy = -0.227997612636E+04 energy without entropy= -0.227999979034E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1081688E-03 (-0.2578573E-04)
number of electron 1204.0000426 magnetization
augmentation part 54.0522928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
1.0397 1.7958
free energy = -0.227997601820E+04 energy without entropy= -0.227999967941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3364609E-04 (-0.2454074E-04)
number of electron 1204.0000426 magnetization
augmentation part 54.0518702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
1.9108 0.9541 0.8455
free energy = -0.227997598455E+04 energy without entropy= -0.227999964519E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.3584428E-06 (-0.4507966E-05)
number of electron 1204.0000426 magnetization
augmentation part 54.0518702 magnetization
free energy = -0.227997598419E+04 energy without entropy= -0.227999964773E+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)
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6 -88.8663 7 -89.9699 8 -89.2179 9 -89.2294 10 -88.7942
11 -89.0176 12 -88.8201 13 -89.3790 14 -88.6897 15 -88.5545
16 -89.8213 17 -89.8687 18 -90.1026 19 -90.9715 20 -89.5595
21 -88.6162 22 -89.4346 23 -88.9619 24 -88.1568 25 -90.0801
26 -89.0243 27 -89.2648 28 -90.0200 29 -89.0609 30 -89.1304
31 -87.6295 32 -89.1095 33 -89.2996 34 -89.1194 35 -89.9684
36 -88.8020 37 -88.5124 38 -89.2593 39 -87.9326 40 -90.6150
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51 -88.8405 52 -89.2723 53 -88.5110 54 -89.3195 55 -89.4302
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61 -89.4369 62 -89.4321 63 -89.6681 64 -89.7466 65 -88.0525
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161 -74.3548 162 -75.1394 163 -71.5026 164 -74.4056 165 -74.9593
166 -74.9645 167 -75.3062 168 -74.8156 169 -75.3744 170 -74.9852
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E-fermi : 0.8200 XC(G=0): -7.2187 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5204.92617 -8399.71348 -4985.59045 647.77368 -1728.00502 941.40425
Hartree 13028.98132 10403.36685 12472.17010 415.02047 -1732.93187 451.88194
E(xc) -4968.44060 -4969.92608 -4967.03949 1.45190 0.60058 1.37437
Local -22784.97739-17007.92668-22365.22592 -1028.89041 3513.70553 -1317.81354
n-local -577.15417 -579.56832 -539.00538 -12.26177 -3.68571 6.82148
augment 254.93062 256.41002 245.53758 0.63540 -2.28193 -5.08744
Kinetic 19053.88124 19123.35623 18900.74888 -20.26137 -37.51095 -105.35938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -183.0010617 -159.2973693 -223.7005893 3.4679066 9.8906257 -26.7783062
in kB -58.4182762 -50.8514958 -71.4105301 1.1070380 3.1573221 -8.5482700
external PRESSURE = -60.2267674 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.169E+02 0.175E+02 0.260E+02 -.195E-11 0.568E-12 0.648E-12 0.170E+02 -.176E+02 -.259E+02 -.314E-02 -.543E-02 0.702E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68272 1.47985 17.06918 0.006223 0.011065 0.023862
4.48566 1.47409 6.59053 -0.005619 -0.003468 -0.011408
16.79078 4.72284 0.68933 -0.001499 0.008775 0.004263
5.30698 4.12078 5.05438 0.000590 -0.005039 -0.011521
1.69408 1.81298 9.00720 0.002250 0.013172 0.016113
4.79760 1.79618 13.45608 0.001441 0.003666 -0.013541
1.63104 4.66678 10.61040 0.001106 0.004486 -0.010772
4.60659 4.61614 11.99413 0.016760 -0.006930 0.013759
0.30475 7.88434 17.00650 -0.023222 0.003630 -0.000374
4.32436 7.12866 6.14979 -0.009914 0.001065 -0.006851
1.15724 10.23354 2.22844 -0.003967 0.003649 0.004286
4.18446 9.48811 3.76473 -0.007724 0.000801 -0.001418
1.47147 6.44256 7.93654 -0.005412 -0.008930 0.018429
4.93080 6.83795 14.42547 0.012463 -0.007403 -0.013977
5.05801 9.97884 13.86022 -0.006311 -0.006246 -0.009722
1.37615 13.25121 0.05320 0.012635 0.003743 0.010130
4.47141 13.77576 7.05315 -0.009976 0.020869 -0.013879
1.67705 15.88269 2.19478 0.002855 0.004013 -0.004022
4.10938 15.98342 4.65295 0.004683 -0.009388 0.008654
1.46745 14.59634 7.98038 -0.008289 0.005171 0.020619
4.40736 13.02587 14.78627 0.006762 -0.002078 0.000951
1.60140 16.18418 10.72463 0.008698 0.000005 -0.021817
4.62269 15.86394 12.37769 -0.006995 0.007409 0.008214
6.87172 2.10358 15.69815 -0.000938 -0.002243 0.010540
9.93597 1.59532 6.53984 0.006154 -0.003212 -0.015472
7.02143 5.23231 2.94289 0.001723 -0.009502 -0.008653
9.70086 4.05704 4.28013 -0.004588 0.003452 0.008778
7.23391 1.45411 8.43450 0.003413 -0.014520 0.010054
9.83156 2.03881 14.61849 -0.010275 0.004615 -0.001866
7.48570 4.33605 9.99472 0.002260 -0.008944 -0.014761
9.75574 4.37302 12.43968 0.004206 -0.010378 -0.003613
7.18882 6.99805 0.32831 -0.020907 0.009897 0.012271
9.93727 7.34872 5.65790 0.003899 -0.005382 -0.006236
6.95162 9.88621 2.01370 0.007245 -0.008815 0.001261
9.69363 10.17199 3.89225 -0.005108 -0.009109 0.000876
7.61317 6.85309 7.90387 0.000574 -0.012840 -0.000525
7.60238 11.17496 11.31571 -0.010794 0.001853 -0.004185
10.22094 11.37207 12.86680 0.003535 0.008480 -0.000477
7.15285 12.18996 16.60860 0.008356 0.000101 0.006941
10.19564 13.24447 6.58585 0.007415 0.006251 -0.004630
7.08450 15.96818 3.32995 0.003356 0.000163 -0.028278
9.94463 15.98303 4.70164 0.009336 -0.004907 -0.001768
7.43776 13.64364 8.62062 -0.003955 0.003700 0.004065
10.18036 13.78822 14.77304 -0.004269 0.000210 -0.028047
7.32399 16.13964 10.60301 0.006770 0.001763 -0.005112
9.54274 16.50477 13.01657 -0.006266 -0.007862 0.008809
12.27793 1.15054 16.72016 -0.002692 -0.001432 0.003534
15.88793 1.31223 7.52653 -0.013291 0.007664 -0.010468
14.00158 3.25485 1.49022 -0.001324 -0.002332 -0.004266
15.30903 2.98986 4.65519 -0.004362 -0.003269 -0.009319
12.84849 1.79688 8.96395 -0.001344 0.009173 0.016453
15.38271 0.14833 15.57618 0.001065 0.002017 -0.018150
12.96176 3.86293 11.43467 -0.019505 0.000023 -0.006102
15.82128 5.01713 12.27088 -0.000566 0.006249 0.003430
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15.67105 16.50829 0.64418 0.006920 0.004414 0.010580
14.21650 2.03663 12.57807 -0.006015 -0.003223 0.002005
13.38880 3.09169 13.75019 0.003490 -0.003002 0.007025
12.43768 1.91176 12.82507 0.014962 -0.001459 -0.003467
0.93867 7.54000 4.64636 -0.002367 -0.001095 -0.005367
1.39364 6.08091 3.73449 -0.013515 0.009150 0.003649
16.85753 6.82367 3.48773 0.011596 -0.000314 0.006767
14.50229 9.90983 4.13107 -0.002402 -0.003190 0.003664
15.29373 8.36831 4.53559 -0.011863 -0.007215 -0.000731
14.54209 9.33978 5.81474 -0.009751 -0.004376 -0.001687
11.30539 14.37851 10.25397 -0.008011 -0.007920 0.003416
10.33873 12.91807 10.09541 -0.009383 0.005454 -0.000765
10.39095 13.76012 11.64055 -0.006412 0.000795 -0.007507
15.62381 13.91911 2.26675 0.000799 0.001861 -0.003787
15.97181 12.31067 2.93368 -0.008633 0.001934 0.001750
14.52085 12.55277 1.95206 0.005700 0.002413 -0.000422
13.35262 14.41622 12.71069 -0.006183 -0.001817 -0.000820
12.96733 16.12779 12.96587 -0.003651 0.001125 0.003536
11.73436 15.03107 12.34682 0.000288 -0.006977 0.008418
3.45139 11.65415 6.29790 0.016601 0.000529 -0.000321
5.22575 11.60121 6.11313 -0.010298 -0.001783 -0.000380
4.48405 11.45933 7.72858 0.000774 -0.011103 0.002587
9.13805 8.06271 9.42183 -0.006948 0.011175 0.012041
8.05363 9.19270 8.58065 0.004883 0.003713 0.003556
7.45446 8.22585 9.94947 0.009953 -0.001697 0.002919
13.29548 16.44374 4.03661 0.009938 -0.003766 -0.000037
14.17495 17.02632 2.61166 0.002852 0.003145 0.003949
12.91906 0.90390 3.38000 0.009669 0.006719 -0.000510
13.61402 3.95194 6.20417 -0.006834 -0.000935 -0.002237
13.61248 4.75804 4.63545 -0.009721 -0.000748 -0.000384
12.82800 3.16702 4.80647 -0.002629 0.012642 0.008073
15.74340 6.68719 7.02402 -0.015031 -0.018094 -0.021564
10.94949 6.33481 8.14985 0.003475 -0.000982 -0.000425
0.67794 9.22332 8.95002 -0.010061 -0.004486 -0.009754
16.04039 11.86305 11.11077 0.016626 0.004056 -0.007929
10.07464 9.17563 13.40940 0.001382 -0.002861 0.000248
9.08960 6.43518 16.41316 0.017020 -0.005728 -0.001375
14.96087 6.91701 0.63878 0.024793 -0.018075 -0.005726
10.61325 7.71262 15.43577 -0.002282 -0.001759 -0.005267
11.99142 7.08542 14.47869 -0.004501 -0.004249 0.001680
10.83220 5.94866 15.20374 -0.007064 -0.003429 -0.007978
-----------------------------------------------------------------------------------
total drift: 0.053667 -0.033657 0.088345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9759841914 eV
energy without entropy= -2279.9996477272 energy(sigma->0) = -2279.98387204
d Force = 0.2735920E-02[ 0.145E-02, 0.402E-02] d Energy = 0.2746868E-02-0.109E-04
d Force = 0.6673723E+01[ 0.667E+01, 0.667E+01] d Ewald = 0.6673724E+01-0.310E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002747 1 .order -0.002736 -0.004020 -0.001452
(g-gl).g = 0.766E-02 g.g = 0.736E-02 gl.gl = 0.126E-01
g(Force) = 0.736E-02 g(Stress)= 0.000E+00 ortho = 0.328E-05
gamma = 0.60750
trial = 0.54624
opt step = 0.85523 (harmonic = 0.85523) maximal distance =0.00275648
next E = -2279.976384 (d E = -0.00315)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1997510E-03 (-0.1416587E-01)
number of electron 1204.0000424 magnetization
augmentation part 54.0505825 magnetization
free energy = -0.227997618430E+04 energy without entropy= -0.227999987036E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2813415E-03 (-0.3387034E-03)
number of electron 1204.0000424 magnetization
augmentation part 54.0513383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
0.9022
free energy = -0.227997646564E+04 energy without entropy= -0.228000015979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3615154E-04 (-0.7908955E-05)
number of electron 1204.0000424 magnetization
augmentation part 54.0513402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
1.0171 1.8860
free energy = -0.227997642949E+04 energy without entropy= -0.228000012221E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1020402E-04 (-0.9185927E-05)
number of electron 1204.0000424 magnetization
augmentation part 54.0511047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
1.8994 0.9416 0.8003
free energy = -0.227997641929E+04 energy without entropy= -0.228000011251E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.7401541E-06 (-0.1562552E-05)
number of electron 1204.0000424 magnetization
augmentation part 54.0511047 magnetization
free energy = -0.227997641855E+04 energy without entropy= -0.228000011370E+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 -89.4669 2 -89.9312 3 -90.2872 4 -88.6379 5 -89.5977
6 -88.8639 7 -89.9701 8 -89.2158 9 -89.2305 10 -88.7949
11 -89.0173 12 -88.8196 13 -89.3804 14 -88.6910 15 -88.5553
16 -89.8220 17 -89.8695 18 -90.1010 19 -90.9710 20 -89.5597
21 -88.6186 22 -89.4362 23 -88.9632 24 -88.1574 25 -90.0813
26 -89.0243 27 -89.2650 28 -90.0206 29 -89.0620 30 -89.1304
31 -87.6296 32 -89.1115 33 -89.3000 34 -89.1197 35 -89.9687
36 -88.8014 37 -88.5118 38 -89.2572 39 -87.9324 40 -90.6146
41 -91.3277 42 -90.9224 43 -90.0731 44 -88.9608 45 -89.8224
46 -89.1550 47 -90.0721 48 -88.5075 49 -90.4503 50 -89.1124
51 -88.8404 52 -89.2730 53 -88.5115 54 -89.3207 55 -89.4320
56 -89.2451 57 -89.2070 58 -88.9411 59 -89.0100 60 -89.3676
61 -89.4383 62 -89.4324 63 -89.6679 64 -89.7468 65 -88.0525
66 -90.3753 67 -90.1631 68 -89.2628 69 -89.7814 70 -54.0124
71 -54.2311 72 -52.8080 73 -53.3790 74 -52.8211 75 -53.2937
76 -53.0419 77 -53.0326 78 -54.7252 79 -52.6972 80 -52.9313
81 -53.3395 82 -53.1997 83 -52.8743 84 -52.7903 85 -53.0495
86 -53.1708 87 -52.2044 88 -52.4330 89 -53.6382 90 -53.0492
91 -52.7675 92 -53.3531 93 -51.8508 94 -53.3499 95 -54.1659
96 -52.8239 97 -53.3784 98 -53.0728 99 -53.3360 100 -53.2263
101 -54.3574 102 -53.1182 103 -53.0610 104 -53.1177 105 -53.3351
106 -53.3174 107 -52.5420 108 -52.8502 109 -52.6921 110 -52.5062
111 -53.1084 112 -52.3949 113 -51.5551 114 -54.5047 115 -52.8048
116 -53.7042 117 -53.1503 118 -52.6229 119 -53.3312 120 -52.8441
121 -52.7635 122 -53.1314 123 -52.6258 124 -53.0937 125 -52.6072
126 -53.5786 127 -53.3572 128 -54.0343 129 -75.2763 130 -75.0114
131 -75.2743 132 -75.4041 133 -75.0336 134 -75.3506 135 -74.8833
136 -75.2094 137 -75.6806 138 -76.4928 139 -75.1531 140 -74.9052
141 -75.5437 142 -75.5319 143 -74.5942 144 -75.6607 145 -75.9396
146 -75.6261 147 -75.9484 148 -77.2455 149 -76.0674 150 -75.5224
151 -75.4996 152 -75.2978 153 -75.0966 154 -75.1823 155 -75.5342
156 -75.5163 157 -75.2543 158 -75.6125 159 -75.5498 160 -75.4072
161 -74.3544 162 -75.1379 163 -71.5038 164 -74.4044 165 -74.9581
166 -74.9660 167 -75.3064 168 -74.8173 169 -75.3762 170 -74.9869
171 -75.2223 172 -74.8670 173 -75.2403 174 -74.9008 175 -75.1264
176 -75.1044 177 -74.6423 178 -73.4991 179 -76.0367 180 -75.9851
181 -76.0835 182 -77.2363 183 -75.6343 184 -75.5188 185 -75.1612
186 -75.3774 187 -75.0581 188 -75.3504 189 -74.1535 190 -75.8090
191 -76.4680 192 -75.6939 193 -74.8541 194 -75.4826 195 -75.0042
196 -75.3702 197 -75.4463 198 -75.3898 199 -75.4661 200 -75.3340
201 -75.2428 202 -75.0963 203 -75.4579 204 -75.3835 205 -75.4098
206 -75.3357 207 -75.1460 208 -75.6065 209 -75.5857 210 -75.3594
211 -75.3989 212 -75.4867 213 -75.3444 214 -75.3108 215 -75.5183
216 -75.1458 217 -36.7603 218 -35.8033 219 -35.1254 220 -36.9562
221 -35.7496 222 -37.0567 223 -35.1279 224 -35.0270 225 -35.4372
226 -34.8956 227 -33.9438 228 -35.2656 229 -37.6330 230 -35.2029
231 -35.4054 232 -35.3936 233 -36.6305 234 -36.6179 235 -35.5880
236 -35.9801 237 -35.3879 238 -37.6356 239 -37.9644 240 -36.8971
241 -37.1525 242 -36.6969 243 -37.0547 244 -36.9956 245 -37.0063
246 -36.5493 247 -36.7757 248 -37.1994 249 -37.0612 250 -36.5405
251 -36.8639 252 -36.8932 253 -37.0630 254 -36.1614 255 -36.1042
256 -36.8535 257 -36.9834 258 -36.4283 259 -37.1159 260 -36.0643
261 -37.3117 262 -38.0458 263 -36.8337 264 -37.2261 265 -36.9574
266 -37.0920 267 -37.1294 268 -36.9864 269 -36.8156 270 -37.1877
271 -37.2756 272 -36.9324 273 -37.7074 274 -37.9250 275 -36.9446
276 -37.1623 277 -36.8076 278 -37.2015 279 -36.9275 280 -37.0297
281 -36.4723 282 -36.5839 283 -37.2196 284 -37.0515 285 -36.7204
286 -36.7786 287 -36.8015 288 -37.0810 289 -36.1395 290 -36.5850
291 -36.8704 292 -36.9798 293 -36.3340 294 -37.0400 295 -36.0889
296 -37.3744 297 -38.1982 298 -36.8766 299 -37.0978 300 -36.8959
301 -37.1003 302 -37.2416 303 -36.9919 304 -36.9755 305 -37.1456
306 -37.3857 307 -37.1427 308 -36.5483 309 -36.5244 310 -36.6373
311 -36.7544 312 -36.6975 313 -36.7784 314 -36.5786 315 -36.5950
316 -36.6376 317 -36.3030 318 -36.1690 319 -36.4884 320 -37.0385
321 -36.9390 322 -37.1238 323 -36.3152 324 -36.4187 325 -36.3893
326 -35.5193 327 -35.5039 328 -35.4910 329 -37.6588 330 -38.0392
331 -38.0048 332 -36.8339 333 -36.6872 334 -36.8048 335 -37.5352
336 -37.4128 337 -37.1517 338 -37.1093 339 -37.1055 340 -37.2766
341 -36.4663 342 -36.5541 343 -36.4260 344 -37.1396 345 -37.1902
346 -37.2246 347 -36.6322 348 -36.6546 349 -36.6077 350 -36.6681
351 -36.5755 352 -36.5176 353 -36.9819 354 -36.9218 355 -36.8969
356 -36.5126 357 -36.6120 358 -36.4806 359 -36.8219 360 -36.8413
361 -36.9815 362 -36.4126 363 -36.5055 364 -36.4877 365 -37.3827
366 -37.5878 367 -37.5118 368 -37.1093 369 -37.1772 370 -37.2927
371 -39.1559 372 -36.6785 373 -36.9824 374 -39.7301 375 -39.5492
376 -38.9264 377 -39.7215 378 -36.3107 379 -36.4701 380 -36.1724
E-fermi : 0.8187 XC(G=0): -7.2188 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6432 2.00000
2 -21.1988 2.00000
3 -20.6412 2.00000
4 -20.4977 2.00000
5 -20.4870 2.00000
6 -20.3893 2.00000
7 -20.3271 2.00000
8 -20.2451 2.00000
9 -20.2273 2.00000
10 -20.1980 2.00000
11 -20.1753 2.00000
12 -20.1475 2.00000
13 -20.1300 2.00000
14 -20.0871 2.00000
15 -20.0860 2.00000
16 -20.0649 2.00000
17 -20.0090 2.00000
18 -19.9102 2.00000
19 -19.8600 2.00000
20 -19.8170 2.00000
21 -19.7881 2.00000
22 -19.7608 2.00000
23 -19.7264 2.00000
24 -19.7009 2.00000
25 -19.6831 2.00000
26 -19.6621 2.00000
27 -19.6430 2.00000
28 -19.6273 2.00000
29 -19.6118 2.00000
30 -19.6017 2.00000
31 -19.5683 2.00000
32 -19.5452 2.00000
33 -19.4960 2.00000
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35 -19.4561 2.00000
36 -19.4302 2.00000
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38 -19.3851 2.00000
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56 -19.0333 2.00000
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94 -12.8308 2.00000
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99 -12.6048 2.00000
100 -12.5423 2.00000
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102 -12.4674 2.00000
103 -12.4452 2.00000
104 -12.4057 2.00000
105 -12.3844 2.00000
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107 -12.3241 2.00000
108 -12.2948 2.00000
109 -12.2714 2.00000
110 -12.2509 2.00000
111 -12.2099 2.00000
112 -12.2035 2.00000
113 -12.1765 2.00000
114 -12.1244 2.00000
115 -12.1194 2.00000
116 -12.0891 2.00000
117 -12.0842 2.00000
118 -12.0458 2.00000
119 -12.0275 2.00000
120 -11.9788 2.00000
121 -11.9618 2.00000
122 -11.9258 2.00000
123 -11.8966 2.00000
124 -11.8914 2.00000
125 -11.8680 2.00000
126 -11.8460 2.00000
127 -11.8224 2.00000
128 -11.8134 2.00000
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130 -11.7689 2.00000
131 -11.7365 2.00000
132 -11.7082 2.00000
133 -11.6984 2.00000
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135 -11.5995 2.00000
136 -11.5809 2.00000
137 -11.5713 2.00000
138 -11.5559 2.00000
139 -11.5039 2.00000
140 -11.4921 2.00000
141 -11.4255 2.00000
142 -11.3898 2.00000
143 -11.3718 2.00000
144 -11.2989 2.00000
145 -11.1459 2.00000
146 -11.0287 2.00000
147 -11.0252 2.00000
148 -10.6110 2.00000
149 -10.4570 2.00000
150 -10.3599 2.00000
151 -10.1254 2.00000
152 -10.0768 2.00000
153 -10.0385 2.00000
154 -9.8585 2.00000
155 -9.8117 2.00000
156 -9.7970 2.00000
157 -9.7583 2.00000
158 -9.6259 2.00000
159 -9.5761 2.00000
160 -9.4640 2.00000
161 -9.4506 2.00000
162 -9.3739 2.00000
163 -9.3516 2.00000
164 -9.3091 2.00000
165 -9.2746 2.00000
166 -9.1706 2.00000
167 -9.1537 2.00000
168 -9.1355 2.00000
169 -9.0521 2.00000
170 -8.9591 2.00000
171 -8.9470 2.00000
172 -8.8950 2.00000
173 -8.8551 2.00000
174 -8.8084 2.00000
175 -8.7757 2.00000
176 -8.7052 2.00000
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180 -8.4189 2.00000
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184 -8.1926 2.00000
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215 -7.0680 2.00000
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218 -6.9629 2.00000
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238 -6.2748 2.00000
239 -6.2030 2.00000
240 -6.1453 2.00000
241 -6.1362 2.00000
242 -6.1070 2.00000
243 -6.0782 2.00000
244 -6.0474 2.00000
245 -6.0240 2.00000
246 -6.0127 2.00000
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250 -5.8876 2.00000
251 -5.8669 2.00000
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261 -5.6703 2.00000
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266 -5.5587 2.00000
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275 -5.4184 2.00000
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309 -4.9576 2.00000
310 -4.9377 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5203.60165 -8402.50147 -4987.90104 647.22246 -1726.92232 941.70704
Hartree 13028.37042 10401.45713 12470.99952 414.69790 -1732.04114 452.06051
E(xc) -4968.39198 -4969.88530 -4967.00005 1.45125 0.60084 1.37462
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n-local -577.04411 -579.62283 -539.07938 -12.24975 -3.66872 6.82687
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Kinetic 19052.95274 19123.43132 18900.96138 -20.24712 -37.57494 -105.41829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -183.4335269 -159.3397613 -223.7001804 3.4504310 9.8437633 -26.7901134
in kB -58.5563294 -50.8650283 -71.4103995 1.1014593 3.1423625 -8.5520391
external PRESSURE = -60.2772524 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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-.283E+02 0.486E+02 0.639E+02 0.309E+02 -.527E+02 -.707E+02 -.253E+01 0.410E+01 0.674E+01 0.181E-03 0.197E-03 0.140E-03
-.568E+02 0.483E+02 0.107E+02 0.630E+02 -.528E+02 -.133E+02 -.620E+01 0.447E+01 0.261E+01 0.124E-03 -.776E-04 -.187E-03
0.369E+02 -.319E+02 0.125E+02 -.408E+02 0.360E+02 -.121E+02 0.387E+01 -.416E+01 -.375E+00 0.392E-03 -.292E-03 0.121E-03
-.207E+02 -.286E+01 0.601E+02 0.239E+02 0.375E+01 -.645E+02 -.312E+01 -.901E+00 0.446E+01 -.157E-03 -.264E-04 0.389E-03
0.185E+02 0.428E+02 0.103E+02 -.214E+02 -.478E+02 -.113E+02 0.282E+01 0.497E+01 0.105E+01 0.304E-03 0.357E-03 0.169E-03
-----------------------------------------------------------------------------------------------
-.169E+02 0.175E+02 0.259E+02 0.671E-12 -.140E-11 -.702E-12 0.169E+02 -.176E+02 -.258E+02 -.249E-02 -.577E-02 0.441E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68290 1.48002 17.06904 0.001759 0.009423 0.031754
4.48552 1.47400 6.59027 -0.007598 -0.003039 -0.007761
16.79088 4.72277 0.68931 -0.003403 0.010278 0.010347
5.30688 4.12068 5.05422 0.000048 -0.005528 -0.009395
1.69416 1.81303 9.00730 -0.000146 0.019082 0.014514
4.79773 1.79600 13.45613 -0.004275 0.013649 -0.018024
1.63105 4.66707 10.61058 0.005850 0.003883 -0.011559
4.60669 4.61626 11.99409 0.021132 -0.013248 0.018929
0.30507 7.88442 17.00646 -0.027513 0.001339 0.003696
4.32393 7.12858 6.14999 -0.003930 0.004172 -0.013502
1.15708 10.23362 2.22840 -0.002151 0.003585 0.001563
4.18445 9.48825 3.76462 -0.015399 -0.002009 0.004836
1.47103 6.44255 7.93644 0.001821 -0.008408 0.028100
4.93058 6.83808 14.42571 0.018770 -0.013592 -0.023533
5.05740 9.97893 13.86030 0.001861 -0.011644 -0.015825
1.37620 13.25127 0.05311 0.015587 0.004571 0.017933
4.47140 13.77562 7.05332 -0.009361 0.029971 -0.020651
1.67640 15.88276 2.19488 0.007867 0.002258 -0.004662
4.10920 15.98337 4.65274 0.007718 -0.011906 0.007127
1.46746 14.59647 7.98047 -0.011005 0.003311 0.024217
4.40725 13.02593 14.78639 0.012482 -0.003898 0.001108
1.60146 16.18418 10.72478 0.009297 0.001748 -0.028736
4.62267 15.86367 12.37753 -0.008112 0.017020 0.014253
6.87168 2.10381 15.69841 -0.007876 -0.006955 0.004119
9.93625 1.59524 6.53990 0.003601 0.001074 -0.019636
7.02118 5.23246 2.94259 0.002577 -0.024363 -0.004700
9.70113 4.05694 4.27960 -0.009215 0.006467 0.017437
7.23387 1.45379 8.43443 0.003813 -0.008575 0.013869
9.83144 2.03908 14.61861 -0.012251 0.000807 -0.004258
7.48567 4.33593 9.99470 0.006462 -0.006528 -0.017191
9.75566 4.37326 12.43981 0.005310 -0.018128 -0.007209
7.18890 6.99826 0.32841 -0.004163 0.005934 0.005325
9.93779 7.34897 5.65809 -0.004729 -0.012755 -0.011122
6.95153 9.88635 2.01386 0.007031 -0.009983 -0.000991
9.69370 10.17205 3.89199 -0.006667 -0.007259 0.011090
7.61361 6.85330 7.90415 -0.005469 -0.023126 -0.006498
7.60265 11.17501 11.31576 -0.015411 0.004494 -0.005906
10.22095 11.37205 12.86698 0.003170 0.015232 -0.005514
7.15267 12.18969 16.60847 0.017401 0.010519 0.016624
10.19595 13.24437 6.58596 0.005675 0.005725 -0.008322
7.08491 15.96831 3.33024 -0.038772 0.000278 -0.064946
9.94430 15.98295 4.70150 0.014578 -0.006305 0.001717
7.43795 13.64386 8.62045 -0.005514 -0.000758 0.009975
10.18064 13.78829 14.77276 -0.010092 -0.001875 -0.026361
7.32419 16.13963 10.60300 0.006530 -0.001843 0.004195
9.54305 16.50515 13.01675 -0.009333 -0.018810 0.001115
12.27779 1.15053 16.72016 -0.001731 -0.000964 0.007725
15.88783 1.31192 7.52651 -0.011222 0.018959 -0.015957
14.00151 3.25499 1.49013 0.005961 -0.001271 0.000866
15.30906 2.98988 4.65531 -0.007216 -0.005991 -0.016662
12.84847 1.79695 8.96402 -0.002599 0.009371 0.020352
15.38274 0.14833 15.57644 0.001432 0.002564 -0.027651
12.96176 3.86284 11.43490 -0.027139 0.002940 -0.015459
15.82120 5.01690 12.27060 -0.001799 0.013512 0.010507
13.19784 8.02136 16.96766 -0.004969 0.014004 0.019553
16.91175 5.51835 5.57904 0.002999 -0.005833 0.006099
12.07809 10.55718 1.53931 0.001329 -0.003798 -0.016470
16.71696 10.30592 5.16388 0.005490 0.022717 0.007328
15.21788 8.16954 14.39292 0.006369 0.004965 -0.017490
12.30096 12.14013 11.09708 -0.014332 0.002205 -0.005519
14.85980 11.26706 12.94140 0.001713 0.005522 0.002147
12.56541 13.57382 16.83334 -0.018477 -0.005042 0.017333
15.95836 13.07584 6.79755 0.016374 -0.011566 -0.018259
11.89359 16.26050 2.01706 -0.010826 -0.007266 -0.030844
14.28382 13.41804 4.30933 -0.007383 -0.011736 0.011854
13.11142 13.25568 8.49161 0.008828 0.000407 0.019032
15.58583 13.28080 15.27467 0.014014 0.004652 -0.012097
13.57174 15.77193 10.68100 -0.011599 -0.007665 -0.034051
16.10676 15.95027 12.73922 -0.009159 0.003403 0.028985
1.36429 0.56762 1.55445 0.003147 0.004981 -0.007793
0.90519 3.41595 0.01785 0.013408 -0.007480 0.008150
4.01264 5.42955 5.37778 -0.017723 0.006502 0.009804
3.21126 2.14667 7.87369 0.007558 0.000971 0.003703
5.79250 5.02254 10.58401 -0.006109 0.002353 -0.000436
16.96123 9.11628 1.25660 -0.014449 0.006804 -0.002996
2.76845 9.21217 2.49711 0.000852 0.004790 0.003289
2.81664 7.56866 7.26859 -0.018069 -0.004343 -0.000578
17.05709 8.38985 9.18119 0.021445 -0.006281 0.017805
3.97127 11.55905 13.55735 -0.013724 0.003651 -0.000787
6.42050 10.12334 12.44233 -0.010788 -0.002732 0.008708
16.87337 8.50538 15.28061 0.012542 -0.012513 0.004363
1.44642 12.03111 1.55501 0.013260 0.002569 -0.007386
4.79653 14.81131 14.00256 0.015009 -0.008719 0.002807
3.13160 15.33131 11.36836 0.001179 -0.002050 -0.003554
3.03364 12.98109 16.24713 0.014917 0.007758 -0.003489
10.43981 5.76175 4.72011 0.019050 -0.002355 0.009672
11.46975 4.95982 11.73058 0.012014 -0.005907 0.008196
8.52844 2.92412 15.59958 0.004602 -0.007549 -0.004196
10.10947 11.46066 5.56779 0.015701 0.010581 -0.001971
5.79367 7.27453 7.40310 -0.007195 -0.004862 0.005129
6.47956 6.74933 15.63886 0.005608 0.009864 -0.001750
6.86370 12.26482 9.86501 -0.006451 0.015504 -0.002199
8.77821 12.88243 15.54941 0.001728 -0.001676 0.005090
15.77309 1.43761 5.61427 0.006852 -0.010956 0.001660
15.22344 2.54333 2.74025 0.015232 0.009413 0.000510
14.60329 2.32416 8.42598 0.007323 -0.006464 0.002311
11.60377 2.01520 7.42371 0.016330 -0.006780 -0.001678
12.64890 0.12797 9.91267 -0.008962 -0.006264 -0.000287
15.32998 6.33651 13.67564 -0.019337 0.004351 -0.010681
13.51325 0.36721 15.54586 -0.007520 -0.004672 0.011566
11.71136 6.99184 7.69466 0.006266 0.004453 0.007345
14.61407 9.39995 13.06095 -0.012355 -0.013848 0.003945
11.73355 11.93734 0.26433 -0.011754 0.008385 0.009322
15.52228 14.27414 5.45329 0.001437 0.002930 0.005026
12.58491 14.64670 1.28453 0.018476 0.014274 0.002944
16.32425 14.38443 13.83295 0.008547 0.001902 0.008421
6.78322 4.16631 6.15398 -0.014845 -0.006763 -0.013743
3.46174 2.11745 14.69265 0.017555 -0.002085 -0.006372
3.42018 6.39983 15.41872 0.012626 0.007364 -0.004735
4.70336 9.80212 15.72433 0.006122 0.012225 -0.009878
1.38431 15.81767 6.58265 0.019160 -0.003878 0.007215
7.06439 6.82628 3.85954 -0.000625 -0.000015 0.016788
7.62260 10.48144 15.87138 0.008074 0.008160 -0.002313
7.38643 15.84999 1.54727 -0.005102 0.009034 0.013358
15.49629 16.72385 8.07291 -0.005106 -0.006269 0.002714
13.01247 4.75157 1.85938 -0.000967 -0.012248 -0.005012
15.83762 16.00015 16.82889 -0.007299 -0.002602 -0.004714
13.29159 2.59984 12.76997 0.001440 -0.000904 -0.004276
0.56072 6.59146 4.23987 0.006085 0.014793 -0.006545
15.12137 9.39633 4.88128 0.009960 0.002447 0.005088
10.99999 13.47419 10.78105 -0.002714 -0.003758 -0.001613
15.16497 13.02067 2.70519 -0.004932 0.003131 0.001225
12.78957 15.26722 12.30148 0.053888 0.010516 0.003147
4.40467 11.95648 6.74877 0.002894 0.007278 0.002510
8.10779 8.20763 9.06587 0.005319 0.005610 0.000873
13.19765 17.02508 3.11012 -0.005188 -0.001395 0.000450
13.68640 3.77672 5.12463 0.006808 -0.006726 0.001071
11.35409 6.90219 15.36053 -0.005744 -0.007835 -0.002657
4.64608 2.62318 5.41338 0.007652 -0.003709 0.005219
5.74905 4.27139 3.44576 0.015960 0.015273 0.002579
0.36514 1.70441 8.04228 0.012590 -0.009161 0.007599
1.81434 0.52092 10.02909 0.002244 -0.003797 0.002984
4.75984 3.01466 12.35500 0.006890 0.009439 0.002897
1.52576 3.14361 9.99412 -0.004783 -0.006439 -0.001718
4.96893 5.61710 13.25898 0.003285 0.012306 0.016737
2.97720 4.81211 11.55688 -0.010081 0.004464 -0.000874
16.24972 1.39939 16.31386 0.006642 -0.004534 0.001650
16.73756 6.26387 0.10079 0.013624 -0.002281 0.003025
4.30839 8.26978 4.90622 0.001452 -0.004924 0.007963
5.60949 9.69281 2.97763 -0.008844 0.006441 0.002528
0.96272 5.35067 6.79740 -0.008346 0.019831 0.009750
1.87275 5.68870 9.33307 -0.006532 0.006212 -0.010426
4.77276 8.28993 13.59065 -0.009547 -0.001239 0.003931
0.09049 7.35150 8.20029 0.000300 -0.035633 -0.019224
4.27103 14.65806 5.61883 -0.001565 0.001975 0.000819
1.65623 14.75257 0.95473 -0.009800 -0.004052 -0.003140
4.06680 0.13735 5.64860 -0.005209 -0.006052 -0.004901
5.60160 16.06280 3.84871 -0.034382 0.004884 0.003548
3.00212 15.90967 3.38353 -0.016194 -0.003693 0.007415
3.08802 14.09761 7.96417 -0.001375 0.006981 -0.000803
0.24901 13.47170 7.70021 0.000544 0.002607 -0.010802
1.11798 15.18882 9.47499 0.001870 0.007829 -0.000940
4.55955 0.32341 12.77188 0.002675 -0.028410 -0.008990
5.90645 15.71981 11.31111 0.025614 -0.002731 -0.007846
16.94098 13.16216 16.34787 -0.004168 -0.004894 -0.000239
9.62513 2.88635 5.50348 0.004872 -0.006843 -0.007015
8.35661 4.28907 3.33773 -0.001787 0.010308 -0.003442
8.60767 1.34256 7.49444 0.011550 -0.000661 -0.004961
5.91344 1.23153 7.42632 -0.003742 -0.000815 -0.011066
7.21726 0.30554 9.61298 -0.005534 -0.001172 -0.005135
10.14196 2.86406 13.22896 -0.005795 0.009100 0.010762
7.18658 2.90276 9.17956 -0.001715 -0.001291 -0.005138
9.13272 5.38577 13.46812 -0.012615 -0.005701 0.005575
8.71125 4.10508 11.06168 -0.013185 0.004434 -0.006806
6.26415 1.79412 14.19222 -0.020245 0.003673 0.015487
6.83856 5.68125 1.34774 0.007887 0.012116 -0.012434
9.80086 8.69411 4.68079 0.004421 0.004637 0.001915
6.99949 8.42387 1.16897 0.012335 0.007370 0.001782
10.86895 10.34107 2.69786 0.021161 0.011014 0.002151
8.24586 10.10278 3.09602 0.011973 0.007780 0.001950
8.62211 6.97844 6.58362 0.019111 0.014122 -0.000038
7.84733 5.43895 8.76559 0.009848 -0.006773 0.011499
10.08992 10.05074 13.83062 -0.003801 0.001294 0.009871
10.82565 12.62487 13.72934 0.000269 0.009815 0.011050
11.28676 10.95174 11.65815 0.019543 0.014958 -0.000931
8.77528 11.88073 12.25882 0.001006 -0.008359 0.003169
8.81922 6.92421 0.05877 -0.023341 0.008630 0.043237
6.84144 11.19663 1.08363 -0.011655 0.004867 0.000086
10.24026 14.61516 5.57320 -0.007266 0.003201 -0.007274
10.15983 0.20746 5.57406 -0.006425 -0.007453 -0.002906
10.64187 16.02749 3.18557 -0.001485 0.004934 0.010716
8.27333 15.92811 4.37363 0.066050 0.001473 0.047352
8.79714 13.37231 7.58684 0.000701 -0.003792 0.000065
6.00215 14.03132 7.74477 -0.000549 -0.002549 -0.003102
9.74531 15.09369 13.83927 0.012496 0.004963 -0.011259
7.80514 14.92823 9.58473 0.002314 -0.005340 -0.001257
9.31249 0.52537 14.14921 0.011244 0.026449 0.012603
8.38104 16.37086 11.84421 0.008828 0.007497 0.000038
5.78026 12.66056 15.63520 -0.015974 -0.005515 -0.010436
11.58558 0.18629 0.75741 0.008442 0.000712 0.008671
13.17207 2.28490 0.49194 -0.010196 -0.020012 -0.010057
16.54156 4.08017 4.87023 -0.023258 -0.003205 0.004029
12.57182 3.03920 10.03835 0.000252 -0.006271 0.000937
0.21028 5.11439 11.38903 0.001646 0.005707 -0.000998
14.45859 4.73139 11.33964 -0.003272 -0.010407 0.001781
11.13133 1.80481 15.72874 0.000801 0.006231 0.001860
14.22156 7.45500 0.97989 -0.056166 0.028327 -0.005453
12.40090 9.25975 0.54308 0.012289 -0.014570 0.011841
16.36718 11.67889 6.02548 0.005629 -0.006868 -0.005176
0.42435 10.56155 3.71502 -0.005276 -0.014306 0.005098
15.52966 6.13497 6.23602 0.015877 0.019075 0.028530
11.17864 7.80149 6.64990 -0.000449 0.016153 -0.023850
15.21497 11.88295 14.44656 0.011573 0.000535 -0.003203
16.21325 11.55485 12.01537 -0.009533 -0.021606 0.048602
13.60658 12.05156 12.14928 0.003832 -0.006175 -0.013566
14.05816 8.35767 15.60070 0.006478 -0.002772 -0.003391
12.14656 6.83040 16.55740 -0.000557 0.001239 0.019002
14.52035 12.93935 7.66026 -0.005637 -0.001705 0.000219
11.68846 13.33924 7.50212 0.010264 -0.010227 0.003453
12.91571 11.98681 9.54882 -0.004288 0.008747 0.008391
13.46763 14.60756 9.42578 -0.001643 -0.005758 0.006128
15.81415 17.08576 13.95589 -0.000932 -0.000097 0.010719
0.49555 16.24239 11.96864 0.011426 0.008408 -0.005166
15.09800 16.00752 11.39607 -0.004791 -0.001655 0.009659
14.14459 13.51883 16.15709 0.007048 -0.007472 -0.004956
11.51195 14.19318 15.71009 0.001559 0.004657 0.001271
16.84464 4.80423 2.16889 -0.004887 0.000596 -0.011760
1.64459 0.97413 16.06998 0.005588 -0.006673 -0.000684
3.91865 10.74211 4.50018 -0.010355 -0.011989 -0.003390
0.22149 8.00304 10.18713 -0.007247 -0.000065 0.008533
1.76005 7.63137 17.04771 -0.002431 0.000957 0.018564
16.02641 8.76959 9.17028 -0.012007 0.012426 0.004783
6.96067 0.80472 16.44688 -0.002001 0.018158 -0.003332
5.90522 2.96898 16.45255 -0.009032 -0.016383 -0.010948
10.67943 3.42491 3.34454 0.014500 -0.004884 -0.000954
8.32566 10.11181 10.57978 0.016750 0.019400 0.001015
7.02207 13.36209 0.42454 0.006002 -0.015429 -0.012662
10.75565 16.86569 12.26751 0.002989 0.008459 0.016554
15.29979 4.12617 0.47037 0.017751 0.004115 0.002038
16.04713 3.80748 13.11663 0.001313 0.007452 -0.006130
0.61607 9.55123 6.01857 -0.005395 0.008144 -0.016564
13.29349 10.76357 2.36989 0.001993 -0.002710 -0.020564
12.10424 7.65726 8.47703 0.009879 0.003622 0.017178
12.54185 6.37152 7.31673 0.012344 -0.016829 0.002595
13.09646 14.30181 4.11914 0.005803 -0.014139 0.003591
0.54887 15.53521 3.10124 -0.023349 0.000708 -0.012155
13.74079 12.16548 4.91396 0.000715 0.026746 -0.010396
0.90878 1.01468 2.46005 0.003805 0.007146 -0.000481
1.87367 3.64397 0.50387 -0.005053 -0.002081 -0.013104
3.24513 4.96611 6.01959 -0.004539 0.004380 -0.008644
2.79055 3.00335 7.30826 0.002493 0.010071 0.007460
5.98033 6.10602 10.70440 -0.001676 0.003685 -0.007362
16.15400 9.78107 0.89956 -0.000066 -0.020807 0.002991
2.40715 8.17449 2.62243 -0.002257 -0.000631 -0.006228
2.23154 8.29703 6.67484 -0.004772 0.010319 0.006444
2.89719 11.35322 13.72061 0.008889 0.009979 -0.011871
5.78591 9.61286 11.68122 0.009028 -0.007048 0.003312
0.61613 8.18052 14.59781 -0.000023 0.012449 0.006192
0.85083 12.59060 2.29908 0.010079 0.001025 0.005273
5.87148 14.88847 14.26296 -0.027604 0.009580 0.007522
2.70291 14.46208 11.90206 -0.005085 -0.014129 -0.012153
3.09129 11.88176 16.39388 -0.002925 -0.007518 -0.004433
10.70525 6.10147 3.69813 0.014951 0.005045 -0.003601
11.26527 5.49164 10.78345 0.000270 0.001552 0.008269
8.42843 3.90829 15.09331 -0.002912 0.010600 0.006308
11.16107 11.12526 5.67638 -0.012700 -0.003949 0.000388
5.84608 8.37951 7.51147 -0.005181 0.001140 0.005163
6.79589 5.69433 15.49514 0.004557 -0.000087 -0.001509
6.40259 11.46361 9.25206 -0.006986 0.005072 -0.001506
9.36103 11.94921 15.66361 0.000592 -0.001746 -0.007228
16.74568 1.09225 5.21484 -0.026111 -0.001952 0.003354
15.14642 1.44921 2.67522 0.005121 0.011841 -0.003199
14.51070 3.35064 8.03392 0.000912 -0.000191 0.002540
12.29642 1.81252 6.58159 0.007745 0.004545 0.007403
11.90705 16.72599 9.30202 -0.010335 0.002590 0.005195
15.84756 5.83527 14.52006 -0.007699 -0.007219 0.010098
13.30191 0.90884 14.60786 -0.002247 -0.007538 0.004496
13.52171 9.21427 13.06547 0.026195 0.012102 -0.011985
11.53232 11.36079 16.49173 -0.004582 0.001620 0.007838
15.08256 15.18834 5.87317 0.009503 -0.006134 -0.007356
12.34794 13.89100 2.05440 0.005778 0.004859 0.001045
16.62037 13.56288 13.15327 0.007948 -0.004072 -0.005611
2.37200 1.03928 1.51442 -0.017344 -0.015761 0.011260
1.04993 3.64530 16.09493 0.009056 0.007488 -0.003532
3.50829 5.62320 4.41559 -0.004584 -0.003712 0.009387
3.92270 2.61556 8.58399 0.001816 0.008897 -0.013641
5.20297 4.94209 9.64980 -0.002050 0.008666 0.003419
16.48724 8.53316 2.06739 -0.001792 0.004947 -0.010200
3.26656 9.21499 1.50736 0.005187 -0.010534 0.004851
3.20277 8.15299 8.12349 -0.005890 0.007313 -0.003866
4.07010 11.91638 12.51862 -0.010023 -0.001992 0.003908
7.15043 9.32878 12.70034 -0.009138 0.002317 -0.009717
16.96343 9.60592 15.36022 0.010084 0.000290 -0.001383
2.49224 12.22494 1.87451 -0.017775 0.001682 0.003116
4.30323 15.47964 14.73874 0.000232 0.003856 0.002712
3.58068 14.90023 10.45525 -0.000704 -0.012968 0.003011
3.68531 13.35849 17.06403 0.002830 -0.008447 -0.003512
11.41774 5.51796 5.18021 -0.003379 0.005256 -0.015976
11.74334 5.74653 12.45633 0.006861 0.012141 -0.004554
8.87144 3.10054 16.63227 0.010843 0.011758 0.000666
9.57352 10.85896 6.32716 0.006429 -0.005091 -0.000323
5.26033 6.97313 8.32923 -0.003257 0.003936 0.002628
7.26984 7.30255 15.09315 0.000526 -0.010779 -0.002124
5.99739 12.82126 10.27905 0.003612 -0.007552 -0.006762
8.24350 12.69854 14.59055 0.000592 -0.003613 0.001742
15.04533 0.65174 5.33386 0.019379 0.010567 -0.007558
16.24121 2.77582 2.37902 -0.008011 -0.011876 0.008994
15.05610 2.46743 9.42783 0.009226 0.005366 -0.005936
11.54260 3.12269 7.43338 0.008505 0.008397 -0.004447
12.05172 0.48424 10.77603 -0.012663 0.000446 -0.001808
14.28176 5.97726 13.76685 0.005111 -0.001535 0.012406
13.14810 16.48887 15.35068 -0.009125 0.005886 -0.006073
14.96595 9.02201 12.08355 -0.013394 -0.005104 0.005661
10.75159 12.37876 0.53472 0.005995 -0.011963 -0.002332
16.40272 14.55945 4.85770 -0.014659 0.001666 0.005944
13.65929 14.84584 1.45863 -0.013163 -0.010637 0.005099
0.21961 14.69950 14.29108 -0.008121 -0.006729 -0.006879
6.46182 4.19576 7.20093 -0.000354 0.001999 -0.002358
7.35432 3.24139 6.01932 0.004781 -0.001288 0.003775
7.46622 5.00421 5.98842 0.002049 -0.000692 0.001403
3.56181 3.12904 15.11107 -0.003293 0.010330 0.000453
2.47134 2.02587 14.22518 -0.005569 0.001176 0.002708
3.52021 1.39948 15.52036 -0.001646 -0.004737 0.004350
3.33058 7.04933 16.29556 -0.008722 0.004528 0.002357
2.49413 6.45049 14.82858 -0.017415 -0.003069 -0.000082
3.54799 5.36867 15.78345 -0.011989 -0.011654 0.000492
5.14534 8.91279 16.18622 -0.007177 -0.009581 0.000030
4.90043 10.66094 16.36667 -0.009651 0.004873 0.002174
3.60897 9.63673 15.68243 -0.007374 -0.002868 0.007909
0.38652 16.21702 6.39310 0.002430 0.004837 -0.001738
2.06785 16.65726 6.75004 -0.013162 -0.005230 -0.000877
1.69730 15.29297 5.66692 -0.001655 -0.001108 0.004632
6.19970 7.42312 3.55496 0.006808 -0.001889 -0.004482
7.05123 6.73620 4.94806 -0.000025 -0.005393 -0.014171
7.95514 7.40530 3.58038 -0.010277 -0.008863 -0.006419
6.93801 9.68461 16.14978 0.012070 -0.008932 0.008868
7.73950 10.50697 14.78098 0.004266 -0.003971 -0.001193
8.60482 10.19577 16.27992 -0.000201 -0.002865 -0.002336
7.20317 14.79165 1.20867 0.008243 0.007458 -0.001547
6.69276 16.49921 0.99266 0.023305 -0.012536 0.007857
8.42692 16.11545 1.31868 -0.014866 -0.002764 -0.010473
16.11239 15.91716 7.67889 -0.012466 0.001607 -0.003465
15.60868 16.69418 9.16685 -0.008006 0.001162 -0.002502
14.44632 16.49468 7.83905 0.008520 -0.003715 0.004244
12.17733 4.41209 2.49492 -0.003264 0.009746 0.003782
13.57516 5.53366 2.38248 -0.005956 0.004066 0.003839
12.58639 5.17754 0.93796 -0.003411 0.003479 0.002752
16.89760 15.72475 16.79473 0.000282 -0.003792 0.005288
15.22515 15.09915 16.85318 0.015238 0.007521 -0.004769
15.67119 16.50824 0.64411 0.007955 0.004185 0.009184
14.21667 2.03660 12.57821 -0.005379 -0.004082 -0.000142
13.38889 3.09140 13.75004 0.003317 -0.002218 0.005992
12.43782 1.91172 12.82507 0.014802 -0.002014 -0.004924
0.93887 7.54001 4.64605 -0.005171 -0.004172 -0.003344
1.39365 6.08135 3.73457 -0.011398 0.004652 0.001735
16.85761 6.82369 3.48795 0.010057 -0.001036 0.005787
14.50200 9.90953 4.13137 -0.004922 0.001994 -0.002268
15.29335 8.36848 4.53568 -0.010535 -0.011931 -0.002147
14.54157 9.33961 5.81441 -0.011387 -0.003999 0.005512
11.30515 14.37838 10.25406 -0.007766 -0.010458 0.004324
10.33799 12.91837 10.09536 -0.005790 0.003552 -0.000087
10.39043 13.76023 11.64027 -0.004665 -0.000189 -0.006058
15.62396 13.91889 2.26675 -0.000100 0.003668 -0.003537
15.97184 12.31087 2.93356 -0.008003 -0.000844 0.004478
14.52086 12.55291 1.95218 0.004703 0.001441 -0.001354
13.35263 14.41630 12.71058 -0.008535 -0.000189 -0.002345
12.96728 16.12767 12.96583 -0.004960 -0.002422 -0.000028
11.73468 15.03106 12.34724 -0.026345 -0.013230 0.007104
3.45147 11.65407 6.29793 0.013917 0.000887 -0.002869
5.22583 11.60107 6.11314 -0.010599 -0.000090 -0.001632
4.48406 11.45920 7.72830 0.000631 -0.009005 0.000620
9.13828 8.06313 9.42218 -0.003750 0.008854 0.013455
8.05372 9.19254 8.58090 0.005224 0.000721 0.004065
7.45450 8.22590 9.94944 0.010460 -0.003338 0.003792
13.29583 16.44389 4.03626 0.009537 -0.006929 0.003656
14.17523 17.02644 2.61201 0.013224 0.002967 -0.004073
12.91932 0.90361 3.37992 0.009181 0.011690 0.000253
13.61373 3.95194 6.20391 -0.005495 -0.001290 0.000019
13.61201 4.75783 4.63563 -0.007815 0.002264 -0.003060
12.82735 3.16754 4.80680 -0.005237 0.006199 0.004614
15.74303 6.68723 7.02419 -0.016811 -0.029472 -0.037275
10.94964 6.33534 8.14943 -0.004507 -0.011158 0.006776
0.67781 9.22272 8.94991 -0.008568 0.001390 -0.012142
16.04086 11.86298 11.11118 0.012228 0.013096 -0.034458
10.07469 9.17572 13.40955 0.001256 -0.009139 -0.003296
9.09008 6.43519 16.41341 0.023545 -0.020678 -0.025083
14.96101 6.91678 0.63914 0.032828 -0.023546 -0.011567
10.61311 7.71216 15.43544 -0.007419 0.006373 -0.003196
11.99130 7.08520 14.47920 -0.000123 -0.002773 -0.006409
10.83173 5.94885 15.20335 -0.005939 -0.007124 -0.005737
-----------------------------------------------------------------------------------
total drift: 0.055083 -0.031177 0.080711
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9764185466 eV
energy without entropy= -2280.0001137027 energy(sigma->0) = -2279.98431693
d Force = 0.4177821E-03[ 0.141E-04, 0.822E-03] d Energy = 0.4343552E-03-0.166E-04
d Force = 0.3774039E+01[ 0.377E+01, 0.377E+01] d Ewald = 0.3774040E+01-0.555E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1307504E-02 (-0.5289261E-01)
number of electron 1204.0000421 magnetization
augmentation part 54.0498577 magnetization
free energy = -0.227997772679E+04 energy without entropy= -0.228000141393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1062720E-02 (-0.1282407E-02)
number of electron 1204.0000421 magnetization
augmentation part 54.0506565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
0.8749
free energy = -0.227997878951E+04 energy without entropy= -0.228000248749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1207216E-03 (-0.3126157E-04)
number of electron 1204.0000421 magnetization
augmentation part 54.0508413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
1.0436 1.7592
free energy = -0.227997866879E+04 energy without entropy= -0.228000236218E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4045758E-04 (-0.3101565E-04)
number of electron 1204.0000421 magnetization
augmentation part 54.0502663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
1.9316 0.9170 0.8468
free energy = -0.227997862833E+04 energy without entropy= -0.228000231532E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.8702773E-06 (-0.6228445E-05)
number of electron 1204.0000421 magnetization
augmentation part 54.0502663 magnetization
free energy = -0.227997862746E+04 energy without entropy= -0.228000231587E+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 -89.4665 2 -89.9312 3 -90.2894 4 -88.6408 5 -89.5971
6 -88.8678 7 -89.9725 8 -89.2194 9 -89.2318 10 -88.7949
11 -89.0186 12 -88.8197 13 -89.3767 14 -88.6914 15 -88.5553
16 -89.8217 17 -89.8701 18 -90.1001 19 -90.9726 20 -89.5603
21 -88.6182 22 -89.4353 23 -88.9648 24 -88.1592 25 -90.0812
26 -89.0255 27 -89.2687 28 -90.0223 29 -89.0605 30 -89.1309
31 -87.6328 32 -89.1119 33 -89.2994 34 -89.1223 35 -89.9677
36 -88.8043 37 -88.5138 38 -89.2577 39 -87.9348 40 -90.6118
41 -91.3378 42 -90.9158 43 -90.0723 44 -88.9611 45 -89.8235
46 -89.1574 47 -90.0716 48 -88.5076 49 -90.4520 50 -89.1125
51 -88.8407 52 -89.2722 53 -88.5123 54 -89.3209 55 -89.4284
56 -89.2451 57 -89.2075 58 -88.9408 59 -89.0102 60 -89.3668
61 -89.4362 62 -89.4317 63 -89.6693 64 -89.7455 65 -88.0506
66 -90.3733 67 -90.1611 68 -89.2625 69 -89.7809 70 -54.0115
71 -54.2330 72 -52.8082 73 -53.3781 74 -52.8222 75 -53.2938
76 -53.0426 77 -53.0307 78 -54.7246 79 -52.6965 80 -52.9327
81 -53.3409 82 -53.2002 83 -52.8744 84 -52.7915 85 -53.0492
86 -53.1723 87 -52.2081 88 -52.4346 89 -53.6343 90 -53.0503
91 -52.7683 92 -53.3531 93 -51.8499 94 -53.3488 95 -54.1658
96 -52.8248 97 -53.3774 98 -53.0734 99 -53.3355 100 -53.2256
101 -54.3583 102 -53.1165 103 -53.0607 104 -53.1162 105 -53.3333
106 -53.3155 107 -52.5431 108 -52.8508 109 -52.6929 110 -52.5065
111 -53.1053 112 -52.3930 113 -51.5561 114 -54.5096 115 -52.8022
116 -53.7052 117 -53.1468 118 -52.6220 119 -53.3295 120 -52.8442
121 -52.7630 122 -53.1297 123 -52.6248 124 -53.0921 125 -52.6069
126 -53.5769 127 -53.3563 128 -54.0348 129 -75.2781 130 -75.0162
131 -75.2706 132 -75.4032 133 -75.0401 134 -75.3528 135 -74.8860
136 -75.2092 137 -75.6776 138 -76.4964 139 -75.1521 140 -74.9066
141 -75.5426 142 -75.5357 143 -74.5944 144 -75.6575 145 -75.9433
146 -75.6262 147 -75.9490 148 -77.2508 149 -76.0662 150 -75.5220
151 -75.5008 152 -75.3021 153 -75.1006 154 -75.1807 155 -75.5316
156 -75.5171 157 -75.2572 158 -75.6105 159 -75.5468 160 -75.4116
161 -74.3556 162 -75.1390 163 -71.5039 164 -74.4048 165 -74.9600
166 -74.9677 167 -75.3065 168 -74.8218 169 -75.3742 170 -74.9908
171 -75.2225 172 -74.8686 173 -75.2403 174 -74.9052 175 -75.1285
176 -75.1053 177 -74.6395 178 -73.4992 179 -76.0325 180 -75.9801
181 -76.0789 182 -77.2320 183 -75.6306 184 -75.5168 185 -75.1669
186 -75.3776 187 -75.0593 188 -75.3526 189 -74.1551 190 -75.8094
191 -76.4677 192 -75.6957 193 -74.8581 194 -75.4826 195 -75.0033
196 -75.3672 197 -75.4461 198 -75.3922 199 -75.4705 200 -75.3341
201 -75.2413 202 -75.0956 203 -75.4565 204 -75.3835 205 -75.4078
206 -75.3333 207 -75.1456 208 -75.6032 209 -75.5828 210 -75.3591
211 -75.4005 212 -75.4894 213 -75.3384 214 -75.3058 215 -75.5140
216 -75.1433 217 -36.7624 218 -35.7991 219 -35.1268 220 -36.9606
221 -35.7459 222 -37.0554 223 -35.1325 224 -35.0303 225 -35.4354
226 -34.8969 227 -33.9493 228 -35.2633 229 -37.6353 230 -35.2047
231 -35.4054 232 -35.3911 233 -36.6324 234 -36.6205 235 -35.5873
236 -35.9765 237 -35.3904 238 -37.6326 239 -37.9679 240 -36.8980
241 -37.1484 242 -36.6955 243 -37.0567 244 -36.9945 245 -37.0035
246 -36.5520 247 -36.7748 248 -37.2011 249 -37.0578 250 -36.5439
251 -36.8619 252 -36.8910 253 -37.0600 254 -36.1634 255 -36.1031
256 -36.8511 257 -36.9803 258 -36.4245 259 -37.1110 260 -36.0624
261 -37.3142 262 -38.0435 263 -36.8326 264 -37.2251 265 -36.9560
266 -37.0843 267 -37.1279 268 -36.9899 269 -36.8134 270 -37.1879
271 -37.2707 272 -36.9258 273 -37.7094 274 -37.9222 275 -36.9438
276 -37.1604 277 -36.8080 278 -37.2013 279 -36.9268 280 -37.0258
281 -36.4698 282 -36.5834 283 -37.2176 284 -37.0530 285 -36.7159
286 -36.7782 287 -36.8031 288 -37.0837 289 -36.1422 290 -36.5847
291 -36.8623 292 -36.9780 293 -36.3334 294 -37.0394 295 -36.0863
296 -37.3744 297 -38.2012 298 -36.8776 299 -37.0937 300 -36.8929
301 -37.0987 302 -37.2398 303 -36.9878 304 -36.9763 305 -37.1474
306 -37.3872 307 -37.1416 308 -36.5480 309 -36.5248 310 -36.6370
311 -36.7532 312 -36.6980 313 -36.7772 314 -36.5774 315 -36.5947
316 -36.6356 317 -36.2988 318 -36.1673 319 -36.4865 320 -37.0356
321 -36.9398 322 -37.1203 323 -36.3165 324 -36.4208 325 -36.3916
326 -35.5163 327 -35.5016 328 -35.4930 329 -37.6644 330 -38.0500
331 -38.0135 332 -36.8338 333 -36.6842 334 -36.8071 335 -37.5360
336 -37.4122 337 -37.1517 338 -37.1077 339 -37.1055 340 -37.2699
341 -36.4677 342 -36.5509 343 -36.4276 344 -37.1427 345 -37.1951
346 -37.2287 347 -36.6316 348 -36.6530 349 -36.6071 350 -36.6684
351 -36.5749 352 -36.5184 353 -36.9798 354 -36.9221 355 -36.8968
356 -36.5155 357 -36.6135 358 -36.4704 359 -36.8227 360 -36.8410
361 -36.9768 362 -36.4149 363 -36.5043 364 -36.4876 365 -37.3809
366 -37.5874 367 -37.5098 368 -37.1090 369 -37.1755 370 -37.2936
371 -39.1752 372 -36.6815 373 -36.9863 374 -39.7122 375 -39.5474
376 -38.9076 377 -39.6941 378 -36.3126 379 -36.4723 380 -36.1747
E-fermi : 0.8195 XC(G=0): -7.2189 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6394 2.00000
2 -21.1973 2.00000
3 -20.6417 2.00000
4 -20.4970 2.00000
5 -20.4850 2.00000
6 -20.3880 2.00000
7 -20.3274 2.00000
8 -20.2482 2.00000
9 -20.2287 2.00000
10 -20.1950 2.00000
11 -20.1762 2.00000
12 -20.1484 2.00000
13 -20.1280 2.00000
14 -20.0865 2.00000
15 -20.0845 2.00000
16 -20.0633 2.00000
17 -20.0088 2.00000
18 -19.9086 2.00000
19 -19.8599 2.00000
20 -19.8153 2.00000
21 -19.7878 2.00000
22 -19.7602 2.00000
23 -19.7258 2.00000
24 -19.7024 2.00000
25 -19.6834 2.00000
26 -19.6618 2.00000
27 -19.6379 2.00000
28 -19.6261 2.00000
29 -19.6072 2.00000
30 -19.6014 2.00000
31 -19.5678 2.00000
32 -19.5459 2.00000
33 -19.4986 2.00000
34 -19.4672 2.00000
35 -19.4550 2.00000
36 -19.4289 2.00000
37 -19.4055 2.00000
38 -19.3863 2.00000
39 -19.3338 2.00000
40 -19.3146 2.00000
41 -19.2911 2.00000
42 -19.2843 2.00000
43 -19.2666 2.00000
44 -19.2623 2.00000
45 -19.2166 2.00000
46 -19.2132 2.00000
47 -19.1793 2.00000
48 -19.1735 2.00000
49 -19.1696 2.00000
50 -19.1291 2.00000
51 -19.1161 2.00000
52 -19.1104 2.00000
53 -19.0931 2.00000
54 -19.0689 2.00000
55 -19.0564 2.00000
56 -19.0330 2.00000
57 -19.0200 2.00000
58 -19.0034 2.00000
59 -18.9953 2.00000
60 -18.9779 2.00000
61 -18.9505 2.00000
62 -18.9311 2.00000
63 -18.9304 2.00000
64 -18.9287 2.00000
65 -18.8943 2.00000
66 -18.8472 2.00000
67 -18.8430 2.00000
68 -18.8381 2.00000
69 -18.8331 2.00000
70 -18.7938 2.00000
71 -18.7692 2.00000
72 -18.7561 2.00000
73 -18.7505 2.00000
74 -18.7153 2.00000
75 -18.6843 2.00000
76 -18.6459 2.00000
77 -18.6205 2.00000
78 -18.6122 2.00000
79 -18.5996 2.00000
80 -18.5576 2.00000
81 -18.4687 2.00000
82 -18.3449 2.00000
83 -18.3102 2.00000
84 -18.2791 2.00000
85 -18.0439 2.00000
86 -17.9508 2.00000
87 -17.1569 2.00000
88 -15.1183 2.00000
89 -13.5991 2.00000
90 -13.5358 2.00000
91 -13.2170 2.00000
92 -13.0316 2.00000
93 -12.9320 2.00000
94 -12.8301 2.00000
95 -12.7519 2.00000
96 -12.7217 2.00000
97 -12.7158 2.00000
98 -12.6544 2.00000
99 -12.6046 2.00000
100 -12.5425 2.00000
101 -12.5081 2.00000
102 -12.4666 2.00000
103 -12.4468 2.00000
104 -12.4045 2.00000
105 -12.3825 2.00000
106 -12.3557 2.00000
107 -12.3230 2.00000
108 -12.2928 2.00000
109 -12.2697 2.00000
110 -12.2495 2.00000
111 -12.2087 2.00000
112 -12.2021 2.00000
113 -12.1754 2.00000
114 -12.1237 2.00000
115 -12.1184 2.00000
116 -12.0875 2.00000
117 -12.0834 2.00000
118 -12.0448 2.00000
119 -12.0268 2.00000
120 -11.9783 2.00000
121 -11.9612 2.00000
122 -11.9251 2.00000
123 -11.8962 2.00000
124 -11.8918 2.00000
125 -11.8658 2.00000
126 -11.8459 2.00000
127 -11.8219 2.00000
128 -11.8126 2.00000
129 -11.8065 2.00000
130 -11.7662 2.00000
131 -11.7372 2.00000
132 -11.7072 2.00000
133 -11.6982 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.119 26.679 0.002 0.011 -0.014 0.004 0.021 -0.026
26.679 37.234 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
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0.004 0.006 7.968 0.001 0.003 14.868 0.002 0.006
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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 1014.70409 1014.70409 1014.70409
Ewald -5206.24288 -8402.80658 -4989.18796 645.62869 -1725.79834 941.71985
Hartree 13026.66888 10399.66022 12470.41394 413.68381 -1730.82757 452.35624
E(xc) -4968.33366 -4969.85764 -4966.96788 1.45198 0.60306 1.37458
Local -22780.86300-17001.11735-22360.32535 -1025.43505 3509.37552 -1318.54888
n-local -577.24062 -579.44925 -539.07680 -12.32649 -3.69194 6.77510
augment 254.92023 256.40992 245.56133 0.64190 -2.28226 -5.08593
Kinetic 19052.19028 19123.32373 18901.20961 -20.14441 -37.66473 -105.42542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -184.1966793 -159.1328624 -223.6690221 3.5004170 9.7137398 -26.8344501
in kB -58.7999457 -50.7989813 -71.4004530 1.1174161 3.1008560 -8.5661925
external PRESSURE = -60.3331267 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.359E+02 0.969E+01 -.465E+02 -.388E+02 -.100E+02 0.511E+02 0.292E+01 0.311E+00 -.455E+01 0.211E-03 -.125E-03 0.276E-04
0.848E+01 -.404E+02 0.301E+02 -.701E+01 0.451E+02 -.328E+02 -.147E+01 -.466E+01 0.269E+01 -.884E-04 -.191E-04 0.416E-03
0.398E+02 0.333E+02 0.435E+02 -.431E+02 -.359E+02 -.468E+02 0.331E+01 0.259E+01 0.333E+01 0.188E-03 0.437E-04 0.740E-03
0.341E+02 -.168E+02 -.139E+02 -.373E+02 0.183E+02 0.183E+02 0.321E+01 -.149E+01 -.441E+01 -.754E-04 -.918E-04 0.494E-03
-.251E+02 -.358E+02 0.105E+02 0.273E+02 0.401E+02 -.127E+02 -.228E+01 -.435E+01 0.219E+01 0.591E-04 -.328E-03 0.228E-03
-.277E+02 0.263E+02 -.381E+01 0.317E+02 -.298E+02 0.491E+01 -.400E+01 0.356E+01 -.108E+01 0.782E-04 -.141E-03 0.138E-03
0.181E+02 0.288E+02 0.212E+02 -.213E+02 -.312E+02 -.250E+02 0.318E+01 0.238E+01 0.379E+01 0.232E-03 -.179E-03 0.209E-03
-.272E+02 0.290E+02 -.255E+02 0.299E+02 -.333E+02 0.276E+02 -.270E+01 0.426E+01 -.208E+01 -.481E-03 -.102E-03 0.113E-04
-.420E+01 -.431E+02 -.338E+02 0.498E+01 0.472E+02 0.370E+02 -.782E+00 -.414E+01 -.328E+01 -.362E-03 0.986E-05 0.466E-04
0.340E+02 -.344E+01 -.301E+01 -.397E+02 0.216E+01 0.331E+01 0.562E+01 0.128E+01 -.291E+00 -.492E-03 -.137E-03 0.192E-03
0.425E+02 0.300E+02 0.157E+02 -.473E+02 -.316E+02 -.180E+02 0.476E+01 0.157E+01 0.228E+01 -.269E-03 0.110E-03 -.152E-03
-.348E+02 0.280E+02 0.278E+02 0.389E+02 -.298E+02 -.310E+02 -.407E+01 0.182E+01 0.320E+01 -.353E-03 0.393E-04 -.325E-03
0.581E+01 0.473E+02 -.481E+02 -.546E+01 -.498E+02 0.528E+02 -.349E+00 0.247E+01 -.472E+01 -.355E-03 0.257E-04 0.489E-05
-.533E+02 -.856E+01 -.299E+02 0.584E+02 0.789E+01 0.317E+02 -.507E+01 0.673E+00 -.179E+01 0.102E-03 -.250E-03 0.212E-03
0.377E+01 -.533E+02 0.142E+02 -.397E+01 0.582E+02 -.165E+02 0.210E+00 -.485E+01 0.232E+01 0.156E-03 -.348E-03 0.402E-03
0.300E+02 -.139E+02 -.448E+02 -.331E+02 0.140E+02 0.492E+02 0.315E+01 -.124E+00 -.439E+01 0.279E-03 -.131E-03 0.229E-03
-.160E+02 0.203E+02 -.434E+02 0.165E+02 -.232E+02 0.480E+02 -.501E+00 0.290E+01 -.460E+01 0.268E-03 0.169E-03 -.638E-04
-.527E+02 0.303E+01 0.968E+01 0.575E+02 -.309E+01 -.121E+02 -.480E+01 0.682E-01 0.242E+01 -.227E-04 0.184E-03 0.119E-03
0.901E+01 -.455E+02 -.186E+02 -.104E+02 0.505E+02 0.200E+02 0.140E+01 -.500E+01 -.136E+01 0.787E-04 0.330E-03 -.114E-03
0.105E+02 -.223E+02 -.429E+02 -.108E+02 0.232E+02 0.483E+02 0.373E+00 -.953E+00 -.541E+01 -.118E-03 0.221E-03 -.881E-04
0.980E+01 -.532E+02 0.198E+02 -.102E+02 0.581E+02 -.222E+02 0.391E+00 -.491E+01 0.232E+01 -.148E-03 0.838E-04 -.636E-05
0.341E+02 0.184E+02 0.170E+02 -.384E+02 -.213E+02 -.185E+02 0.426E+01 0.291E+01 0.150E+01 0.209E-03 0.541E-03 0.423E-04
0.230E+02 -.577E+02 -.644E+02 -.215E+02 0.622E+02 0.708E+02 -.151E+01 -.447E+01 -.638E+01 -.341E-04 0.192E-03 0.164E-03
0.807E+01 0.236E+02 -.406E+02 -.119E+02 -.269E+02 0.430E+02 0.381E+01 0.333E+01 -.237E+01 0.303E-03 -.403E-04 0.178E-03
-.339E+02 -.596E+02 -.103E+02 0.373E+02 0.638E+02 0.909E+01 -.344E+01 -.427E+01 0.115E+01 -.179E-03 0.880E-04 0.705E-04
-.216E+02 -.235E+01 0.907E+02 0.204E+02 0.499E+01 -.984E+02 0.124E+01 -.265E+01 0.773E+01 0.263E-03 -.373E-03 0.552E-03
0.216E+01 0.102E+03 0.409E+02 -.230E+01 -.110E+03 -.442E+02 0.144E+00 0.759E+01 0.335E+01 0.781E-04 -.365E-03 -.153E-03
-.283E+02 0.484E+02 0.638E+02 0.308E+02 -.525E+02 -.704E+02 -.253E+01 0.407E+01 0.671E+01 0.505E-04 0.162E-03 -.238E-04
-.566E+02 0.482E+02 0.105E+02 0.626E+02 -.526E+02 -.130E+02 -.615E+01 0.443E+01 0.257E+01 0.781E-03 -.647E-03 -.246E-03
0.369E+02 -.319E+02 0.125E+02 -.408E+02 0.361E+02 -.122E+02 0.387E+01 -.416E+01 -.370E+00 0.159E-03 -.362E-04 0.129E-04
-.208E+02 -.286E+01 0.601E+02 0.239E+02 0.376E+01 -.646E+02 -.312E+01 -.902E+00 0.446E+01 -.345E-03 -.626E-05 -.264E-04
0.185E+02 0.427E+02 0.103E+02 -.214E+02 -.477E+02 -.114E+02 0.283E+01 0.497E+01 0.106E+01 0.107E-03 0.247E-03 -.418E-04
-----------------------------------------------------------------------------------------------
-.169E+02 0.174E+02 0.262E+02 0.956E-12 0.230E-11 -.909E-12 0.170E+02 -.175E+02 -.261E+02 -.770E-02 -.797E-02 -.121E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68323 1.48056 17.06973 -0.002324 -0.004544 0.014082
4.48509 1.47378 6.58964 -0.003174 -0.004594 0.004799
16.79095 4.72296 0.68957 0.003781 -0.002026 0.007567
5.30672 4.12036 5.05370 -0.013671 0.001846 0.000958
1.69428 1.81365 9.00788 -0.000671 0.005081 -0.001094
4.79781 1.79611 13.45568 -0.009107 -0.003316 -0.012962
1.63124 4.66763 10.61052 0.004575 -0.001937 -0.000583
4.60743 4.61605 11.99455 0.007797 0.006878 0.010936
0.30478 7.88458 17.00652 -0.010160 -0.000270 0.008847
4.32314 7.12857 6.14992 -0.000386 0.004719 -0.005644
1.15676 10.23385 2.22837 -0.002462 0.002743 -0.003046
4.18399 9.48842 3.76459 -0.015663 -0.009205 0.009561
1.47039 6.44230 7.93710 0.010398 0.006228 0.006147
4.93078 6.83791 14.42541 0.016183 -0.004199 -0.012137
5.05650 9.97874 13.85999 0.007118 -0.007545 -0.017802
1.37673 13.25149 0.05349 0.010115 0.003603 0.011225
4.47112 13.77627 7.05301 -0.000363 0.015688 -0.006939
1.67560 15.88293 2.19489 0.003116 -0.002656 0.002361
4.10915 15.98295 4.65263 -0.013873 -0.002586 -0.000605
1.46717 14.59676 7.98130 -0.003212 -0.002555 0.002245
4.40742 13.02592 14.78660 0.005257 -0.004382 -0.007331
1.60182 16.18425 10.72418 0.002348 0.005635 -0.002841
4.62240 15.86372 12.37768 0.006301 -0.006823 -0.000364
6.87141 2.10396 15.69893 -0.007111 -0.002833 -0.009965
9.93679 1.59514 6.53943 0.003774 -0.005371 -0.013699
7.02086 5.23200 2.94201 0.009801 -0.006117 -0.002715
9.70129 4.05696 4.27926 -0.001769 0.005074 0.011096
7.23392 1.45304 8.43470 0.002465 0.008455 -0.010722
9.83091 2.03951 14.61867 -0.000783 0.004312 0.004720
7.48580 4.33555 9.99416 0.002445 -0.001860 -0.008982
9.75569 4.37312 12.43980 -0.008159 -0.005655 0.006957
7.18891 6.99875 0.32873 0.010020 -0.002438 -0.009296
9.93847 7.34899 5.65808 -0.004047 -0.012157 -0.017061
6.95159 9.88628 2.01408 -0.001789 0.001940 -0.000084
9.69362 10.17192 3.89188 0.011363 0.005589 0.016255
7.61414 6.85297 7.90441 -0.004943 -0.017221 -0.014022
7.60262 11.17521 11.31567 -0.014448 0.009048 -0.002920
10.22107 11.37244 12.86710 0.004488 0.003914 -0.006248
7.15288 12.18957 16.60874 0.017885 0.007673 0.010953
10.19659 13.24437 6.58590 0.001001 0.002541 -0.008804
7.08445 15.96853 3.32885 -0.000922 0.003253 0.036409
9.94420 15.98266 4.70133 0.025686 -0.000273 0.004128
7.43810 13.64418 8.62047 -0.003740 -0.006681 0.003085
10.18078 13.78835 14.77157 -0.004265 0.004812 0.002045
7.32470 16.13958 10.60311 0.005143 -0.007837 0.004350
9.54327 16.50521 13.01705 -0.001312 0.003880 -0.001907
12.27753 1.15047 16.72036 -0.004911 0.000055 -0.000329
15.88735 1.31198 7.52602 0.008732 0.015944 -0.008913
14.00156 3.25516 1.49000 0.005515 -0.013580 -0.004384
15.30890 2.98974 4.65501 -0.009167 -0.013692 -0.016004
12.84838 1.79732 8.96472 0.000238 -0.006529 0.006022
15.38282 0.14841 15.57606 -0.001002 0.002930 -0.004023
12.96101 3.86278 11.43483 -0.008444 0.003148 -0.009499
15.82102 5.01692 12.27045 -0.008939 0.020122 0.009294
13.19723 8.02139 16.96802 -0.000096 0.006727 -0.016631
16.91195 5.51825 5.57873 -0.003444 -0.006197 0.011263
12.07852 10.55696 1.53900 0.000088 0.006036 -0.005713
16.71699 10.30606 5.16411 0.007723 0.006582 -0.004505
15.21771 8.16986 14.39305 0.007663 -0.001032 -0.017083
12.30059 12.14014 11.09730 0.002449 0.006844 -0.007681
14.86018 11.26702 12.94124 -0.012108 0.001133 0.006423
12.56491 13.57396 16.83367 -0.008262 -0.000667 0.009859
15.95919 13.07549 6.79678 -0.004622 -0.000743 -0.001167
11.89376 16.26061 2.01661 -0.009541 -0.010140 -0.014459
14.28339 13.41810 4.30925 0.000150 -0.000130 0.012038
13.11191 13.25517 8.49202 0.006712 0.002352 0.003439
15.58616 13.28024 15.27478 0.013149 0.011250 -0.010163
13.57108 15.77158 10.68040 0.006766 0.001065 -0.020878
16.10685 15.95070 12.73976 0.005139 -0.000241 0.003313
1.36437 0.56751 1.55438 -0.009383 0.010644 0.007641
0.90619 3.41594 0.01838 -0.001663 0.002788 -0.012000
4.01171 5.42928 5.37802 -0.006315 0.005746 -0.000203
3.21173 2.14723 7.87399 -0.001377 0.006644 -0.001579
5.79226 5.02294 10.58378 0.003708 0.002247 0.001432
16.96031 9.11675 1.25627 -0.005678 -0.003716 0.003339
2.76827 9.21209 2.49701 -0.002446 -0.001797 0.001437
2.81550 7.56895 7.26881 -0.005492 -0.000735 0.000589
17.05687 8.38950 9.18127 0.007926 -0.014377 0.002058
3.97028 11.55891 13.55746 0.003973 0.010923 -0.012646
6.42034 10.12309 12.44204 -0.010343 -0.005838 0.005800
16.87436 8.50491 15.28060 -0.002886 0.005902 0.001547
1.44694 12.03117 1.55490 -0.002373 0.008687 0.007332
4.79673 14.81134 14.00282 -0.007736 0.002220 0.010478
3.13161 15.33040 11.36807 -0.001433 -0.004786 -0.004170
3.03408 12.98127 16.24701 0.009904 -0.004128 -0.003011
10.44101 5.76166 4.72031 0.006345 0.003185 -0.011782
11.47007 4.96009 11.73106 0.000595 0.002479 0.003123
8.52827 2.92451 15.59990 0.001701 -0.000339 -0.000848
10.11006 11.46094 5.56755 -0.000806 -0.001346 0.011116
5.79337 7.27426 7.40375 -0.008597 0.000167 0.000586
6.48034 6.74968 15.63887 0.002689 -0.002307 -0.003481
6.86312 12.26527 9.86495 -0.008547 0.001651 -0.008416
8.77880 12.88248 15.54902 -0.007046 -0.003932 0.003711
15.77328 1.43729 5.61407 -0.005675 -0.001233 -0.001828
15.22413 2.54388 2.73979 0.001429 -0.007304 0.008237
14.60369 2.32410 8.42605 -0.006087 0.005906 0.004900
11.60471 2.01516 7.42350 0.008498 0.007929 0.001220
12.64791 0.12759 9.91269 -0.014603 0.002102 0.002922
15.32899 6.33670 13.67571 -0.001008 -0.007376 0.005961
13.51270 0.36651 15.54601 -0.003895 0.001459 0.006981
11.71194 6.99184 7.69491 0.000079 0.010992 -0.002644
14.61351 9.39989 13.06079 0.012694 -0.010577 -0.006558
11.73284 11.93782 0.26489 -0.005422 -0.009157 -0.005030
15.52245 14.27403 5.45296 -0.005254 -0.003223 0.008924
12.58562 14.64711 1.28467 -0.001179 -0.005389 0.009074
16.32467 14.38462 13.83291 0.006289 -0.017079 -0.000431
6.78285 4.16605 6.15319 0.000787 -0.001396 0.000635
3.46181 2.11744 14.69198 0.013451 0.002112 0.006994
3.41975 6.39992 15.41807 0.011543 0.001059 0.004630
4.70286 9.80231 15.72375 0.007216 0.001233 0.009139
1.38439 15.81758 6.58340 0.007668 -0.009561 -0.007890
7.06423 6.82570 3.85917 -0.001907 -0.003466 0.009004
7.62333 10.48167 15.87185 -0.003435 -0.005486 -0.013800
7.38679 15.85036 1.54795 -0.003605 -0.011696 -0.020467
15.49560 16.72403 8.07245 0.006943 -0.002735 0.017856
13.01218 4.75107 1.85941 -0.002134 0.007078 -0.003730
15.83814 16.00026 16.82848 -0.007762 0.014072 0.011317
13.29181 2.59974 12.76933 0.001725 0.006983 0.014635
0.56071 6.59150 4.24013 0.003960 0.013273 -0.004465
15.12130 9.39645 4.88161 0.003047 -0.005756 0.002981
10.99956 13.47362 10.78104 -0.011629 0.006105 -0.001406
15.16467 13.02082 2.70558 0.001505 0.008195 -0.006958
12.79033 15.26730 12.30123 -0.005823 0.000977 0.004143
4.40479 11.95696 6.74844 0.006656 0.001529 0.019785
8.10845 8.20731 9.06620 -0.004659 0.012240 -0.002496
13.19818 17.02500 3.10963 -0.009365 0.001263 0.006550
13.68629 3.77614 5.12440 0.000518 0.009848 0.004118
11.35367 6.90177 15.36067 -0.003829 -0.002753 -0.000205
4.64579 2.62293 5.41307 0.009286 -0.001489 -0.002198
5.74889 4.27193 3.44566 0.007582 0.004589 -0.003872
0.36565 1.70396 8.04182 0.003641 -0.009768 0.009055
1.81491 0.52101 10.02919 0.003344 0.002158 -0.000175
4.76067 3.01484 12.35500 0.006579 0.004220 -0.001190
1.52537 3.14373 9.99462 -0.005060 0.004204 0.003106
4.97002 5.61714 13.25950 0.001474 -0.001616 0.003103
2.97708 4.81248 11.55743 0.001139 0.001354 0.000097
16.24977 1.39949 16.31414 0.012132 -0.002393 0.003382
16.73776 6.26372 0.10097 0.008760 0.005063 0.001070
4.30851 8.26992 4.90641 0.000230 -0.003631 0.004731
5.60895 9.69342 2.97767 0.000342 0.003689 -0.001189
0.96184 5.35160 6.79755 0.002704 0.004126 0.008856
1.87321 5.68858 9.33260 -0.002618 -0.004491 0.008465
4.77205 8.28993 13.59075 -0.008230 -0.004361 0.000224
0.08990 7.35031 8.20036 -0.014464 -0.010144 0.002846
4.27056 14.65785 5.61859 0.001227 0.002535 -0.002922
1.65595 14.75272 0.95479 -0.008025 -0.005111 -0.004516
4.06553 0.13686 5.64859 -0.000051 -0.003007 -0.004837
5.60065 16.06327 3.84795 -0.002073 0.001861 -0.009903
3.00065 15.90939 3.38389 -0.007913 -0.004519 0.012855
3.08822 14.09821 7.96462 -0.006467 0.008508 0.000352
0.24945 13.47145 7.69989 0.000924 0.001990 -0.008694
1.11670 15.18970 9.47482 0.001999 0.002865 0.005038
4.55928 0.32279 12.77163 0.005967 0.001032 -0.002375
5.90712 15.71899 11.31077 0.008380 0.001174 0.006878
16.94123 13.16184 16.34805 0.000548 -0.004745 0.001739
9.62536 2.88608 5.50289 0.002653 -0.006086 -0.005984
8.35656 4.28930 3.33705 0.011133 0.004123 0.002397
8.60830 1.34240 7.49461 0.006872 0.000548 -0.002642
5.91336 1.23105 7.42581 -0.000099 -0.000642 -0.008131
7.21695 0.30546 9.61309 -0.003724 -0.008307 0.001033
10.14177 2.86414 13.22924 -0.003330 0.014448 0.002332
7.18621 2.90261 9.17924 -0.001405 -0.008371 -0.007667
9.13139 5.38512 13.46855 -0.002355 -0.015037 -0.007522
8.71109 4.10486 11.06160 -0.009134 0.003474 -0.005176
6.26363 1.79417 14.19250 -0.012170 0.002721 0.020740
6.83807 5.68173 1.34741 0.005054 0.006887 -0.007731
9.80123 8.69446 4.68099 0.002758 -0.001467 0.000231
6.99996 8.42454 1.16863 0.010700 0.005501 0.007460
10.87012 10.34220 2.69875 0.015180 0.004223 0.000873
8.24602 10.10381 3.09602 0.005672 0.001722 -0.002615
8.62284 6.97898 6.58340 0.004639 0.008886 0.012148
7.84881 5.43867 8.76570 0.006423 -0.006519 0.006495
10.08990 10.05100 13.83031 -0.002731 -0.009576 0.010464
10.82620 12.62469 13.72984 0.007113 0.008369 0.001087
11.28689 10.95217 11.65830 0.013687 0.003612 0.004564
8.77545 11.88060 12.25950 -0.013565 -0.005432 -0.005672
8.81963 6.92371 0.05982 -0.007544 -0.022512 -0.010345
6.84073 11.19648 1.08374 -0.009466 0.007154 -0.000698
10.24086 14.61505 5.57284 -0.005842 -0.003959 -0.000243
10.16081 0.20709 5.57394 -0.008628 -0.001125 0.000699
10.64176 16.02747 3.18556 0.007960 0.005898 -0.001351
8.27370 15.92811 4.37483 -0.015137 0.002582 -0.015544
8.79724 13.37158 7.58659 0.000366 0.000638 0.002414
6.00241 14.03138 7.74444 -0.004389 0.001053 -0.003868
9.74551 15.09373 13.83866 0.011028 0.002904 -0.010600
7.80640 14.92817 9.58490 0.000894 -0.000611 -0.001051
9.31295 0.52603 14.14961 0.004352 0.003040 0.003003
8.38177 16.37152 11.84407 0.006268 0.007147 -0.001059
5.78033 12.66034 15.63498 -0.005581 -0.008175 -0.003479
11.58505 0.18617 0.75754 0.006687 0.006652 0.002284
13.17211 2.28445 0.49196 -0.004002 -0.012270 -0.002502
16.54089 4.07993 4.87043 -0.012659 0.009822 0.006455
12.57058 3.03883 10.03885 0.000439 -0.000537 0.000419
0.21021 5.11535 11.38890 0.003007 0.003389 -0.003339
14.45823 4.73094 11.33957 -0.000371 -0.008956 0.002393
11.13132 1.80553 15.72880 0.001270 0.003936 0.005040
14.22050 7.45579 0.97932 0.050865 -0.047317 -0.015685
12.40098 9.25905 0.54351 -0.003381 0.006671 0.017751
16.36780 11.67878 6.02492 0.003363 0.001749 0.001073
0.42438 10.56121 3.71520 -0.004714 -0.012630 0.000207
15.53038 6.13503 6.23645 -0.008999 -0.024127 -0.038107
11.17934 7.80154 6.64950 0.013982 0.012563 -0.008402
15.21588 11.88250 14.44640 0.008426 0.000859 0.000397
16.21384 11.55412 12.01642 -0.008131 0.005742 -0.033205
13.60733 12.05184 12.14855 -0.000312 -0.006622 -0.010591
14.05792 8.35762 15.60082 0.005997 -0.002444 -0.001189
12.14598 6.83054 16.55777 -0.009564 -0.005141 0.013045
14.52044 12.93904 7.65984 0.004741 -0.001948 -0.002895
11.68889 13.33862 7.50230 0.009401 -0.007646 0.003857
12.91576 11.98694 9.54935 -0.003528 0.002685 0.006745
13.46771 14.60709 9.42593 -0.000967 -0.003271 0.005205
15.81451 17.08579 13.95643 -0.000473 0.004936 0.000142
0.49673 16.24318 11.96939 -0.003431 0.003940 -0.005801
15.09801 16.00748 11.39615 -0.006531 -0.000593 0.010529
14.14470 13.51845 16.15710 0.001041 -0.009201 -0.003037
11.51171 14.19396 15.71038 -0.005061 -0.000616 -0.004771
16.84440 4.80441 2.16893 -0.005278 0.001135 -0.007672
1.64512 0.97363 16.07072 0.000559 -0.002408 0.002866
3.91749 10.74158 4.50055 -0.010172 -0.007306 -0.002083
0.22128 8.00327 10.18692 -0.003251 -0.006372 0.019858
1.76050 7.63136 17.04916 -0.015683 0.003344 0.017829
16.02633 8.77020 9.17112 -0.007889 0.005164 -0.000162
6.96051 0.80534 16.44698 -0.000762 0.009473 0.001222
5.90376 2.96796 16.45213 -0.010074 -0.011182 -0.006555
10.68102 3.42451 3.34495 0.003920 0.000316 0.002169
8.32707 10.11308 10.57966 0.014814 0.016856 -0.000178
7.02250 13.36188 0.42454 0.005333 -0.010256 -0.009858
10.75656 16.86645 12.26863 -0.002667 0.006242 0.018515
15.29983 4.12599 0.47048 0.019316 0.005215 0.000846
16.04728 3.80801 13.11671 0.002486 0.003764 -0.005454
0.61686 9.55167 6.01793 -0.006073 0.006019 -0.013372
13.29486 10.76367 2.36871 -0.002747 -0.004493 -0.023263
12.10496 7.65665 8.47767 0.007465 0.008750 0.014869
12.54227 6.37117 7.31764 0.014479 -0.018171 -0.002123
13.09561 14.30115 4.11935 0.006157 -0.010464 0.003088
0.54664 15.53516 3.10023 -0.015644 0.003293 -0.015678
13.74027 12.16654 4.91370 -0.002321 0.013010 -0.004233
0.90865 1.01508 2.46013 0.008901 0.000831 -0.008152
1.87485 3.64394 0.50318 0.002492 0.000666 -0.004578
3.24379 4.96652 6.01930 -0.007439 -0.002064 -0.001370
2.79001 3.00410 7.30901 0.008400 0.003096 0.008476
5.98041 6.10652 10.70384 -0.002552 -0.000514 -0.005629
16.15234 9.78020 0.89956 -0.004595 -0.010590 -0.001234
2.40649 8.17435 2.62197 0.000693 0.003835 -0.004670
2.23051 8.29769 6.67538 -0.004759 0.008068 0.005764
2.89640 11.35385 13.71980 -0.003413 0.006205 -0.006339
5.78564 9.61197 11.68134 0.011219 -0.003661 0.002423
0.61768 8.18123 14.59827 0.000844 0.006280 0.001136
0.85099 12.59064 2.29952 0.017893 -0.005569 -0.006383
5.87103 14.88910 14.26368 -0.013375 0.009863 0.009669
2.70183 14.46096 11.90104 0.000568 -0.006789 -0.012206
3.09115 11.88152 16.39337 -0.003170 0.001993 -0.005476
10.70635 6.10158 3.69785 0.009931 0.001316 0.008034
11.26508 5.49191 10.78384 0.001622 -0.002146 0.010880
8.42815 3.90901 15.09391 -0.002757 0.005262 0.005241
11.16129 11.12503 5.67641 -0.007712 -0.004704 -0.000511
5.84575 8.37945 7.51175 -0.004140 -0.003931 0.004850
6.79646 5.69422 15.49508 0.000367 0.010118 0.002291
6.40160 11.46394 9.25154 0.002083 0.014140 0.006955
9.36169 11.94924 15.66303 -0.001247 -0.000234 -0.006367
16.74542 1.09177 5.21481 -0.014744 -0.003819 -0.000170
15.14676 1.44947 2.67504 0.003550 0.019730 -0.003225
14.51070 3.35081 8.03411 0.001407 -0.005389 0.003076
12.29810 1.81283 6.58215 0.007975 0.002126 0.002831
11.90544 16.72621 9.30206 -0.005925 0.003822 0.005102
15.84734 5.83510 14.52055 -0.018765 0.003747 -0.008014
13.30135 0.90849 14.60808 -0.001445 -0.007035 0.007076
13.52175 9.21485 13.06469 0.005885 0.007097 -0.008464
11.53189 11.36097 16.49201 -0.002192 0.006976 0.014256
15.08284 15.18808 5.87277 0.006296 -0.002140 -0.001957
12.34797 13.89125 2.05497 0.008680 0.015457 -0.010470
16.62108 13.56281 13.15273 0.001590 0.008820 0.004340
2.37214 1.03848 1.51515 -0.010801 -0.011428 0.008889
1.05054 3.64559 16.09496 0.005459 0.003266 0.009580
3.50720 5.62304 4.41588 -0.001992 -0.003273 0.008544
3.92417 2.61637 8.58303 0.000043 0.008326 -0.010185
5.20193 4.94272 9.65025 -0.002824 0.006737 -0.001425
16.48657 8.53334 2.06703 0.000145 0.004199 -0.008508
3.26771 9.21420 1.50789 0.000320 -0.007890 0.003808
3.20295 8.15368 8.12313 -0.010669 0.002109 -0.006728
4.06951 11.91627 12.51855 -0.009207 -0.002610 0.009148
7.15095 9.32881 12.69939 -0.013331 0.003787 -0.005528
16.96411 9.60582 15.36018 0.008480 -0.008315 0.000299
2.49241 12.22514 1.87486 -0.012549 0.001020 0.004043
4.30268 15.47993 14.73920 0.007115 -0.007290 -0.009487
3.58152 14.89918 10.45546 -0.001829 -0.011926 0.001378
3.68644 13.35782 17.06351 0.003562 -0.006321 0.002565
11.41901 5.51842 5.17964 0.003207 0.000307 -0.009729
11.74430 5.74742 12.45597 0.004765 0.007906 -0.002909
8.87282 3.10142 16.63214 0.005529 0.008317 -0.001451
9.57366 10.85879 6.32715 0.014670 0.006150 -0.011279
5.25914 6.97338 8.32948 0.000549 0.002215 0.004269
7.27114 7.30202 15.09308 -0.001636 -0.007974 -0.002805
5.99651 12.82114 10.27877 0.002862 -0.003573 -0.004173
8.24263 12.69798 14.59093 0.005710 -0.001302 0.003737
15.04550 0.65180 5.33294 0.016591 0.007555 -0.005370
16.24210 2.77508 2.37967 0.001786 -0.005467 0.001999
15.05746 2.46782 9.42729 0.009217 0.004424 -0.001209
11.54320 3.12304 7.43303 0.009464 -0.002861 -0.004091
12.05042 0.48429 10.77607 -0.005053 -0.004377 -0.007094
14.28101 5.97720 13.76762 0.003312 -0.001580 0.010862
13.14671 16.48870 15.34999 -0.005933 0.003117 -0.003203
14.96544 9.02152 12.08311 -0.015222 -0.000177 0.016748
10.75054 12.37809 0.53483 0.001804 -0.007533 0.001427
16.40262 14.55983 4.85796 -0.005252 0.002842 -0.003910
13.65964 14.84538 1.45897 -0.000711 -0.006336 0.006317
0.22000 14.69919 14.29089 -0.002799 -0.003595 -0.003032
6.46194 4.19587 7.20034 -0.004573 0.000830 -0.003324
7.35515 3.24175 6.01999 0.001052 -0.006846 -0.000184
7.46673 5.00360 5.98890 -0.003275 0.001523 -0.003716
3.56144 3.12902 15.11100 -0.000065 0.006808 -0.003072
2.47076 2.02614 14.22627 -0.008680 -0.000682 -0.004918
3.52012 1.39976 15.52010 0.001180 -0.004528 0.001315
3.33000 7.04922 16.29513 -0.006523 0.004726 0.000940
2.49275 6.45021 14.82931 -0.011880 -0.001115 -0.004887
3.54703 5.36868 15.78338 -0.010184 -0.006637 -0.001898
5.14500 8.91266 16.18600 -0.011930 0.002190 -0.006534
4.89997 10.66103 16.36655 -0.009777 0.000416 -0.002494
3.60824 9.63667 15.68287 -0.000444 -0.001431 0.005353
0.38686 16.21728 6.39271 0.002445 0.002703 0.002370
2.06753 16.65708 6.74988 -0.003539 0.004877 0.004083
1.69731 15.29296 5.66745 -0.001658 -0.001856 0.009072
6.19994 7.42290 3.55495 -0.000530 0.000994 -0.007303
7.05121 6.73600 4.94730 -0.000450 -0.008745 0.000514
7.95470 7.40460 3.58023 0.000027 -0.003789 -0.010081
6.93892 9.68427 16.15023 0.015259 -0.001126 0.007363
7.73986 10.50662 14.78117 0.002757 -0.001713 0.005199
8.60557 10.19546 16.27947 0.004944 -0.001399 0.002392
7.20359 14.79214 1.20813 0.006987 0.006247 0.003819
6.69358 16.49853 0.99267 0.008823 0.000830 -0.000070
8.42658 16.11521 1.31760 0.000635 0.002213 -0.005849
16.11172 15.91746 7.67892 -0.006727 -0.004227 -0.008605
15.60833 16.69424 9.16651 -0.007812 0.003242 -0.005775
14.44615 16.49409 7.83946 -0.007302 -0.004222 -0.001414
12.17658 4.41302 2.49494 -0.002406 0.003840 0.005681
13.57486 5.53354 2.38239 -0.007167 -0.000934 0.001628
12.58579 5.17786 0.93840 -0.000484 0.000285 0.001454
16.89786 15.72444 16.79533 0.005817 -0.003472 0.001235
15.22577 15.09975 16.85298 0.006003 -0.005994 -0.005501
15.67164 16.50829 0.64427 0.008497 -0.000698 -0.003889
14.21678 2.03643 12.57842 -0.000065 -0.005746 -0.005871
13.38912 3.09087 13.74998 0.001703 -0.003597 -0.003092
12.43846 1.91161 12.82493 0.006897 -0.008705 -0.005183
0.93902 7.53992 4.64547 -0.003443 0.005034 0.005582
1.39333 6.08218 3.73473 0.001517 -0.006243 -0.006401
16.85802 6.82370 3.48845 -0.001628 0.001700 -0.004593
14.50141 9.90911 4.13177 -0.002140 0.005700 -0.004188
15.29245 8.36839 4.53577 -0.007154 -0.007893 -0.000467
14.54045 9.33922 5.81405 -0.007487 -0.002233 0.008844
11.30455 14.37788 10.25432 -0.004678 -0.006590 0.001422
10.33668 12.91895 10.09529 -0.001400 -0.001333 -0.000970
10.38949 13.76038 11.63964 -0.002652 -0.001434 -0.002217
15.62420 13.91865 2.26664 -0.003161 0.003576 -0.000316
15.97165 12.31118 2.93350 -0.006615 -0.004352 0.007844
14.52101 12.55319 1.95234 0.000708 -0.001325 -0.004447
13.35239 14.41643 12.71034 0.004053 -0.011368 0.003141
12.96704 16.12741 12.96575 0.000716 0.005033 0.003283
11.73444 15.03065 12.34810 0.008665 -0.004783 0.001205
3.45200 11.65397 6.29790 0.003566 0.000427 -0.008161
5.22566 11.60085 6.11311 -0.005506 0.002319 -0.005779
4.48410 11.45874 7.72789 0.000239 -0.000466 -0.006300
9.13853 8.06404 9.42312 0.006274 0.003913 0.014922
8.05401 9.19232 8.58139 0.004885 -0.000143 0.002255
7.45487 8.22589 9.94951 0.008856 -0.004956 0.005304
13.29666 16.44393 4.03581 0.006551 -0.008121 0.004085
14.17605 17.02670 2.61245 0.015621 0.001876 -0.010362
12.91999 0.90349 3.37979 0.008300 0.011388 0.000266
13.61312 3.95190 6.20352 -0.000986 -0.002501 0.003240
13.61106 4.75757 4.63582 -0.002234 -0.000882 -0.003212
12.82618 3.16855 4.80747 -0.008611 -0.004715 -0.000899
15.74197 6.68646 7.02341 0.001376 0.011149 0.021537
10.94975 6.33587 8.14897 -0.008452 -0.015952 0.011283
0.67737 9.22181 8.94938 0.000737 0.009389 -0.015284
16.04195 11.86323 11.11084 0.024460 -0.011235 0.035465
10.07480 9.17559 13.40968 0.001584 0.000398 -0.000673
9.09149 6.43463 16.41310 -0.000168 0.013942 0.032321
14.96216 6.91574 0.63937 -0.053735 0.039419 0.022411
10.61266 7.71162 15.43484 -0.009057 0.010983 -0.000631
11.99112 7.08480 14.47981 0.004104 -0.001926 -0.012672
10.83083 5.94893 15.20256 -0.003620 -0.013355 -0.000733
-----------------------------------------------------------------------------------
total drift: 0.058133 -0.030765 0.065078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9786274619 eV
energy without entropy= -2280.0023158734 energy(sigma->0) = -2279.98652360
d Force = 0.2202910E-02[ 0.687E-03, 0.372E-02] d Energy = 0.2208915E-02-0.601E-05
d Force = 0.4233291E+01[ 0.423E+01, 0.423E+01] d Ewald = 0.4233290E+01 0.109E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002209 1 .order -0.002203 -0.003719 -0.000687
(g-gl).g = 0.603E-02 g.g = 0.627E-02 gl.gl = 0.736E-02
g(Force) = 0.627E-02 g(Stress)= 0.000E+00 ortho = 0.455E-04
gamma = 0.82006
trial = 0.58923
opt step = 0.72268 (harmonic = 0.72268) maximal distance =0.00206559
next E = -2279.978699 (d E = -0.00228)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2451902E-04 (-0.2694116E-02)
number of electron 1204.0000420 magnetization
augmentation part 54.0501981 magnetization
free energy = -0.227997865285E+04 energy without entropy= -0.228000233885E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5903080E-04 (-0.6943869E-04)
number of electron 1204.0000420 magnetization
augmentation part 54.0504241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
0.8860
free energy = -0.227997871188E+04 energy without entropy= -0.228000240000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.7145980E-05 (-0.1345867E-05)
number of electron 1204.0000420 magnetization
augmentation part 54.0504241 magnetization
free energy = -0.227997870474E+04 energy without entropy= -0.228000239151E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4663 2 -89.9312 3 -90.2898 4 -88.6415 5 -89.5968
6 -88.8687 7 -89.9729 8 -89.2201 9 -89.2320 10 -88.7946
11 -89.0187 12 -88.8197 13 -89.3761 14 -88.6915 15 -88.5552
16 -89.8215 17 -89.8702 18 -90.0998 19 -90.9731 20 -89.5605
21 -88.6181 22 -89.4350 23 -88.9650 24 -88.1599 25 -90.0809
26 -89.0260 27 -89.2692 28 -90.0226 29 -89.0604 30 -89.1311
31 -87.6334 32 -89.1119 33 -89.2992 34 -89.1229 35 -89.9674
36 -88.8046 37 -88.5140 38 -89.2580 39 -87.9355 40 -90.6109
41 -91.3396 42 -90.9146 43 -90.0719 44 -88.9614 45 -89.8238
46 -89.1580 47 -90.0714 48 -88.5076 49 -90.4523 50 -89.1125
51 -88.8407 52 -89.2719 53 -88.5126 54 -89.3209 55 -89.4279
56 -89.2452 57 -89.2074 58 -88.9408 59 -89.0100 60 -89.3667
61 -89.4357 62 -89.4313 63 -89.6695 64 -89.7450 65 -88.0502
66 -90.3727 67 -90.1604 68 -89.2623 69 -89.7805 70 -54.0115
71 -54.2334 72 -52.8079 73 -53.3774 74 -52.8220 75 -53.2939
76 -53.0425 77 -53.0303 78 -54.7247 79 -52.6967 80 -52.9324
81 -53.3409 82 -53.2002 83 -52.8743 84 -52.7914 85 -53.0492
86 -53.1724 87 -52.2089 88 -52.4353 89 -53.6334 90 -53.0491
91 -52.7679 92 -53.3526 93 -51.8495 94 -53.3492 95 -54.1659
96 -52.8246 97 -53.3768 98 -53.0732 99 -53.3349 100 -53.2251
101 -54.3588 102 -53.1163 103 -53.0604 104 -53.1162 105 -53.3331
106 -53.3146 107 -52.5428 108 -52.8508 109 -52.6927 110 -52.5059
111 -53.1049 112 -52.3928 113 -51.5561 114 -54.5113 115 -52.8021
116 -53.7052 117 -53.1461 118 -52.6220 119 -53.3303 120 -52.8441
121 -52.7632 122 -53.1296 123 -52.6244 124 -53.0916 125 -52.6068
126 -53.5765 127 -53.3564 128 -54.0353 129 -75.2791 130 -75.0183
131 -75.2684 132 -75.4031 133 -75.0423 134 -75.3533 135 -74.8874
136 -75.2082 137 -75.6764 138 -76.4972 139 -75.1514 140 -74.9066
141 -75.5425 142 -75.5380 143 -74.5944 144 -75.6589 145 -75.9454
146 -75.6264 147 -75.9495 148 -77.2518 149 -76.0657 150 -75.5220
151 -75.5011 152 -75.3047 153 -75.1013 154 -75.1791 155 -75.5306
156 -75.5169 157 -75.2575 158 -75.6090 159 -75.5453 160 -75.4131
161 -74.3559 162 -75.1388 163 -71.5041 164 -74.4044 165 -74.9594
166 -74.9684 167 -75.3063 168 -74.8229 169 -75.3733 170 -74.9917
171 -75.2212 172 -74.8696 173 -75.2399 174 -74.9081 175 -75.1291
176 -75.1054 177 -74.6391 178 -73.4992 179 -76.0322 180 -75.9794
181 -76.0777 182 -77.2298 183 -75.6293 184 -75.5159 185 -75.1692
186 -75.3785 187 -75.0593 188 -75.3532 189 -74.1553 190 -75.8104
191 -76.4673 192 -75.6959 193 -74.8601 194 -75.4824 195 -75.0023
196 -75.3662 197 -75.4450 198 -75.3939 199 -75.4728 200 -75.3339
201 -75.2410 202 -75.0959 203 -75.4564 204 -75.3846 205 -75.4070
206 -75.3322 207 -75.1463 208 -75.6015 209 -75.5820 210 -75.3594
211 -75.4013 212 -75.4907 213 -75.3365 214 -75.3032 215 -75.5118
216 -75.1424 217 -36.7630 218 -35.7981 219 -35.1272 220 -36.9617
221 -35.7448 222 -37.0551 223 -35.1338 224 -35.0314 225 -35.4351
226 -34.8971 227 -33.9507 228 -35.2629 229 -37.6356 230 -35.2050
231 -35.4055 232 -35.3904 233 -36.6330 234 -36.6213 235 -35.5871
236 -35.9758 237 -35.3909 238 -37.6318 239 -37.9693 240 -36.8987
241 -37.1475 242 -36.6955 243 -37.0577 244 -36.9943 245 -37.0033
246 -36.5533 247 -36.7748 248 -37.2019 249 -37.0567 250 -36.5449
251 -36.8616 252 -36.8903 253 -37.0595 254 -36.1637 255 -36.1032
256 -36.8506 257 -36.9793 258 -36.4236 259 -37.1096 260 -36.0623
261 -37.3150 262 -38.0428 263 -36.8322 264 -37.2252 265 -36.9560
266 -37.0822 267 -37.1272 268 -36.9911 269 -36.8124 270 -37.1878
271 -37.2692 272 -36.9241 273 -37.7098 274 -37.9214 275 -36.9438
276 -37.1603 277 -36.8084 278 -37.2012 279 -36.9266 280 -37.0248
281 -36.4692 282 -36.5831 283 -37.2168 284 -37.0536 285 -36.7149
286 -36.7784 287 -36.8035 288 -37.0850 289 -36.1432 290 -36.5850
291 -36.8598 292 -36.9779 293 -36.3336 294 -37.0395 295 -36.0859
296 -37.3746 297 -38.2024 298 -36.8779 299 -37.0926 300 -36.8924
301 -37.0987 302 -37.2397 303 -36.9868 304 -36.9769 305 -37.1479
306 -37.3879 307 -37.1414 308 -36.5477 309 -36.5251 310 -36.6368
311 -36.7529 312 -36.6985 313 -36.7768 314 -36.5768 315 -36.5950
316 -36.6350 317 -36.2973 318 -36.1666 319 -36.4862 320 -37.0348
321 -36.9401 322 -37.1192 323 -36.3169 324 -36.4213 325 -36.3921
326 -35.5154 327 -35.5010 328 -35.4939 329 -37.6657 330 -38.0528
331 -38.0162 332 -36.8337 333 -36.6832 334 -36.8081 335 -37.5364
336 -37.4118 337 -37.1517 338 -37.1074 339 -37.1052 340 -37.2680
341 -36.4682 342 -36.5499 343 -36.4280 344 -37.1436 345 -37.1963
346 -37.2297 347 -36.6314 348 -36.6525 349 -36.6071 350 -36.6683
351 -36.5751 352 -36.5187 353 -36.9792 354 -36.9219 355 -36.8966
356 -36.5163 357 -36.6138 358 -36.4676 359 -36.8229 360 -36.8409
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723 6.3410 0.00000
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725 6.3659 0.00000
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728 6.4066 0.00000
729 6.4204 0.00000
730 6.4270 0.00000
731 6.4537 0.00000
732 6.4687 0.00000
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734 6.4957 0.00000
735 6.4996 0.00000
736 6.5183 0.00000
737 6.5310 0.00000
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739 6.5567 0.00000
740 6.5806 0.00000
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750 6.7167 0.00000
751 6.7232 0.00000
752 6.7410 0.00000
753 6.7460 0.00000
754 6.7638 0.00000
755 6.7797 0.00000
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758 6.8255 0.00000
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760 6.8530 0.00000
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763 6.8888 0.00000
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773 7.0197 0.00000
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775 7.0536 0.00000
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777 7.0748 0.00000
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779 7.1032 0.00000
780 7.1283 0.00000
781 7.1345 0.00000
782 7.1496 0.00000
783 7.1596 0.00000
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785 7.1839 0.00000
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790 7.2430 0.00000
791 7.2515 0.00000
792 7.2737 0.00000
793 7.2835 0.00000
794 7.2926 0.00000
795 7.3022 0.00000
796 7.3197 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
19.119 26.679 0.002 0.011 -0.014 0.004 0.021 -0.026
26.679 37.234 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
-0.014 -0.019 0.002 0.000 4.276 0.003 0.001 7.974
0.004 0.006 7.968 0.001 0.003 14.868 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.974 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.485 -3.327 0.135 -0.995 -1.039 -0.055 0.391 0.448
-3.327 1.624 -0.117 0.565 0.845 0.042 -0.211 -0.327
0.135 -0.117 3.302 0.097 -0.270 -0.843 -0.019 0.061
-0.995 0.565 0.097 3.633 0.608 -0.019 -0.940 -0.298
-1.039 0.845 -0.270 0.608 4.400 0.060 -0.294 -1.326
-0.055 0.042 -0.843 -0.019 0.060 0.225 0.003 -0.012
0.391 -0.211 -0.019 -0.940 -0.294 0.003 0.259 0.124
0.448 -0.327 0.061 -0.298 -1.326 -0.012 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 1014.70409 1014.70409 1014.70409
Ewald -5206.84063 -8402.87565 -4989.47948 645.26755 -1725.54386 941.72236
Hartree 13026.21845 10399.29819 12470.30706 413.44391 -1730.54360 452.41661
E(xc) -4968.31991 -4969.84961 -4966.95909 1.45205 0.60378 1.37448
Local -22779.73536-17000.68093-22359.98655 -1024.82792 3508.82881 -1318.60281
n-local -577.27790 -579.42763 -539.09155 -12.34251 -3.70134 6.77178
augment 254.92646 256.41051 245.56701 0.64313 -2.28200 -5.08556
Kinetic 19052.03427 19123.29366 18901.26983 -20.12001 -37.68657 -105.42495
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -184.2905324 -159.1273704 -223.6686956 3.5162109 9.6752169 -26.8280823
in kB -58.8299058 -50.7972281 -71.4003488 1.1224578 3.0885585 -8.5641597
external PRESSURE = -60.3424943 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.169E+02 0.174E+02 0.263E+02 -.102E-11 -.959E-12 -.782E-13 0.170E+02 -.174E+02 -.262E+02 -.332E-01 -.137E-01 -.421E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68331 1.48068 17.06988 -0.003234 -0.007825 0.009991
4.48499 1.47373 6.58950 -0.002038 -0.004870 0.008198
16.79096 4.72300 0.68963 0.005280 -0.004615 0.006853
5.30669 4.12029 5.05359 -0.016728 0.003391 0.003325
1.69430 1.81379 9.00801 -0.000664 0.001795 -0.004395
4.79782 1.79614 13.45558 -0.010563 -0.007009 -0.011968
1.63128 4.66776 10.61051 0.003661 -0.003528 0.001496
4.60760 4.61601 11.99466 0.008797 0.011923 0.010176
0.30472 7.88462 17.00653 -0.005953 -0.000617 0.010001
4.32296 7.12857 6.14990 0.000552 0.004841 -0.003923
1.15669 10.23391 2.22836 -0.001933 0.002115 -0.004194
4.18388 9.48845 3.76458 -0.015543 -0.011150 0.010758
1.47024 6.44224 7.93725 0.012201 0.009400 0.001196
4.93083 6.83787 14.42535 0.015609 -0.001914 -0.009469
5.05630 9.97869 13.85992 0.008510 -0.007076 -0.017977
1.37685 13.25154 0.05358 0.008508 0.003523 0.009308
4.47106 13.77642 7.05294 0.001799 0.012328 -0.003858
1.67541 15.88297 2.19489 0.000935 -0.005182 0.001534
4.10914 15.98286 4.65260 -0.018779 -0.000460 -0.001811
1.46711 14.59682 7.98149 -0.001576 -0.003699 -0.002485
4.40746 13.02592 14.78665 0.002999 -0.004160 -0.007476
1.60191 16.18426 10.72405 0.000469 0.006558 0.002815
4.62234 15.86374 12.37771 0.009300 -0.012082 -0.003410
6.87134 2.10400 15.69905 -0.006827 -0.001743 -0.012992
9.93691 1.59511 6.53933 0.003804 -0.006956 -0.012442
7.02079 5.23189 2.94187 0.011427 -0.001995 -0.002156
9.70133 4.05697 4.27919 0.000149 0.004535 0.009894
7.23393 1.45287 8.43477 0.002232 0.012190 -0.016158
9.83079 2.03961 14.61869 0.002419 0.004691 0.006625
7.48583 4.33547 9.99404 -0.000739 -0.000248 -0.010749
9.75569 4.37309 12.43980 -0.011189 -0.002746 0.010175
7.18891 6.99886 0.32880 0.012894 -0.004512 -0.012661
9.93862 7.34900 5.65807 -0.003301 -0.011846 -0.017698
6.95160 9.88627 2.01413 -0.003233 0.003931 0.001339
9.69360 10.17189 3.89186 0.015371 0.008501 0.017546
7.61426 6.85290 7.90446 -0.005044 -0.015883 -0.015475
7.60261 11.17525 11.31565 -0.014441 0.009924 -0.002483
10.22109 11.37253 12.86713 0.004834 0.001647 -0.006444
7.15293 12.18955 16.60881 0.017802 0.006816 0.009664
10.19674 13.24437 6.58589 -0.000167 0.001914 -0.008900
7.08434 15.96858 3.32853 0.007958 0.003477 0.058812
9.94418 15.98259 4.70129 0.028374 0.001032 0.004922
7.43813 13.64425 8.62047 -0.003370 -0.007987 0.001557
10.18082 13.78836 14.77130 -0.002697 0.005335 0.009400
7.32481 16.13957 10.60313 0.004848 -0.009236 0.003926
9.54332 16.50523 13.01712 0.000393 0.008621 -0.002949
12.27747 1.15046 16.72041 -0.005501 0.000136 -0.001975
15.88725 1.31200 7.52591 0.013221 0.015004 -0.007197
14.00157 3.25520 1.48998 0.005507 -0.016371 -0.005582
15.30886 2.98971 4.65495 -0.009591 -0.015486 -0.015809
12.84835 1.79740 8.96488 0.000825 -0.009906 0.002738
15.38284 0.14843 15.57598 -0.001389 0.002766 0.000963
12.96084 3.86277 11.43482 -0.005269 0.002280 -0.008844
15.82098 5.01692 12.27041 -0.009983 0.021610 0.009135
13.19709 8.02139 16.96810 0.000978 0.005581 -0.024724
16.91200 5.51822 5.57866 -0.006053 -0.005697 0.013134
12.07862 10.55691 1.53893 -0.000259 0.008322 -0.003035
16.71700 10.30609 5.16417 0.008324 0.003769 -0.005587
15.21767 8.16993 14.39308 0.007997 -0.002375 -0.017127
12.30051 12.14014 11.09735 0.006392 0.007819 -0.008513
14.86027 11.26701 12.94121 -0.014950 0.000233 0.007671
12.56480 13.57399 16.83375 -0.006569 0.001299 0.008472
15.95938 13.07541 6.79660 -0.009361 0.001617 0.002400
11.89380 16.26064 2.01651 -0.008534 -0.010032 -0.013068
14.28329 13.41811 4.30924 0.001911 0.002549 0.011924
13.11202 13.25506 8.49211 0.005908 0.002995 -0.000089
15.58624 13.28011 15.27480 0.012725 0.013298 -0.010008
13.57093 15.77150 10.68026 0.010109 0.002471 -0.018422
16.10687 15.95080 12.73988 0.006707 -0.000853 -0.000448
1.36438 0.56748 1.55437 -0.012029 0.011935 0.011038
0.90642 3.41593 0.01850 -0.003904 0.005254 -0.016561
4.01150 5.42922 5.37808 -0.004331 0.005725 -0.002494
3.21183 2.14735 7.87405 -0.003090 0.007856 -0.002754
5.79220 5.02304 10.58373 0.005908 0.002290 0.001928
16.96011 9.11686 1.25620 -0.004697 -0.005371 0.004892
2.76823 9.21207 2.49699 -0.003019 -0.003139 0.001037
2.81524 7.56902 7.26886 -0.003254 0.000124 0.000778
17.05682 8.38942 9.18128 0.004944 -0.016414 -0.001537
3.97006 11.55888 13.55748 0.006033 0.011874 -0.015060
6.42030 10.12304 12.44197 -0.010411 -0.006257 0.005411
16.87459 8.50481 15.28060 -0.005799 0.009654 0.000772
1.44706 12.03119 1.55487 -0.005441 0.010018 0.010457
4.79678 14.81135 14.00288 -0.012638 0.004664 0.012331
3.13161 15.33020 11.36801 -0.002159 -0.005966 -0.003631
3.03418 12.98131 16.24698 0.009375 -0.007014 -0.002428
10.44128 5.76164 4.72035 0.004248 0.004639 -0.016314
11.47015 4.96015 11.73117 -0.002091 0.004550 0.002671
8.52823 2.92460 15.59998 0.001221 0.001569 0.000053
10.11019 11.46101 5.56750 -0.002464 -0.004210 0.013721
5.79331 7.27420 7.40390 -0.008903 0.000674 -0.000800
6.48052 6.74976 15.63887 0.001843 -0.004909 -0.004284
6.86299 12.26537 9.86493 -0.008870 -0.001209 -0.009866
8.77893 12.88249 15.54893 -0.008623 -0.004347 0.003342
15.77332 1.43721 5.61403 -0.008389 0.000415 -0.002912
15.22429 2.54400 2.73969 -0.001125 -0.010685 0.009905
14.60379 2.32409 8.42607 -0.008877 0.008541 0.005343
11.60493 2.01515 7.42345 0.007988 0.011554 0.002428
12.64769 0.12750 9.91269 -0.017098 0.004197 0.003593
15.32876 6.33674 13.67572 0.002545 -0.009860 0.009402
13.51258 0.36636 15.54604 -0.003407 0.002516 0.005999
11.71208 6.99184 7.69496 -0.001235 0.012511 -0.004909
14.61338 9.39988 13.06076 0.017824 -0.009983 -0.009085
11.73268 11.93792 0.26502 -0.004482 -0.012800 -0.007768
15.52249 14.27401 5.45289 -0.006684 -0.004575 0.009601
12.58578 14.64720 1.28471 -0.005003 -0.009396 0.010429
16.32476 14.38466 13.83291 0.006013 -0.021068 -0.002219
6.78276 4.16599 6.15301 0.004403 -0.000497 0.003658
3.46183 2.11744 14.69183 0.012226 0.003315 0.009985
3.41966 6.39994 15.41792 0.010760 -0.000419 0.006406
4.70275 9.80236 15.72362 0.007906 -0.000906 0.012146
1.38440 15.81756 6.58358 0.005286 -0.010520 -0.010947
7.06419 6.82557 3.85909 -0.001943 -0.004896 0.007305
7.62349 10.48172 15.87196 -0.005453 -0.008561 -0.016140
7.38687 15.85045 1.54810 -0.003304 -0.015990 -0.028012
15.49544 16.72408 8.07234 0.008951 -0.002210 0.020845
13.01211 4.75095 1.85941 -0.002852 0.011217 -0.003321
15.83826 16.00028 16.82839 -0.007526 0.017595 0.014742
13.29186 2.59972 12.76918 0.001795 0.008396 0.018616
0.56070 6.59151 4.24019 0.003685 0.013291 -0.004117
15.12128 9.39647 4.88168 0.001234 -0.007452 0.002612
10.99947 13.47349 10.78103 -0.014415 0.007381 -0.001648
15.16460 13.02086 2.70567 0.002834 0.009185 -0.008912
12.79050 15.26731 12.30117 -0.018060 -0.001524 0.004523
4.40481 11.95707 6.74836 0.007357 0.000183 0.023153
8.10860 8.20724 9.06627 -0.006556 0.013734 -0.002638
13.19830 17.02498 3.10952 -0.009801 0.001805 0.007566
13.68626 3.77601 5.12434 -0.001487 0.013265 0.004739
11.35358 6.90168 15.36070 -0.003443 -0.001735 0.000402
4.64572 2.62288 5.41301 0.009984 -0.000893 -0.003535
5.74885 4.27206 3.44564 0.006689 0.002833 -0.004644
0.36577 1.70386 8.04172 0.001767 -0.009644 0.008966
1.81504 0.52103 10.02921 0.003430 0.003336 -0.000803
4.76086 3.01488 12.35500 0.006000 0.003138 -0.001389
1.52528 3.14376 9.99473 -0.005030 0.006603 0.004029
4.97026 5.61715 13.25961 0.000722 -0.004292 0.000088
2.97705 4.81257 11.55755 0.003576 0.000975 0.000666
16.24978 1.39952 16.31420 0.013184 -0.001312 0.003808
16.73781 6.26369 0.10101 0.007929 0.006376 0.000877
4.30854 8.26996 4.90646 -0.000155 -0.003275 0.003839
5.60883 9.69356 2.97768 0.002359 0.003124 -0.001957
0.96164 5.35181 6.79758 0.005346 0.000681 0.008817
1.87332 5.68856 9.33250 -0.002868 -0.006736 0.011945
4.77189 8.28993 13.59077 -0.008025 -0.005106 -0.000615
0.08977 7.35004 8.20037 -0.016162 -0.003880 0.009103
4.27045 14.65781 5.61853 0.001838 0.003511 -0.003553
1.65589 14.75275 0.95481 -0.007657 -0.005285 -0.004628
4.06524 0.13675 5.64859 0.001223 -0.002736 -0.005239
5.60043 16.06338 3.84778 0.004667 0.001138 -0.012683
3.00032 15.90933 3.38397 -0.006090 -0.004684 0.013739
3.08827 14.09834 7.96472 -0.007628 0.008623 0.000402
0.24955 13.47139 7.69981 0.001016 0.002015 -0.008135
1.11641 15.18990 9.47478 0.003334 0.002083 0.005892
4.55922 0.32265 12.77158 0.006667 0.007407 -0.000930
5.90727 15.71881 11.31070 0.004644 0.001826 0.009439
16.94129 13.16177 16.34809 0.001668 -0.004710 0.002218
9.62541 2.88602 5.50275 0.002096 -0.005832 -0.005761
8.35655 4.28935 3.33690 0.013275 0.002880 0.003267
8.60844 1.34236 7.49465 0.006016 0.000448 -0.002148
5.91334 1.23094 7.42569 0.000553 -0.000642 -0.007744
7.21688 0.30544 9.61312 -0.003136 -0.010037 0.002303
10.14173 2.86416 13.22930 -0.002733 0.015390 0.000553
7.18613 2.90257 9.17916 -0.001336 -0.009881 -0.008073
9.13109 5.38497 13.46865 0.000193 -0.017009 -0.010344
8.71105 4.10481 11.06159 -0.008151 0.003180 -0.004890
6.26352 1.79418 14.19256 -0.009743 0.002288 0.021367
6.83795 5.68184 1.34733 0.004658 0.005892 -0.006322
9.80132 8.69453 4.68104 0.002373 -0.002779 -0.000327
7.00006 8.42469 1.16855 0.010121 0.004921 0.008970
10.87039 10.34245 2.69895 0.013781 0.002628 0.000256
8.24606 10.10405 3.09602 0.004295 0.000052 -0.003569
8.62301 6.97910 6.58335 0.001672 0.007698 0.014248
7.84914 5.43860 8.76572 0.005199 -0.006469 0.005902
10.08990 10.05106 13.83023 -0.002459 -0.011420 0.011462
10.82632 12.62465 13.72995 0.006795 0.008030 -0.001474
11.28692 10.95227 11.65833 0.012412 0.001401 0.005794
8.77549 11.88057 12.25966 -0.016131 -0.004591 -0.007342
8.81973 6.92360 0.06006 -0.004187 -0.028783 -0.021956
6.84057 11.19645 1.08376 -0.009080 0.007744 -0.000940
10.24100 14.61503 5.57276 -0.005914 -0.005037 0.001116
10.16103 0.20700 5.57391 -0.009436 -0.000262 0.001111
10.64173 16.02746 3.18556 0.009789 0.006047 -0.003877
8.27379 15.92810 4.37510 -0.031521 0.002547 -0.027331
8.79727 13.37142 7.58653 0.000415 0.001820 0.002975
6.00247 14.03140 7.74436 -0.005320 0.002151 -0.004065
9.74556 15.09374 13.83853 0.010843 0.002457 -0.010366
7.80668 14.92816 9.58493 -0.000127 0.000567 -0.000917
9.31305 0.52618 14.14970 0.002725 -0.001947 0.001260
8.38193 16.37167 11.84404 0.005789 0.006977 -0.001184
5.78035 12.66029 15.63493 -0.003422 -0.008662 -0.002020
11.58493 0.18614 0.75757 0.007115 0.007794 0.000824
13.17212 2.28435 0.49197 -0.002915 -0.010879 -0.001013
16.54073 4.07987 4.87047 -0.010207 0.012499 0.006721
12.57030 3.03875 10.03896 0.001597 0.000554 0.000341
0.21020 5.11557 11.38887 0.003307 0.002901 -0.003935
14.45814 4.73083 11.33956 -0.000129 -0.008470 0.001823
11.13132 1.80569 15.72882 0.001339 0.003313 0.005728
14.22026 7.45596 0.97919 0.072475 -0.062418 -0.015732
12.40100 9.25889 0.54361 -0.005977 0.011006 0.018522
16.36794 11.67875 6.02479 0.002956 0.003427 0.002086
0.42438 10.56113 3.71523 -0.004702 -0.012134 -0.000617
15.53054 6.13505 6.23654 -0.014307 -0.033456 -0.052759
11.17950 7.80155 6.64941 0.017099 0.011285 -0.004757
15.21609 11.88240 14.44636 0.007728 0.000901 0.000809
16.21398 11.55395 12.01666 -0.008929 0.011710 -0.050939
13.60749 12.05190 12.14839 -0.001510 -0.006512 -0.009827
14.05786 8.35761 15.60084 0.005540 -0.002098 -0.000740
12.14585 6.83057 16.55785 -0.011492 -0.005748 0.010930
14.52046 12.93897 7.65975 0.007147 -0.002437 -0.003459
11.68899 13.33848 7.50234 0.009245 -0.006976 0.003970
12.91577 11.98697 9.54947 -0.003613 0.001793 0.006728
13.46772 14.60698 9.42597 -0.000990 -0.002890 0.005058
15.81459 17.08580 13.95656 -0.000641 0.005450 -0.001743
0.49699 16.24335 11.96956 -0.006391 0.003096 -0.006124
15.09801 16.00747 11.39617 -0.006454 -0.000014 0.009823
14.14472 13.51837 16.15710 -0.000079 -0.009466 -0.002481
11.51166 14.19413 15.71044 -0.006781 -0.001587 -0.006605
16.84434 4.80446 2.16893 -0.005367 0.001275 -0.006751
1.64524 0.97352 16.07089 -0.000528 -0.001446 0.003729
3.91723 10.74146 4.50064 -0.010170 -0.006268 -0.001794
0.22123 8.00332 10.18688 -0.002351 -0.007904 0.022306
1.76060 7.63136 17.04948 -0.018603 0.003859 0.017642
16.02631 8.77033 9.17131 -0.007052 0.003513 -0.001324
6.96047 0.80548 16.44700 -0.000534 0.007537 0.002291
5.90343 2.96772 16.45204 -0.010322 -0.010134 -0.005550
10.68137 3.42442 3.34504 0.001717 0.001406 0.002795
8.32739 10.11337 10.57964 0.014498 0.016224 -0.000488
7.02260 13.36183 0.42454 0.005202 -0.009058 -0.009151
10.75677 16.86663 12.26888 -0.003912 0.005723 0.018924
15.29983 4.12595 0.47051 0.019595 0.005443 0.000598
16.04732 3.80813 13.11672 0.002733 0.002929 -0.005313
0.61703 9.55177 6.01778 -0.006169 0.005624 -0.012650
13.29517 10.76370 2.36844 -0.003770 -0.004940 -0.023880
12.10513 7.65651 8.47781 0.007008 0.009833 0.014331
12.54237 6.37109 7.31785 0.014894 -0.018411 -0.003156
13.09542 14.30101 4.11940 0.006251 -0.009712 0.002946
0.54613 15.53515 3.10000 -0.013974 0.003888 -0.016486
13.74015 12.16678 4.91364 -0.003004 0.009986 -0.002900
0.90862 1.01517 2.46015 0.010106 -0.000673 -0.010017
1.87512 3.64393 0.50302 0.003924 0.001207 -0.002779
3.24349 4.96661 6.01924 -0.008110 -0.003520 0.000173
2.78988 3.00427 7.30918 0.009605 0.001818 0.008544
5.98043 6.10663 10.70371 -0.002769 -0.001221 -0.005252
16.15197 9.78001 0.89955 -0.005356 -0.008505 -0.002075
2.40634 8.17432 2.62187 0.001352 0.004746 -0.004314
2.23027 8.29784 6.67550 -0.004826 0.007589 0.005580
2.89622 11.35400 13.71961 -0.005754 0.005449 -0.005182
5.78558 9.61177 11.68137 0.011591 -0.003004 0.002018
0.61804 8.18139 14.59837 0.001150 0.004909 0.000047
0.85102 12.59065 2.29962 0.019557 -0.006932 -0.008886
5.87093 14.88924 14.26384 -0.010170 0.009912 0.010145
2.70159 14.46071 11.90081 0.001753 -0.005358 -0.012142
3.09111 11.88146 16.39325 -0.003177 0.004171 -0.005738
10.70660 6.10160 3.69779 0.008959 0.000566 0.010445
11.26504 5.49197 10.78393 0.001932 -0.002866 0.011292
8.42809 3.90917 15.09404 -0.002707 0.003968 0.005052
11.16134 11.12497 5.67642 -0.006702 -0.004797 -0.000779
5.84567 8.37943 7.51181 -0.003903 -0.004129 0.004912
6.79659 5.69419 15.49507 -0.000382 0.012006 0.003075
6.40138 11.46401 9.25142 0.003934 0.015940 0.008615
9.36183 11.94925 15.66290 -0.001513 -0.000103 -0.006166
16.74537 1.09166 5.21481 -0.012667 -0.004101 -0.000786
15.14684 1.44952 2.67500 0.003219 0.021436 -0.003266
14.51070 3.35084 8.03416 0.001570 -0.006319 0.003059
12.29849 1.81290 6.58227 0.008095 0.001572 0.001754
11.90508 16.72625 9.30207 -0.005088 0.004040 0.004985
15.84730 5.83506 14.52066 -0.021011 0.005890 -0.011564
13.30122 0.90840 14.60813 -0.001393 -0.006777 0.007329
13.52176 9.21499 13.06452 0.001694 0.006067 -0.007702
11.53179 11.36101 16.49207 -0.001757 0.008033 0.015439
15.08290 15.18802 5.87268 0.005660 -0.001404 -0.000839
12.34798 13.89131 2.05510 0.009360 0.017871 -0.013057
16.62124 13.56280 13.15261 0.000289 0.011598 0.006386
2.37217 1.03831 1.51532 -0.009522 -0.010524 0.008324
1.05067 3.64566 16.09497 0.004729 0.002326 0.012350
3.50695 5.62301 4.41595 -0.001592 -0.003163 0.008223
3.92450 2.61655 8.58281 -0.000223 0.008291 -0.009315
5.20170 4.94287 9.65036 -0.003126 0.006326 -0.002716
16.48642 8.53338 2.06695 0.000510 0.004100 -0.008247
3.26798 9.21402 1.50801 -0.000751 -0.007291 0.003441
3.20299 8.15383 8.12305 -0.011697 0.001106 -0.007177
4.06938 11.91625 12.51853 -0.009133 -0.002810 0.010403
7.15107 9.32882 12.69918 -0.014054 0.003801 -0.004541
16.96427 9.60580 15.36017 0.008204 -0.010000 0.000677
2.49245 12.22519 1.87494 -0.011399 0.000851 0.004199
4.30255 15.48000 14.73930 0.008653 -0.009766 -0.012172
3.58172 14.89894 10.45551 -0.001992 -0.011818 0.000830
3.68669 13.35767 17.06340 0.003675 -0.005891 0.003790
11.41930 5.51853 5.17951 0.004676 -0.000798 -0.008396
11.74452 5.74763 12.45589 0.004318 0.006887 -0.002589
8.87313 3.10162 16.63211 0.004328 0.007559 -0.002117
9.57369 10.85875 6.32714 0.016443 0.008585 -0.013639
5.25887 6.97343 8.32954 0.001041 0.001663 0.005195
7.27144 7.30189 15.09306 -0.001939 -0.007214 -0.003060
5.99631 12.82111 10.27870 0.002542 -0.002581 -0.003548
8.24243 12.69786 14.59102 0.006733 -0.000839 0.003928
15.04554 0.65181 5.33274 0.016326 0.007208 -0.004787
16.24230 2.77491 2.37981 0.003665 -0.004067 0.000489
15.05776 2.46790 9.42716 0.009327 0.004213 -0.000016
11.54334 3.12311 7.43296 0.009706 -0.005050 -0.004072
12.05013 0.48430 10.77608 -0.003555 -0.005434 -0.008098
14.28084 5.97719 13.76780 0.002740 -0.001660 0.010472
13.14639 16.48866 15.34983 -0.005230 0.002457 -0.002566
14.96532 9.02140 12.08301 -0.015750 0.000985 0.019336
10.75030 12.37794 0.53486 0.000979 -0.006596 0.002259
16.40260 14.55992 4.85802 -0.003414 0.003039 -0.006008
13.65972 14.84527 1.45905 0.001740 -0.005414 0.006474
0.22009 14.69912 14.29085 -0.001519 -0.002886 -0.002150
6.46196 4.19589 7.20020 -0.005662 0.000534 -0.003328
7.35534 3.24184 6.02014 0.000241 -0.008154 -0.001102
7.46685 5.00346 5.98901 -0.004338 0.002193 -0.004958
3.56135 3.12902 15.11098 0.000611 0.006066 -0.003885
2.47062 2.02621 14.22651 -0.009237 -0.001086 -0.006611
3.52010 1.39982 15.52004 0.001747 -0.004518 0.000602
3.32987 7.04919 16.29503 -0.006083 0.004998 0.000819
2.49243 6.45015 14.82947 -0.010680 -0.000700 -0.005964
3.54681 5.36868 15.78336 -0.009795 -0.005863 -0.002400
5.14492 8.91263 16.18595 -0.012833 0.004362 -0.007827
4.89987 10.66105 16.36653 -0.009803 -0.000182 -0.003355
3.60808 9.63666 15.68297 0.000852 -0.001126 0.004712
0.38693 16.21734 6.39262 0.002633 0.002176 0.003358
2.06746 16.65704 6.74985 -0.001589 0.006927 0.005181
1.69732 15.29296 5.66757 -0.001683 -0.002013 0.010151
6.19999 7.42285 3.55494 -0.001930 0.001476 -0.007867
7.05121 6.73596 4.94713 -0.000525 -0.009483 0.003565
7.95460 7.40444 3.58019 0.002128 -0.002808 -0.010875
6.93913 9.68419 16.15033 0.015900 0.000475 0.007094
7.73995 10.50654 14.78122 0.002521 -0.001175 0.006456
8.60574 10.19539 16.27937 0.006045 -0.001045 0.003397
7.20369 14.79225 1.20801 0.006723 0.006158 0.005035
6.69377 16.49838 0.99267 0.005934 0.003508 -0.001669
8.42650 16.11516 1.31735 0.003504 0.003204 -0.004658
16.11157 15.91752 7.67893 -0.005693 -0.005305 -0.009716
15.60825 16.69425 9.16643 -0.007876 0.003727 -0.006742
14.44612 16.49396 7.83955 -0.010234 -0.004238 -0.002585
12.17641 4.41323 2.49495 -0.002128 0.002499 0.006005
13.57480 5.53351 2.38237 -0.007375 -0.001915 0.001192
12.58565 5.17794 0.93850 0.000150 -0.000482 0.001141
16.89792 15.72438 16.79547 0.006700 -0.003339 0.000276
15.22591 15.09988 16.85293 0.004073 -0.009046 -0.005748
15.67174 16.50830 0.64431 0.008642 -0.001793 -0.006917
14.21681 2.03639 12.57847 0.000848 -0.005986 -0.007150
13.38918 3.09076 13.74996 0.001348 -0.003907 -0.005224
12.43860 1.91159 12.82490 0.005278 -0.010131 -0.005284
0.93906 7.53990 4.64533 -0.003338 0.006386 0.007238
1.39326 6.08236 3.73477 0.003860 -0.008310 -0.007882
16.85811 6.82370 3.48857 -0.003698 0.002170 -0.006403
14.50127 9.90902 4.13186 -0.001605 0.006562 -0.004678
15.29225 8.36837 4.53579 -0.006396 -0.007112 -0.000142
14.54019 9.33914 5.81397 -0.006635 -0.001836 0.009548
11.30442 14.37777 10.25437 -0.004024 -0.005769 0.000750
10.33638 12.91908 10.09527 -0.000258 -0.002242 -0.000977
10.38927 13.76041 11.63950 -0.002096 -0.001793 -0.001585
15.62426 13.91859 2.26662 -0.003976 0.003406 0.000470
15.97161 12.31125 2.93348 -0.006449 -0.005040 0.008546
14.52104 12.55325 1.95238 -0.000091 -0.001842 -0.004992
13.35234 14.41646 12.71029 0.006934 -0.013780 0.004319
12.96699 16.12735 12.96574 0.002116 0.006711 0.003990
11.73438 15.03056 12.34830 0.016329 -0.002941 -0.000155
3.45212 11.65395 6.29789 0.001260 0.000320 -0.009408
5.22562 11.60079 6.11311 -0.004430 0.002873 -0.006727
4.48411 11.45864 7.72780 0.000171 0.001408 -0.007735
9.13858 8.06425 9.42333 0.008162 0.002871 0.015160
8.05407 9.19227 8.58150 0.004871 -0.000408 0.001865
7.45495 8.22589 9.94952 0.008667 -0.005318 0.005579
13.29684 16.44394 4.03571 0.005907 -0.008484 0.004217
14.17624 17.02676 2.61255 0.016005 0.001614 -0.011710
12.92014 0.90347 3.37976 0.008099 0.011449 0.000240
13.61298 3.95189 6.20343 0.000003 -0.002853 0.003757
13.61085 4.75751 4.63586 -0.001033 -0.001800 -0.003235
12.82591 3.16877 4.80761 -0.009034 -0.006975 -0.002046
15.74173 6.68629 7.02323 0.005267 0.020115 0.034439
10.94978 6.33598 8.14887 -0.009302 -0.017039 0.012294
0.67726 9.22161 8.94927 0.002866 0.011128 -0.016071
16.04220 11.86328 11.11077 0.027344 -0.016776 0.051415
10.07482 9.17557 13.40971 0.001650 0.002086 -0.000353
9.09181 6.43451 16.41303 -0.005438 0.021503 0.044853
14.96242 6.91551 0.63942 -0.071676 0.052424 0.029169
10.61256 7.71150 15.43470 -0.009363 0.011923 -0.000064
11.99107 7.08470 14.47995 0.004981 -0.001769 -0.014007
10.83062 5.94895 15.20239 -0.003045 -0.014635 0.000402
-----------------------------------------------------------------------------------
total drift: 0.060053 -0.029880 0.069842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9787047360 eV
energy without entropy= -2280.0023915119 energy(sigma->0) = -2279.98660033
d Force = 0.8300626E-04[ 0.105E-04, 0.156E-03] d Energy = 0.7727412E-04 0.573E-05
d Force = 0.9583460E+00[ 0.958E+00, 0.958E+00] d Ewald = 0.9583459E+00 0.786E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6576933E-03 (-0.5262426E-01)
number of electron 1204.0000416 magnetization
augmentation part 54.0529189 magnetization
free energy = -0.227997936958E+04 energy without entropy= -0.228000306727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1049503E-02 (-0.1276808E-02)
number of electron 1204.0000417 magnetization
augmentation part 54.0532502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
0.8634
free energy = -0.227998041908E+04 energy without entropy= -0.228000411491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1066492E-03 (-0.3700205E-04)
number of electron 1204.0000417 magnetization
augmentation part 54.0531117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
1.1075 1.5054
free energy = -0.227998031243E+04 energy without entropy= -0.228000400756E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3977444E-04 (-0.2310126E-04)
number of electron 1204.0000417 magnetization
augmentation part 54.0529480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
1.9678 0.9138 0.9138
free energy = -0.227998027265E+04 energy without entropy= -0.228000396935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2324523E-06 (-0.4721249E-05)
number of electron 1204.0000417 magnetization
augmentation part 54.0529480 magnetization
free energy = -0.227998027242E+04 energy without entropy= -0.228000396983E+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 -89.4647 2 -89.9340 3 -90.2886 4 -88.6450 5 -89.5981
6 -88.8716 7 -89.9713 8 -89.2231 9 -89.2294 10 -88.7964
11 -89.0200 12 -88.8211 13 -89.3749 14 -88.6922 15 -88.5549
16 -89.8201 17 -89.8716 18 -90.1026 19 -90.9758 20 -89.5603
21 -88.6149 22 -89.4344 23 -88.9678 24 -88.1583 25 -90.0833
26 -89.0273 27 -89.2738 28 -90.0251 29 -89.0606 30 -89.1313
31 -87.6334 32 -89.1132 33 -89.3024 34 -89.1219 35 -89.9684
36 -88.8089 37 -88.5163 38 -89.2608 39 -87.9345 40 -90.6124
41 -91.3405 42 -90.9191 43 -90.0728 44 -88.9614 45 -89.8240
46 -89.1587 47 -90.0704 48 -88.5101 49 -90.4559 50 -89.1134
51 -88.8411 52 -89.2718 53 -88.5117 54 -89.3205 55 -89.4327
56 -89.2401 57 -89.2049 58 -88.9396 59 -89.0119 60 -89.3661
61 -89.4367 62 -89.4325 63 -89.6707 64 -89.7459 65 -88.0487
66 -90.3740 67 -90.1581 68 -89.2635 69 -89.7814 70 -54.0103
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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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26.679 37.233 0.003 0.016 -0.019 0.006 0.030 -0.037
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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 1014.70409 1014.70409 1014.70409
Ewald -5210.93753 -8402.29728 -4989.23475 643.85068 -1723.83208 941.51997
Hartree 13024.50122 10397.67903 12469.97623 412.66077 -1729.25662 452.60511
E(xc) -4968.32944 -4969.88160 -4966.98895 1.45357 0.60227 1.37371
Local -22774.11507-16999.24396-22359.69637 -1022.76304 3505.89430 -1318.71091
n-local -577.69419 -579.49343 -539.32800 -12.36653 -3.65834 6.79106
augment 254.95436 256.41883 245.58869 0.64916 -2.28080 -5.08419
Kinetic 19051.91418 19123.39990 18901.74278 -20.06954 -37.76593 -105.43747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -185.0023657 -158.7144203 -223.2362779 3.4150629 9.7027940 -26.9427313
in kB -59.0571399 -50.6654047 -71.2623108 1.0901690 3.0973618 -8.6007584
external PRESSURE = -60.3282851 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.171E+02 0.171E+02 0.266E+02 -.984E-12 0.504E-12 -.108E-11 0.171E+02 -.171E+02 -.265E+02 -.147E-02 -.166E-01 -.367E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68349 1.48090 17.07076 0.007391 -0.008891 -0.006169
4.48457 1.47340 6.58921 0.001574 -0.001357 0.008018
16.79117 4.72301 0.69005 0.013695 0.001175 -0.008984
5.30606 4.12012 5.05325 -0.009067 0.009876 0.004920
1.69439 1.81436 9.00837 0.003045 -0.003582 -0.005035
4.79758 1.79602 13.45485 -0.001525 -0.008311 0.006333
1.63154 4.66813 10.61051 -0.002554 -0.004284 0.019402
4.60849 4.61619 11.99535 -0.009255 0.014737 -0.011775
0.30430 7.88474 17.00687 0.001541 -0.005923 0.012771
4.32232 7.12870 6.14972 -0.000176 0.000723 0.007964
1.15637 10.23416 2.22822 -0.001726 -0.002924 -0.007529
4.18304 9.48826 3.76488 -0.002280 -0.010381 0.001518
1.47007 6.44231 7.93783 0.006558 0.007791 -0.007703
4.93146 6.83767 14.42482 0.001833 0.006442 0.012820
5.05580 9.97832 13.85912 0.001153 0.001614 -0.001079
1.37755 13.25184 0.05417 0.000284 -0.001541 -0.005682
4.47088 13.77733 7.05257 0.002266 -0.007190 0.014168
1.67477 15.88296 2.19495 -0.009657 -0.007555 0.004695
4.10853 15.98249 4.65245 -0.016149 0.009372 -0.008598
1.46682 14.59695 7.98211 0.001641 -0.003539 -0.012664
4.40770 13.02579 14.78661 -0.000402 -0.004107 -0.011090
1.60223 16.18451 10.72363 -0.002697 0.006421 0.020398
4.62240 15.86343 12.37774 0.011370 -0.021844 -0.008597
6.87091 2.10408 15.69910 -0.000328 0.005992 -0.001974
9.93748 1.59482 6.53856 0.005581 -0.001297 0.005388
7.02086 5.23144 2.94131 0.011935 0.015350 -0.003347
9.70147 4.05712 4.27920 0.013376 -0.001641 -0.004175
7.23403 1.45260 8.43452 0.001267 -0.001191 -0.020218
9.83042 2.04011 14.61894 0.010791 0.005943 0.005413
7.48592 4.33515 9.99328 -0.004980 -0.000110 0.005410
9.75538 4.37289 12.44010 -0.006810 -0.004375 -0.004956
7.18930 6.99914 0.32868 0.010540 -0.000386 -0.013274
9.93909 7.34867 5.65753 0.007437 0.001704 -0.000419
6.95156 9.88633 2.01436 -0.006103 0.017211 0.000571
9.69399 10.17204 3.89230 0.016958 0.016482 0.003757
7.61456 6.85215 7.90421 -0.003255 0.004409 -0.001066
7.60216 11.17572 11.31550 -0.009928 0.002844 -0.002354
10.22133 11.37291 12.86704 -0.003620 -0.011610 0.004232
7.15364 12.18965 16.60932 0.008546 -0.005720 -0.003614
10.19727 13.24443 6.58557 -0.003904 -0.008653 0.004447
7.08419 15.96886 3.32911 0.002840 -0.000400 0.025846
9.94494 15.98237 4.70129 0.008134 0.003896 -0.007494
7.43816 13.64428 8.62053 -0.001555 -0.004252 -0.005143
10.18086 13.78857 14.77058 -0.003296 0.009071 0.022447
7.32538 16.13925 10.60334 0.002824 -0.003878 -0.000700
9.54352 16.50553 13.01728 0.005690 0.019769 -0.000281
12.27708 1.15041 16.72053 -0.002622 -0.000467 -0.008997
15.88724 1.31250 7.52529 0.012926 0.000462 0.008311
14.00178 3.25486 1.48971 -0.003550 -0.008900 -0.005952
15.30844 2.98913 4.65423 -0.002178 0.000500 -0.001956
12.84830 1.79741 8.96555 0.001275 -0.014098 -0.009103
15.38287 0.14857 15.57569 -0.002516 0.005639 0.021328
12.96004 3.86279 11.43450 0.013099 -0.000102 0.010173
15.82054 5.01758 12.27056 -0.003105 0.012442 -0.000602
13.19661 8.02158 16.96767 0.024801 -0.012465 0.002382
16.91199 5.51797 5.57879 0.006370 0.000080 -0.002140
12.07897 10.55697 1.53859 -0.004058 0.019061 0.010933
16.71727 10.30633 5.16420 -0.004110 -0.010155 -0.010584
15.21776 8.17012 14.39268 0.009184 -0.007849 -0.005583
12.30039 12.14038 11.09728 0.007980 0.012141 -0.000098
14.86014 11.26699 12.94130 0.005293 0.001792 -0.009429
12.56419 13.57414 16.83428 0.005932 0.000785 -0.009009
15.95980 13.07516 6.79602 -0.013955 0.007122 0.012891
11.89369 16.26043 2.01574 0.003431 -0.000642 0.007870
14.28299 13.41824 4.30953 0.011956 0.010221 -0.001551
13.11261 13.25472 8.49246 0.003712 -0.002935 -0.013404
15.58690 13.28003 15.27459 0.003532 0.009125 0.002117
13.57068 15.77128 10.67921 0.011991 0.008422 0.015937
16.10714 15.95113 12.74032 0.011027 -0.006309 -0.015654
1.36409 0.56774 1.55464 -0.011671 -0.003244 0.004666
0.90714 3.41608 0.01846 -0.008517 0.006249 -0.001437
4.01060 5.42916 5.37821 0.003307 0.000429 0.002802
3.21213 2.14805 7.87422 -0.005187 0.001712 -0.001286
5.79218 5.02345 10.58360 0.008639 -0.002885 -0.003909
16.95919 9.11710 1.25607 0.008647 -0.002248 0.000164
2.76800 9.21191 2.49693 -0.004067 -0.001679 -0.001623
2.81418 7.56927 7.26907 0.008242 0.006377 -0.006182
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7.45551 8.22572 9.94974 0.003648 -0.004220 0.007385
13.29771 16.44372 4.03546 0.002271 -0.006101 0.001732
14.17740 17.02703 2.61257 -0.007309 -0.000138 -0.004040
12.92094 0.90371 3.37966 0.006213 0.007337 0.000615
13.61246 3.95178 6.20321 0.004162 -0.002014 0.008529
13.61002 4.75723 4.63592 0.003115 0.003552 -0.005723
12.82466 3.16941 4.80811 -0.000266 -0.005717 -0.001650
15.74100 6.68624 7.02359 -0.005950 -0.018482 -0.021093
10.94959 6.33592 8.14885 0.002977 -0.003093 0.004175
0.67697 9.22118 8.94835 0.000912 0.001517 -0.012736
16.04392 11.86300 11.11201 0.008079 0.014010 -0.038911
10.07496 9.17553 13.40981 0.001646 -0.000151 -0.003061
9.09283 6.43467 16.41409 0.007622 -0.005837 0.000073
14.96126 6.91619 0.64048 0.045840 -0.034201 -0.028809
10.61192 7.71140 15.43419 -0.002485 0.005248 0.000414
11.99107 7.08431 14.48005 0.000887 -0.003271 -0.006443
10.82977 5.94859 15.20174 0.002509 -0.009506 0.005364
-----------------------------------------------------------------------------------
total drift: 0.062017 -0.030801 0.078594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9802724221 eV
energy without entropy= -2280.0039698338 energy(sigma->0) = -2279.98817156
d Force = 0.1564578E-02[ 0.118E-04, 0.312E-02] d Energy = 0.1567686E-02-0.311E-05
d Force = 0.3273803E+01[ 0.327E+01, 0.328E+01] d Ewald = 0.3273806E+01-0.289E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001568 1 .order -0.001565 -0.003117 -0.000012
(g-gl).g = 0.504E-02 g.g = 0.500E-02 gl.gl = 0.627E-02
g(Force) = 0.500E-02 g(Stress)= 0.000E+00 ortho = 0.785E-04
gamma = 0.80401
trial = 0.61592
opt step = 0.61826 (harmonic = 0.61826) maximal distance =0.00174361
next E = -2279.980269 (d E = -0.00156)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9113865E-07 (-0.3284045E-05)
number of electron 1204.0000417 magnetization
augmentation part 54.0529768 magnetization
free energy = -0.227998027256E+04 energy without entropy= -0.228000397041E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1652370E-06 (-0.3487764E-06)
number of electron 1204.0000417 magnetization
augmentation part 54.0529768 magnetization
free energy = -0.227998027240E+04 energy without entropy= -0.228000397050E+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 -89.4646 2 -89.9342 3 -90.2884 4 -88.6454 5 -89.5982
6 -88.8717 7 -89.9713 8 -89.2232 9 -89.2291 10 -88.7965
11 -89.0198 12 -88.8211 13 -89.3749 14 -88.6921 15 -88.5547
16 -89.8199 17 -89.8717 18 -90.1027 19 -90.9762 20 -89.5604
21 -88.6148 22 -89.4344 23 -88.9678 24 -88.1583 25 -90.0835
26 -89.0277 27 -89.2740 28 -90.0253 29 -89.0606 30 -89.1314
31 -87.6334 32 -89.1133 33 -89.3025 34 -89.1219 35 -89.9684
36 -88.8090 37 -88.5163 38 -89.2609 39 -87.9344 40 -90.6124
41 -91.3407 42 -90.9194 43 -90.0729 44 -88.9614 45 -89.8241
46 -89.1588 47 -90.0704 48 -88.5102 49 -90.4558 50 -89.1134
51 -88.8412 52 -89.2716 53 -88.5117 54 -89.3203 55 -89.4329
56 -89.2399 57 -89.2049 58 -88.9395 59 -89.0118 60 -89.3661
61 -89.4365 62 -89.4324 63 -89.6708 64 -89.7460 65 -88.0487
66 -90.3741 67 -90.1578 68 -89.2634 69 -89.7812 70 -54.0107
71 -54.2320 72 -52.8098 73 -53.3786 74 -52.8227 75 -53.2913
76 -53.0423 77 -53.0309 78 -54.7254 79 -52.6943 80 -52.9332
81 -53.3399 82 -53.1991 83 -52.8724 84 -52.7923 85 -53.0466
86 -53.1763 87 -52.2097 88 -52.4357 89 -53.6318 90 -53.0516
91 -52.7679 92 -53.3530 93 -51.8486 94 -53.3499 95 -54.1677
96 -52.8254 97 -53.3762 98 -53.0743 99 -53.3348 100 -53.2241
101 -54.3603 102 -53.1163 103 -53.0594 104 -53.1164 105 -53.3336
106 -53.3132 107 -52.5456 108 -52.8506 109 -52.6913 110 -52.5027
111 -53.1028 112 -52.3927 113 -51.5542 114 -54.5092 115 -52.8011
116 -53.7051 117 -53.1429 118 -52.6190 119 -53.3259 120 -52.8432
121 -52.7626 122 -53.1282 123 -52.6220 124 -53.0900 125 -52.6052
126 -53.5766 127 -53.3554 128 -54.0385 129 -75.2815 130 -75.0210
131 -75.2692 132 -75.4033 133 -75.0471 134 -75.3548 135 -74.8935
136 -75.2050 137 -75.6734 138 -76.4923 139 -75.1549 140 -74.9041
141 -75.5409 142 -75.5404 143 -74.5952 144 -75.6601 145 -75.9520
146 -75.6292 147 -75.9518 148 -77.2541 149 -76.0696 150 -75.5216
151 -75.5019 152 -75.3074 153 -75.1051 154 -75.1797 155 -75.5257
156 -75.5207 157 -75.2618 158 -75.6088 159 -75.5455 160 -75.4120
161 -74.3572 162 -75.1419 163 -71.5046 164 -74.4026 165 -74.9594
166 -74.9694 167 -75.3084 168 -74.8238 169 -75.3709 170 -74.9909
171 -75.2241 172 -74.8733 173 -75.2381 174 -74.9106 175 -75.1314
176 -75.1055 177 -74.6406 178 -73.4967 179 -76.0381 180 -75.9848
181 -76.0798 182 -77.2311 183 -75.6273 184 -75.5150 185 -75.1722
186 -75.3793 187 -75.0600 188 -75.3558 189 -74.1512 190 -75.8129
191 -76.4685 192 -75.6926 193 -74.8638 194 -75.4776 195 -74.9997
196 -75.3654 197 -75.4435 198 -75.3980 199 -75.4765 200 -75.3347
201 -75.2380 202 -75.0944 203 -75.4555 204 -75.3799 205 -75.4064
206 -75.3337 207 -75.1490 208 -75.6020 209 -75.5810 210 -75.3617
211 -75.4074 212 -75.4936 213 -75.3327 214 -75.2990 215 -75.5051
216 -75.1408 217 -36.7657 218 -35.7923 219 -35.1299 220 -36.9607
221 -35.7398 222 -37.0482 223 -35.1343 224 -35.0305 225 -35.4318
226 -34.8959 227 -33.9545 228 -35.2620 229 -37.6370 230 -35.2021
231 -35.4067 232 -35.3883 233 -36.6299 234 -36.6145 235 -35.5881
236 -35.9747 237 -35.3949 238 -37.6371 239 -37.9668 240 -36.8990
241 -37.1492 242 -36.6958 243 -37.0570 244 -36.9948 245 -37.0019
246 -36.5500 247 -36.7774 248 -37.1993 249 -37.0616 250 -36.5462
251 -36.8605 252 -36.8887 253 -37.0653 254 -36.1664 255 -36.1015
256 -36.8518 257 -36.9790 258 -36.4246 259 -37.1131 260 -36.0612
261 -37.3198 262 -38.0508 263 -36.8342 264 -37.2237 265 -36.9578
266 -37.0843 267 -37.1265 268 -36.9929 269 -36.8177 270 -37.1914
271 -37.2759 272 -36.9260 273 -37.7136 274 -37.9226 275 -36.9471
276 -37.1607 277 -36.8071 278 -37.2026 279 -36.9255 280 -37.0251
281 -36.4723 282 -36.5860 283 -37.2169 284 -37.0566 285 -36.7170
286 -36.7777 287 -36.8022 288 -37.0887 289 -36.1440 290 -36.5837
291 -36.8629 292 -36.9774 293 -36.3339 294 -37.0418 295 -36.0855
296 -37.3811 297 -38.2053 298 -36.8777 299 -37.0925 300 -36.8946
301 -37.0993 302 -37.2369 303 -36.9934 304 -36.9776 305 -37.1479
306 -37.3896 307 -37.1413 308 -36.5504 309 -36.5259 310 -36.6395
311 -36.7521 312 -36.6916 313 -36.7759 314 -36.5730 315 -36.5855
316 -36.6306 317 -36.2959 318 -36.1642 319 -36.4786 320 -37.0317
321 -36.9389 322 -37.1232 323 -36.3167 324 -36.4259 325 -36.3928
326 -35.5143 327 -35.5029 328 -35.4894 329 -37.6703 330 -38.0568
331 -38.0162 332 -36.8328 333 -36.6882 334 -36.8045 335 -37.5339
336 -37.4120 337 -37.1527 338 -37.1004 339 -37.1009 340 -37.2691
341 -36.4641 342 -36.5517 343 -36.4254 344 -37.1439 345 -37.1940
346 -37.2282 347 -36.6267 348 -36.6496 349 -36.6026 350 -36.6712
351 -36.5755 352 -36.5213 353 -36.9798 354 -36.9203 355 -36.8951
356 -36.5113 357 -36.6105 358 -36.4653 359 -36.8186 360 -36.8382
361 -36.9780 362 -36.4101 363 -36.5048 364 -36.4857 365 -37.3780
366 -37.5788 367 -37.5069 368 -37.1092 369 -37.1753 370 -37.2896
371 -39.1600 372 -36.6762 373 -36.9844 374 -39.7287 375 -39.5469
376 -38.9193 377 -39.7281 378 -36.3127 379 -36.4727 380 -36.1755
E-fermi : 0.8184 XC(G=0): -7.2190 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6394 2.00000
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3 -20.6431 2.00000
4 -20.4985 2.00000
5 -20.4881 2.00000
6 -20.3894 2.00000
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15 -20.0819 2.00000
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24 -19.7054 2.00000
25 -19.6846 2.00000
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27 -19.6431 2.00000
28 -19.6266 2.00000
29 -19.6029 2.00000
30 -19.6019 2.00000
31 -19.5694 2.00000
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36 -19.4308 2.00000
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52 -19.1113 2.00000
53 -19.0928 2.00000
54 -19.0702 2.00000
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58 -19.0058 2.00000
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94 -12.8293 2.00000
95 -12.7511 2.00000
96 -12.7202 2.00000
97 -12.7147 2.00000
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99 -12.6050 2.00000
100 -12.5440 2.00000
101 -12.5083 2.00000
102 -12.4666 2.00000
103 -12.4463 2.00000
104 -12.4043 2.00000
105 -12.3823 2.00000
106 -12.3552 2.00000
107 -12.3225 2.00000
108 -12.2921 2.00000
109 -12.2698 2.00000
110 -12.2496 2.00000
111 -12.2079 2.00000
112 -12.2022 2.00000
113 -12.1747 2.00000
114 -12.1225 2.00000
115 -12.1175 2.00000
116 -12.0857 2.00000
117 -12.0828 2.00000
118 -12.0430 2.00000
119 -12.0254 2.00000
120 -11.9753 2.00000
121 -11.9605 2.00000
122 -11.9255 2.00000
123 -11.8964 2.00000
124 -11.8916 2.00000
125 -11.8667 2.00000
126 -11.8474 2.00000
127 -11.8215 2.00000
128 -11.8118 2.00000
129 -11.8063 2.00000
130 -11.7670 2.00000
131 -11.7385 2.00000
132 -11.7072 2.00000
133 -11.6979 2.00000
134 -11.6565 2.00000
135 -11.5993 2.00000
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137 -11.5698 2.00000
138 -11.5550 2.00000
139 -11.5015 2.00000
140 -11.4910 2.00000
141 -11.4287 2.00000
142 -11.3885 2.00000
143 -11.3696 2.00000
144 -11.2969 2.00000
145 -11.1469 2.00000
146 -11.0335 2.00000
147 -11.0235 2.00000
148 -10.6111 2.00000
149 -10.4561 2.00000
150 -10.3585 2.00000
151 -10.1250 2.00000
152 -10.0773 2.00000
153 -10.0384 2.00000
154 -9.8592 2.00000
155 -9.8114 2.00000
156 -9.7954 2.00000
157 -9.7558 2.00000
158 -9.6253 2.00000
159 -9.5777 2.00000
160 -9.4646 2.00000
161 -9.4537 2.00000
162 -9.3774 2.00000
163 -9.3547 2.00000
164 -9.3113 2.00000
165 -9.2798 2.00000
166 -9.1742 2.00000
167 -9.1565 2.00000
168 -9.1375 2.00000
169 -9.0536 2.00000
170 -8.9623 2.00000
171 -8.9456 2.00000
172 -8.8976 2.00000
173 -8.8566 2.00000
174 -8.8088 2.00000
175 -8.7750 2.00000
176 -8.7066 2.00000
177 -8.6673 2.00000
178 -8.6211 2.00000
179 -8.5605 2.00000
180 -8.4237 2.00000
181 -8.3775 2.00000
182 -8.3052 2.00000
183 -8.2537 2.00000
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186 -8.1485 2.00000
187 -8.0735 2.00000
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194 -7.7574 2.00000
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199 -7.5655 2.00000
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208 -7.2684 2.00000
209 -7.2436 2.00000
210 -7.2251 2.00000
211 -7.1839 2.00000
212 -7.1628 2.00000
213 -7.1161 2.00000
214 -7.0992 2.00000
215 -7.0666 2.00000
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218 -6.9642 2.00000
219 -6.9373 2.00000
220 -6.9015 2.00000
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224 -6.7227 2.00000
225 -6.6814 2.00000
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230 -6.5846 2.00000
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242 -6.1060 2.00000
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245 -6.0235 2.00000
246 -6.0123 2.00000
247 -5.9876 2.00000
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251 -5.8656 2.00000
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256 -5.7327 2.00000
257 -5.7194 2.00000
258 -5.7105 2.00000
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290 -5.1968 2.00000
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305 -5.0079 2.00000
306 -4.9967 2.00000
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310 -4.9376 2.00000
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315 -4.8708 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5210.95308 -8402.29508 -4989.23383 643.84530 -1723.82558 941.51920
Hartree 13024.45229 10397.70984 12469.99306 412.64972 -1729.24566 452.60618
E(xc) -4968.33037 -4969.88186 -4966.98927 1.45360 0.60226 1.37374
Local -22774.02493-16999.29567-22359.72208 -1022.74360 3505.87309 -1318.71220
n-local -577.68933 -579.49455 -539.32653 -12.36582 -3.65865 6.79126
augment 254.95480 256.41818 245.58844 0.64911 -2.28087 -5.08428
Kinetic 19051.92297 19123.38765 18901.73922 -20.06836 -37.76762 -105.43722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -184.9635726 -158.7473869 -223.2469001 3.4199510 9.6969718 -26.9433071
in kB -59.0447562 -50.6759284 -71.2657017 1.0917294 3.0955032 -8.6009422
external PRESSURE = -60.3287954 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.171E+02 0.171E+02 0.266E+02 -.504E-12 -.183E-11 0.622E-12 0.172E+02 -.171E+02 -.265E+02 0.642E-02 -.951E-02 -.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68349 1.48090 17.07076 0.007369 -0.008820 -0.006466
4.48457 1.47339 6.58921 0.001553 -0.001335 0.008165
16.79117 4.72301 0.69006 0.013867 0.001292 -0.009091
5.30606 4.12012 5.05325 -0.009169 0.009941 0.004934
1.69439 1.81436 9.00837 0.003124 -0.003714 -0.004798
4.79758 1.79602 13.45485 -0.001690 -0.008281 0.006521
1.63155 4.66813 10.61051 -0.002924 -0.004120 0.019449
4.60850 4.61619 11.99535 -0.009235 0.014871 -0.011602
0.30430 7.88474 17.00687 0.001627 -0.005979 0.012809
4.32232 7.12870 6.14972 -0.000224 0.000804 0.007981
1.15637 10.23417 2.22822 -0.001817 -0.003027 -0.007687
4.18303 9.48826 3.76488 -0.002351 -0.010262 0.001337
1.47007 6.44231 7.93783 0.006126 0.007742 -0.007581
4.93146 6.83767 14.42482 0.001630 0.006545 0.012963
5.05580 9.97832 13.85911 0.001041 0.001790 -0.000776
1.37755 13.25184 0.05418 0.000071 -0.001741 -0.006068
4.47088 13.77733 7.05256 0.002367 -0.007382 0.014337
1.67476 15.88296 2.19495 -0.009923 -0.007677 0.004399
4.10853 15.98249 4.65244 -0.016311 0.009233 -0.008473
1.46681 14.59695 7.98211 0.001579 -0.003348 -0.012606
4.40770 13.02579 14.78661 -0.000529 -0.004231 -0.011110
1.60223 16.18451 10.72363 -0.002892 0.006503 0.020614
4.62240 15.86343 12.37774 0.011244 -0.022042 -0.008414
6.87091 2.10408 15.69910 -0.000251 0.006101 -0.001689
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3.56105 3.12919 15.11080 0.004637 0.004762 -0.004496
2.46986 2.02640 14.22723 0.009186 -0.000400 -0.001992
3.52008 1.39992 15.51984 0.005028 -0.004055 0.000173
3.32921 7.04925 16.29470 -0.002606 0.004223 0.000009
2.49094 6.44990 14.82991 0.013039 0.000773 0.000539
3.54570 5.36851 15.78323 -0.006649 -0.001092 -0.002822
5.14425 8.91266 16.18553 -0.006995 0.000211 -0.003801
4.89919 10.66111 16.36633 -0.004936 0.003532 -0.000459
3.60749 9.63658 15.68348 0.012157 0.001013 0.001434
0.38729 16.21763 6.39240 0.005805 -0.002587 0.005706
2.06715 16.65709 6.74987 0.001711 0.005959 0.006571
1.69728 15.29289 5.66832 0.004221 -0.011381 -0.004087
6.20013 7.42270 3.55470 -0.002845 -0.000523 -0.007026
7.05118 6.73551 4.94659 -0.000911 -0.011012 0.018558
7.95429 7.40377 3.57973 0.004605 -0.001796 -0.009716
6.94037 9.68391 16.15092 0.008104 -0.002298 0.006599
7.74034 10.50621 14.78158 0.002248 -0.000167 -0.007127
8.60655 10.19510 16.27910 -0.000234 0.003133 0.000813
7.20424 14.79284 1.20770 0.002463 -0.009072 0.003534
6.69464 16.49791 0.99263 -0.010692 0.016925 -0.011819
8.42632 16.11505 1.31630 0.010612 0.005062 -0.001121
16.11083 15.91762 7.67867 -0.001504 -0.006928 -0.008887
15.60771 16.69441 9.16595 -0.002988 0.003293 0.015802
14.44567 16.49334 7.83982 -0.004156 0.001301 -0.002499
12.17572 4.41408 2.49515 0.003108 -0.001210 0.002677
13.57433 5.53335 2.38233 -0.002966 0.000251 0.001873
12.58516 5.17819 0.93892 -0.000331 0.000409 -0.006132
16.89834 15.72402 16.79598 -0.004708 0.003587 -0.002583
15.22656 15.10011 16.85259 0.001290 -0.007424 -0.004246
15.67237 16.50828 0.64424 0.003862 0.005226 0.004935
14.21693 2.03607 12.57844 -0.001187 -0.000445 -0.008538
13.38941 3.09020 13.74975 0.001992 0.004100 0.008029
12.43930 1.91119 12.82462 0.002561 -0.010026 -0.003260
0.93909 7.54001 4.64506 0.000722 0.017523 0.013451
1.39311 6.08281 3.73468 0.008023 -0.009996 -0.009852
16.85834 6.82377 3.48880 -0.010674 0.004574 -0.011796
14.50073 9.90886 4.13206 0.006758 0.003539 0.001627
15.29131 8.36808 4.53587 -0.003110 -0.003844 0.001202
14.53904 9.33876 5.81394 0.001481 0.000044 0.004633
11.30380 14.37718 10.25461 -0.000515 0.005622 -0.005540
10.33526 12.91950 10.09518 0.000288 -0.007055 -0.003727
10.38841 13.76049 11.63893 -0.005483 0.000177 0.007566
15.62434 13.91849 2.26654 -0.001232 0.010227 -0.001344
15.97125 12.31135 2.93369 -0.007398 -0.003048 0.008400
14.52117 12.55342 1.95236 -0.001629 -0.001757 -0.005370
13.35235 14.41616 12.71021 0.006698 -0.007499 0.001859
12.96685 16.12733 12.96579 0.003958 0.005980 0.001812
11.73466 15.03013 12.34902 0.012888 -0.002264 -0.002875
3.45261 11.65387 6.29759 0.005282 0.004723 -0.004344
5.22534 11.60069 6.11288 -0.002529 0.007196 -0.003986
4.48415 11.45830 7.72722 0.001954 -0.002214 0.008205
9.13904 8.06510 9.42457 -0.000085 0.000861 0.007836
8.05446 9.19206 8.58197 0.002573 0.010959 -0.004674
7.45551 8.22572 9.94974 0.003551 -0.004205 0.007512
13.29771 16.44372 4.03546 0.002279 -0.006250 0.001932
14.17740 17.02703 2.61257 -0.007196 -0.000153 -0.004123
12.92095 0.90371 3.37966 0.006138 0.007589 0.000671
13.61246 3.95178 6.20321 0.004160 -0.002009 0.008570
13.61002 4.75723 4.63592 0.003135 0.003599 -0.005756
12.82465 3.16941 4.80811 -0.000272 -0.005687 -0.001629
15.74099 6.68624 7.02359 -0.006100 -0.018795 -0.021527
10.94959 6.33592 8.14885 0.002881 -0.003131 0.004190
0.67697 9.22118 8.94835 0.001050 0.001630 -0.012866
16.04393 11.86299 11.11202 0.008066 0.014132 -0.039354
10.07497 9.17553 13.40981 0.001617 -0.000501 -0.003276
9.09284 6.43467 16.41410 0.007635 -0.005935 0.000111
14.96125 6.91620 0.64049 0.047160 -0.035197 -0.029456
10.61191 7.71140 15.43419 -0.002491 0.005234 0.000398
11.99107 7.08431 14.48005 0.000891 -0.003286 -0.006441
10.82977 5.94859 15.20174 0.002516 -0.009477 0.005361
-----------------------------------------------------------------------------------
total drift: 0.066663 -0.030453 0.082140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9802723982 eV
energy without entropy= -2280.0039705009 energy(sigma->0) = -2279.98817177
d Force = 0.8440268E-07[ 0.124E-06, 0.448E-07] d Energy =-0.2392335E-07 0.108E-06
d Force = 0.1243000E-01[ 0.124E-01, 0.124E-01] d Ewald = 0.1243000E-01-0.815E-09
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4774769E-03 (-0.3223746E-01)
number of electron 1204.0000412 magnetization
augmentation part 54.0517799 magnetization
free energy = -0.227998075004E+04 energy without entropy= -0.228000444687E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6608380E-03 (-0.7978688E-03)
number of electron 1204.0000412 magnetization
augmentation part 54.0514043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
0.8739
free energy = -0.227998141088E+04 energy without entropy= -0.228000510374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6789126E-04 (-0.1883899E-04)
number of electron 1204.0000412 magnetization
augmentation part 54.0515530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
1.0439 1.8156
free energy = -0.227998134299E+04 energy without entropy= -0.228000503494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2709430E-04 (-0.1582321E-04)
number of electron 1204.0000412 magnetization
augmentation part 54.0515508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.0204 0.9650 0.8320
free energy = -0.227998131589E+04 energy without entropy= -0.228000500789E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1524604E-06 (-0.3483092E-05)
number of electron 1204.0000412 magnetization
augmentation part 54.0515508 magnetization
free energy = -0.227998131605E+04 energy without entropy= -0.228000500777E+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 -89.4649 2 -89.9357 3 -90.2879 4 -88.6458 5 -89.5995
6 -88.8677 7 -89.9715 8 -89.2200 9 -89.2288 10 -88.7984
11 -89.0205 12 -88.8214 13 -89.3765 14 -88.6930 15 -88.5560
16 -89.8194 17 -89.8732 18 -90.1055 19 -90.9759 20 -89.5606
21 -88.6144 22 -89.4375 23 -88.9694 24 -88.1574 25 -90.0849
26 -89.0272 27 -89.2730 28 -90.0261 29 -89.0643 30 -89.1301
31 -87.6319 32 -89.1115 33 -89.3028 34 -89.1223 35 -89.9690
36 -88.8096 37 -88.5167 38 -89.2598 39 -87.9322 40 -90.6149
41 -91.3376 42 -90.9243 43 -90.0752 44 -88.9612 45 -89.8262
46 -89.1574 47 -90.0719 48 -88.5120 49 -90.4571 50 -89.1131
51 -88.8401 52 -89.2736 53 -88.5110 54 -89.3208 55 -89.4297
56 -89.2420 57 -89.2016 58 -88.9404 59 -89.0112 60 -89.3652
61 -89.4339 62 -89.4339 63 -89.6704 64 -89.7480 65 -88.0487
66 -90.3746 67 -90.1585 68 -89.2654 69 -89.7826 70 -54.0110
71 -54.2318 72 -52.8123 73 -53.3802 74 -52.8213 75 -53.2917
76 -53.0416 77 -53.0330 78 -54.7248 79 -52.6953 80 -52.9342
81 -53.3394 82 -53.1985 83 -52.8725 84 -52.7948 85 -53.0457
86 -53.1764 87 -52.2086 88 -52.4366 89 -53.6323 90 -53.0535
91 -52.7682 92 -53.3539 93 -51.8482 94 -53.3507 95 -54.1686
96 -52.8253 97 -53.3760 98 -53.0754 99 -53.3352 100 -53.2263
101 -54.3604 102 -53.1143 103 -53.0584 104 -53.1174 105 -53.3352
106 -53.3147 107 -52.5450 108 -52.8479 109 -52.6909 110 -52.5010
111 -53.1025 112 -52.3932 113 -51.5530 114 -54.5056 115 -52.8033
116 -53.7044 117 -53.1443 118 -52.6187 119 -53.3295 120 -52.8438
121 -52.7614 122 -53.1292 123 -52.6216 124 -53.0905 125 -52.6045
126 -53.5786 127 -53.3540 128 -54.0390 129 -75.2801 130 -75.0177
131 -75.2726 132 -75.4042 133 -75.0406 134 -75.3545 135 -74.8919
136 -75.2049 137 -75.6745 138 -76.4955 139 -75.1571 140 -74.9035
141 -75.5429 142 -75.5382 143 -74.5957 144 -75.6584 145 -75.9505
146 -75.6317 147 -75.9519 148 -77.2526 149 -76.0737 150 -75.5231
151 -75.5026 152 -75.3060 153 -75.1025 154 -75.1830 155 -75.5250
156 -75.5204 157 -75.2610 158 -75.6098 159 -75.5469 160 -75.4097
161 -74.3592 162 -75.1404 163 -71.5028 164 -74.4012 165 -74.9585
166 -74.9671 167 -75.3071 168 -74.8203 169 -75.3710 170 -74.9882
171 -75.2242 172 -74.8712 173 -75.2371 174 -74.9061 175 -75.1286
176 -75.1031 177 -74.6432 178 -73.4968 179 -76.0411 180 -75.9884
181 -76.0845 182 -77.2334 183 -75.6286 184 -75.5167 185 -75.1700
186 -75.3805 187 -75.0617 188 -75.3566 189 -74.1476 190 -75.8140
191 -76.4709 192 -75.6930 193 -74.8611 194 -75.4763 195 -75.0000
196 -75.3696 197 -75.4452 198 -75.3894 199 -75.4747 200 -75.3360
201 -75.2351 202 -75.0921 203 -75.4516 204 -75.3801 205 -75.4060
206 -75.3333 207 -75.1455 208 -75.6055 209 -75.5817 210 -75.3615
211 -75.4081 212 -75.4913 213 -75.3378 214 -75.3017 215 -75.5044
216 -75.1423 217 -36.7653 218 -35.7942 219 -35.1291 220 -36.9529
221 -35.7418 222 -37.0501 223 -35.1324 224 -35.0294 225 -35.4322
226 -34.8939 227 -33.9536 228 -35.2646 229 -37.6361 230 -35.1988
231 -35.4090 232 -35.3893 233 -36.6248 234 -36.6108 235 -35.5894
236 -35.9789 237 -35.3937 238 -37.6415 239 -37.9644 240 -36.8990
241 -37.1521 242 -36.6949 243 -37.0550 244 -36.9959 245 -37.0041
246 -36.5480 247 -36.7793 248 -37.1962 249 -37.0655 250 -36.5444
251 -36.8624 252 -36.8900 253 -37.0682 254 -36.1665 255 -36.1024
256 -36.8529 257 -36.9802 258 -36.4277 259 -37.1178 260 -36.0614
261 -37.3197 262 -38.0544 263 -36.8342 264 -37.2222 265 -36.9589
266 -37.0914 267 -37.1293 268 -36.9883 269 -36.8197 270 -37.1920
271 -37.2809 272 -36.9298 273 -37.7140 274 -37.9243 275 -36.9487
276 -37.1612 277 -36.8050 278 -37.2038 279 -36.9255 280 -37.0291
281 -36.4738 282 -36.5880 283 -37.2171 284 -37.0566 285 -36.7207
286 -36.7787 287 -36.8001 288 -37.0862 289 -36.1429 290 -36.5849
291 -36.8684 292 -36.9768 293 -36.3349 294 -37.0430 295 -36.0863
296 -37.3818 297 -38.2044 298 -36.8763 299 -37.0940 300 -36.8962
301 -37.1002 302 -37.2376 303 -36.9941 304 -36.9763 305 -37.1487
306 -37.3883 307 -37.1419 308 -36.5502 309 -36.5242 310 -36.6397
311 -36.7497 312 -36.6911 313 -36.7734 314 -36.5697 315 -36.5845
316 -36.6289 317 -36.2965 318 -36.1617 319 -36.4794 320 -37.0357
321 -36.9375 322 -37.1233 323 -36.3166 324 -36.4218 325 -36.3915
326 -35.5148 327 -35.5020 328 -35.4890 329 -37.6692 330 -38.0476
331 -38.0102 332 -36.8315 333 -36.6877 334 -36.8031 335 -37.5321
336 -37.4116 337 -37.1505 338 -37.1021 339 -37.1000 340 -37.2714
341 -36.4627 342 -36.5520 343 -36.4249 344 -37.1414 345 -37.1934
346 -37.2263 347 -36.6262 348 -36.6484 349 -36.6014 350 -36.6696
351 -36.5750 352 -36.5200 353 -36.9802 354 -36.9212 355 -36.8946
356 -36.5070 357 -36.6064 358 -36.4708 359 -36.8187 360 -36.8378
361 -36.9784 362 -36.4064 363 -36.5005 364 -36.4828 365 -37.3764
366 -37.5789 367 -37.5049 368 -37.1067 369 -37.1741 370 -37.2881
371 -39.1618 372 -36.6716 373 -36.9792 374 -39.7119 375 -39.5441
376 -38.9200 377 -39.7034 378 -36.3117 379 -36.4706 380 -36.1733
E-fermi : 0.8198 XC(G=0): -7.2191 alpha+bet : -6.6907
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6400 2.00000
2 -21.1984 2.00000
3 -20.6421 2.00000
4 -20.5012 2.00000
5 -20.4846 2.00000
6 -20.3899 2.00000
7 -20.3274 2.00000
8 -20.2477 2.00000
9 -20.2309 2.00000
10 -20.2003 2.00000
11 -20.1764 2.00000
12 -20.1483 2.00000
13 -20.1249 2.00000
14 -20.0856 2.00000
15 -20.0782 2.00000
16 -20.0645 2.00000
17 -20.0096 2.00000
18 -19.9093 2.00000
19 -19.8631 2.00000
20 -19.8187 2.00000
21 -19.7888 2.00000
22 -19.7616 2.00000
23 -19.7244 2.00000
24 -19.7036 2.00000
25 -19.6829 2.00000
26 -19.6636 2.00000
27 -19.6370 2.00000
28 -19.6264 2.00000
29 -19.6046 2.00000
30 -19.6008 2.00000
31 -19.5705 2.00000
32 -19.5489 2.00000
33 -19.4953 2.00000
34 -19.4679 2.00000
35 -19.4553 2.00000
36 -19.4298 2.00000
37 -19.4051 2.00000
38 -19.3844 2.00000
39 -19.3366 2.00000
40 -19.3157 2.00000
41 -19.2918 2.00000
42 -19.2860 2.00000
43 -19.2694 2.00000
44 -19.2631 2.00000
45 -19.2174 2.00000
46 -19.2129 2.00000
47 -19.1789 2.00000
48 -19.1726 2.00000
49 -19.1679 2.00000
50 -19.1298 2.00000
51 -19.1152 2.00000
52 -19.1104 2.00000
53 -19.0931 2.00000
54 -19.0693 2.00000
55 -19.0576 2.00000
56 -19.0336 2.00000
57 -19.0189 2.00000
58 -19.0044 2.00000
59 -18.9949 2.00000
60 -18.9777 2.00000
61 -18.9519 2.00000
62 -18.9328 2.00000
63 -18.9312 2.00000
64 -18.9262 2.00000
65 -18.8942 2.00000
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67 -18.8424 2.00000
68 -18.8377 2.00000
69 -18.8347 2.00000
70 -18.7922 2.00000
71 -18.7723 2.00000
72 -18.7583 2.00000
73 -18.7500 2.00000
74 -18.7151 2.00000
75 -18.6834 2.00000
76 -18.6458 2.00000
77 -18.6220 2.00000
78 -18.6115 2.00000
79 -18.5973 2.00000
80 -18.5597 2.00000
81 -18.4649 2.00000
82 -18.3428 2.00000
83 -18.3143 2.00000
84 -18.2813 2.00000
85 -18.0343 2.00000
86 -17.9508 2.00000
87 -17.1546 2.00000
88 -15.1192 2.00000
89 -13.6024 2.00000
90 -13.5309 2.00000
91 -13.2170 2.00000
92 -13.0308 2.00000
93 -12.9318 2.00000
94 -12.8294 2.00000
95 -12.7520 2.00000
96 -12.7212 2.00000
97 -12.7152 2.00000
98 -12.6555 2.00000
99 -12.6059 2.00000
100 -12.5453 2.00000
101 -12.5081 2.00000
102 -12.4668 2.00000
103 -12.4454 2.00000
104 -12.4047 2.00000
105 -12.3831 2.00000
106 -12.3557 2.00000
107 -12.3223 2.00000
108 -12.2931 2.00000
109 -12.2708 2.00000
110 -12.2500 2.00000
111 -12.2081 2.00000
112 -12.2028 2.00000
113 -12.1752 2.00000
114 -12.1215 2.00000
115 -12.1177 2.00000
116 -12.0860 2.00000
117 -12.0817 2.00000
118 -12.0425 2.00000
119 -12.0256 2.00000
120 -11.9736 2.00000
121 -11.9601 2.00000
122 -11.9251 2.00000
123 -11.8967 2.00000
124 -11.8900 2.00000
125 -11.8676 2.00000
126 -11.8477 2.00000
127 -11.8216 2.00000
128 -11.8110 2.00000
129 -11.8057 2.00000
130 -11.7694 2.00000
131 -11.7382 2.00000
132 -11.7083 2.00000
133 -11.6986 2.00000
134 -11.6570 2.00000
135 -11.6000 2.00000
136 -11.5825 2.00000
137 -11.5668 2.00000
138 -11.5535 2.00000
139 -11.5021 2.00000
140 -11.4902 2.00000
141 -11.4252 2.00000
142 -11.3888 2.00000
143 -11.3693 2.00000
144 -11.2985 2.00000
145 -11.1464 2.00000
146 -11.0323 2.00000
147 -11.0241 2.00000
148 -10.6130 2.00000
149 -10.4558 2.00000
150 -10.3582 2.00000
151 -10.1259 2.00000
152 -10.0790 2.00000
153 -10.0385 2.00000
154 -9.8605 2.00000
155 -9.8114 2.00000
156 -9.7954 2.00000
157 -9.7555 2.00000
158 -9.6256 2.00000
159 -9.5779 2.00000
160 -9.4655 2.00000
161 -9.4519 2.00000
162 -9.3759 2.00000
163 -9.3546 2.00000
164 -9.3119 2.00000
165 -9.2794 2.00000
166 -9.1728 2.00000
167 -9.1565 2.00000
168 -9.1373 2.00000
169 -9.0531 2.00000
170 -8.9617 2.00000
171 -8.9455 2.00000
172 -8.8971 2.00000
173 -8.8580 2.00000
174 -8.8095 2.00000
175 -8.7758 2.00000
176 -8.7070 2.00000
177 -8.6685 2.00000
178 -8.6209 2.00000
179 -8.5618 2.00000
180 -8.4235 2.00000
181 -8.3773 2.00000
182 -8.3055 2.00000
183 -8.2542 2.00000
184 -8.1933 2.00000
185 -8.1628 2.00000
186 -8.1487 2.00000
187 -8.0731 2.00000
188 -8.0573 2.00000
189 -8.0076 2.00000
190 -7.9555 2.00000
191 -7.9338 2.00000
192 -7.8910 2.00000
193 -7.8169 2.00000
194 -7.7574 2.00000
195 -7.7158 2.00000
196 -7.6777 2.00000
197 -7.6385 2.00000
198 -7.6061 2.00000
199 -7.5649 2.00000
200 -7.5443 2.00000
201 -7.5147 2.00000
202 -7.4914 2.00000
203 -7.4574 2.00000
204 -7.4117 2.00000
205 -7.3874 2.00000
206 -7.3157 2.00000
207 -7.3083 2.00000
208 -7.2693 2.00000
209 -7.2413 2.00000
210 -7.2252 2.00000
211 -7.1842 2.00000
212 -7.1618 2.00000
213 -7.1144 2.00000
214 -7.0985 2.00000
215 -7.0671 2.00000
216 -7.0311 2.00000
217 -7.0008 2.00000
218 -6.9641 2.00000
219 -6.9373 2.00000
220 -6.8996 2.00000
221 -6.8627 2.00000
222 -6.7877 2.00000
223 -6.7591 2.00000
224 -6.7222 2.00000
225 -6.6811 2.00000
226 -6.6681 2.00000
227 -6.6589 2.00000
228 -6.6397 2.00000
229 -6.6248 2.00000
230 -6.5835 2.00000
231 -6.5597 2.00000
232 -6.5087 2.00000
233 -6.4755 2.00000
234 -6.4560 2.00000
235 -6.3791 2.00000
236 -6.3359 2.00000
237 -6.3023 2.00000
238 -6.2756 2.00000
239 -6.2000 2.00000
240 -6.1486 2.00000
241 -6.1347 2.00000
242 -6.1049 2.00000
243 -6.0772 2.00000
244 -6.0481 2.00000
245 -6.0225 2.00000
246 -6.0124 2.00000
247 -5.9867 2.00000
248 -5.9792 2.00000
249 -5.9376 2.00000
250 -5.8861 2.00000
251 -5.8652 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5211.86960 -8404.35025 -4990.37873 643.37893 -1722.73695 941.63826
Hartree 13022.67803 10396.38169 12469.23820 411.91583 -1728.14493 452.42247
E(xc) -4968.28790 -4969.83171 -4966.94547 1.45347 0.60289 1.37175
Local -22771.24496-16995.95950-22357.92132 -1021.44119 3503.66359 -1318.60749
n-local -577.54546 -579.61115 -539.36234 -12.36672 -3.66517 6.82091
augment 254.93674 256.43181 245.59565 0.64593 -2.27666 -5.08460
Kinetic 19051.34189 19123.30494 18901.72061 -20.10538 -37.78677 -105.45245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -185.2871764 -158.9300816 -223.3493136 3.4808720 9.6560022 -26.8911476
in kB -59.1480582 -50.7342489 -71.2983945 1.1111768 3.0824248 -8.5842917
external PRESSURE = -60.3935672 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.526E+02 0.303E+01 0.964E+01 0.574E+02 -.309E+01 -.121E+02 -.479E+01 0.654E-01 0.241E+01 0.253E-03 -.240E-04 -.155E-03
0.898E+01 -.454E+02 -.186E+02 -.104E+02 0.504E+02 0.200E+02 0.139E+01 -.500E+01 -.136E+01 0.173E-04 0.128E-04 -.108E-03
0.104E+02 -.223E+02 -.429E+02 -.108E+02 0.232E+02 0.483E+02 0.375E+00 -.953E+00 -.541E+01 0.869E-04 -.300E-03 -.204E-03
0.980E+01 -.532E+02 0.198E+02 -.102E+02 0.581E+02 -.222E+02 0.395E+00 -.491E+01 0.232E+01 0.967E-04 -.289E-03 -.178E-03
0.341E+02 0.183E+02 0.170E+02 -.384E+02 -.212E+02 -.185E+02 0.426E+01 0.290E+01 0.149E+01 0.232E-03 -.222E-03 -.151E-03
0.231E+02 -.577E+02 -.644E+02 -.216E+02 0.621E+02 0.707E+02 -.149E+01 -.446E+01 -.637E+01 0.130E-03 -.265E-03 -.543E-03
0.808E+01 0.235E+02 -.405E+02 -.119E+02 -.268E+02 0.429E+02 0.380E+01 0.332E+01 -.236E+01 -.165E-03 -.254E-03 0.190E-03
-.339E+02 -.595E+02 -.102E+02 0.373E+02 0.638E+02 0.901E+01 -.343E+01 -.427E+01 0.115E+01 0.291E-03 0.401E-03 -.128E-03
-.218E+02 -.248E+01 0.907E+02 0.207E+02 0.514E+01 -.984E+02 0.121E+01 -.266E+01 0.773E+01 0.329E-03 0.145E-03 0.321E-03
0.212E+01 0.102E+03 0.409E+02 -.226E+01 -.110E+03 -.442E+02 0.140E+00 0.759E+01 0.335E+01 -.166E-03 0.107E-03 0.220E-03
-.285E+02 0.483E+02 0.638E+02 0.310E+02 -.524E+02 -.705E+02 -.255E+01 0.407E+01 0.673E+01 -.242E-03 0.367E-03 0.578E-03
-.567E+02 0.482E+02 0.104E+02 0.628E+02 -.527E+02 -.129E+02 -.617E+01 0.444E+01 0.256E+01 0.348E-03 -.243E-03 -.125E-03
0.369E+02 -.319E+02 0.126E+02 -.408E+02 0.361E+02 -.122E+02 0.387E+01 -.415E+01 -.364E+00 -.282E-03 -.159E-03 -.369E-04
-.208E+02 -.286E+01 0.600E+02 0.239E+02 0.375E+01 -.645E+02 -.312E+01 -.900E+00 0.446E+01 0.887E-04 -.251E-03 -.177E-03
0.185E+02 0.426E+02 0.103E+02 -.213E+02 -.476E+02 -.114E+02 0.283E+01 0.496E+01 0.106E+01 -.356E-04 -.330E-03 -.190E-05
-----------------------------------------------------------------------------------------------
-.167E+02 0.167E+02 0.267E+02 -.426E-13 0.938E-12 0.201E-12 0.167E+02 -.167E+02 -.267E+02 0.886E-02 -.952E-02 -.657E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68383 1.48077 17.07112 0.003794 -0.001882 -0.003301
4.48435 1.47315 6.58928 0.002404 0.004814 -0.002168
16.79171 4.72306 0.69005 0.010131 -0.001718 -0.004293
5.30539 4.12031 5.05318 0.012615 0.001674 0.001338
1.69453 1.81462 9.00845 0.004347 0.001829 -0.000933
4.79737 1.79570 13.45458 -0.008482 0.010257 0.005724
1.63163 4.66824 10.61109 -0.001097 0.000617 0.016340
4.60878 4.61675 11.99544 -0.002190 -0.007218 -0.014438
0.30409 7.88464 17.00747 -0.003274 0.001423 -0.001678
4.32190 7.12881 6.14985 0.000935 -0.002389 0.007760
1.15611 10.23424 2.22789 0.001193 -0.005655 -0.008019
4.18242 9.48783 3.76510 0.002560 0.000590 -0.004458
1.47014 6.44258 7.93798 -0.008262 0.006553 0.008960
4.93191 6.83774 14.42487 -0.010823 -0.002185 0.011085
5.05551 9.97814 13.85858 -0.004057 0.002027 0.009443
1.37800 13.25197 0.05437 -0.002764 -0.005859 -0.009700
4.47084 13.77769 7.05275 -0.001660 -0.007054 0.006154
1.67406 15.88272 2.19512 -0.007877 -0.002023 -0.001193
4.10766 15.98253 4.65210 -0.002400 0.005247 0.000159
1.46668 14.59694 7.98213 -0.002334 0.004653 -0.004463
4.40784 13.02557 14.78625 0.006874 -0.004503 0.001107
1.60234 16.18486 10.72398 0.000842 0.003294 0.002617
4.62277 15.86258 12.37750 -0.002162 0.002701 0.005800
6.87062 2.10431 15.69908 -0.000319 0.003831 0.003053
9.93801 1.59460 6.53824 0.006181 0.005635 0.008836
7.02126 5.23162 2.94085 0.003540 -0.000923 0.002304
9.70196 4.05717 4.27908 0.013393 -0.002764 -0.001904
7.23413 1.45239 8.43376 0.001966 -0.007228 -0.002411
9.83051 2.04061 14.61927 0.002296 -0.000392 -0.002221
7.48584 4.33495 9.99295 -0.004712 -0.001247 0.002956
9.75498 4.37262 12.44014 -0.004213 0.003366 -0.010465
7.18986 6.99931 0.32821 -0.011344 0.003051 -0.000269
9.93962 7.34852 5.65718 0.008002 0.006957 0.012895
6.95135 9.88689 2.01451 -0.001478 0.002513 0.004852
9.69474 10.17264 3.89269 0.001819 0.006374 -0.000451
7.61465 6.85181 7.90404 -0.000691 0.009943 0.008884
7.60158 11.17609 11.31533 -0.000633 -0.002743 -0.000564
10.22138 11.37281 12.86711 -0.008140 0.000066 0.001866
7.15433 12.18954 16.60953 -0.000772 -0.008700 -0.008868
10.19750 13.24420 6.58551 -0.001862 -0.007876 0.007088
7.08418 15.96903 3.33023 -0.015640 -0.003476 -0.035472
9.94566 15.98235 4.70107 -0.011065 -0.002054 -0.005371
7.43813 13.64418 8.62041 0.000413 0.000759 -0.005568
10.18079 13.78897 14.77079 -0.003844 -0.000939 0.005980
7.32583 16.13892 10.60344 -0.004084 0.004944 -0.003706
9.54382 16.50631 13.01738 0.001699 -0.000400 0.000058
12.27676 1.15037 16.72033 0.003852 -0.001340 -0.000651
15.88761 1.31282 7.52514 -0.006061 -0.004878 0.010929
14.00181 3.25438 1.48936 -0.003849 0.009716 0.006734
15.30810 2.98878 4.65371 -0.009690 0.012702 0.008117
12.84830 1.79701 8.96571 -0.001409 -0.000086 -0.005744
15.38282 0.14883 15.57613 0.002920 0.001714 0.005904
12.95993 3.86279 11.43460 0.005830 -0.000832 0.008161
15.82017 5.01837 12.27063 0.003515 -0.001660 -0.003200
13.19704 8.02133 16.96747 -0.019570 0.004259 -0.008587
16.91217 5.51782 5.57880 -0.009421 0.005876 0.005391
12.07908 10.55757 1.53870 -0.003061 -0.001579 -0.001526
16.71732 10.30617 5.16390 -0.014578 -0.003759 -0.006532
15.21810 8.17001 14.39225 0.003635 -0.002504 0.000623
12.30056 12.14090 11.09723 -0.005792 0.002500 0.004562
14.86023 11.26704 12.94108 -0.004667 -0.003268 0.005919
12.56398 13.57425 16.83434 0.007949 -0.004856 -0.012221
15.95965 13.07520 6.79603 -0.000911 0.001252 0.007611
11.89372 16.26028 2.01548 0.012291 0.009174 0.008601
14.28316 13.41862 4.30967 0.007013 0.000406 -0.006655
13.11309 13.25442 8.49228 -0.003338 -0.000865 -0.007326
15.58743 13.28025 15.27452 -0.005618 -0.007652 0.004665
13.57088 15.77139 10.67903 -0.000762 0.003486 0.022519
16.10765 15.95116 12.74014 -0.002147 -0.002704 -0.000519
1.36355 0.56781 1.55496 0.001527 -0.009782 -0.001770
0.90735 3.41635 0.01839 0.003736 0.000926 0.008537
4.01012 5.42913 5.37837 -0.006688 -0.000064 0.005511
3.21217 2.14855 7.87428 0.000519 -0.002155 0.001795
5.79242 5.02362 10.58339 0.001158 -0.000954 -0.006737
16.95887 9.11718 1.25599 -0.003656 0.002811 -0.002523
2.76773 9.21176 2.49685 -0.006234 -0.000858 -0.001378
2.81375 7.56962 7.26902 0.005014 0.006204 -0.009764
17.05632 8.38827 9.18131 0.009037 0.009999 0.020736
3.96922 11.55931 13.55693 -0.003194 -0.003980 0.000719
6.41945 10.12252 12.44180 -0.001128 0.006417 -0.006511
16.87526 8.50478 15.28048 -0.001712 -0.007099 -0.001388
1.44734 12.03166 1.55527 0.004180 -0.008864 -0.006602
4.79606 14.81157 14.00377 0.007401 -0.008809 -0.009770
3.13159 15.32861 11.36737 0.005549 0.001045 -0.002067
3.03522 12.98104 16.24675 -0.001082 0.003833 0.004157
10.44292 5.76179 4.71954 0.001636 -0.003604 0.007463
11.47012 4.96089 11.73211 -0.006086 -0.003429 0.006328
8.52792 2.92546 15.60053 -0.002762 0.002324 0.000390
10.11077 11.46124 5.56786 0.008747 0.006862 -0.010879
5.79226 7.27385 7.40456 -0.002370 -0.003816 -0.001385
6.48153 6.74994 15.63851 -0.004085 0.007363 -0.002726
6.86187 12.26590 9.86431 0.004323 0.008908 0.006949
8.77914 12.88231 15.54864 -0.000050 0.000360 0.004252
15.77296 1.43731 5.61354 0.002675 0.005169 -0.002794
15.22503 2.54432 2.73972 0.002519 0.007664 -0.004927
14.60372 2.32449 8.42665 0.006185 -0.005640 0.003883
11.60657 2.01583 7.42326 -0.001074 -0.008139 -0.007138
12.64539 0.12734 9.91277 0.004547 -0.001133 -0.004439
15.32765 6.33648 13.67638 -0.008257 0.007585 -0.011003
13.51173 0.36557 15.54659 0.002124 -0.002005 0.001656
11.71292 6.99221 7.69508 0.005568 -0.008706 0.008837
14.61382 9.39951 13.06035 -0.008506 0.006647 0.009801
11.73164 11.93782 0.26545 0.000767 0.009539 0.004878
15.52243 14.27348 5.45296 0.002736 0.009897 0.000878
12.58626 14.64721 1.28517 0.005827 0.007533 -0.014033
16.32557 14.38381 13.83273 0.000583 0.015225 0.001105
6.78274 4.16562 6.15233 -0.001566 -0.002274 0.000951
3.46198 2.11767 14.69151 -0.009822 0.000646 0.004453
3.41937 6.39990 15.41728 -0.003810 0.000152 0.005153
4.70218 9.80247 15.72343 -0.001559 0.006148 -0.006785
1.38445 15.81715 6.58403 0.007457 0.008182 -0.000919
7.06383 6.82454 3.85862 0.003294 0.007688 0.010839
7.62441 10.48141 15.87195 0.009505 0.000249 0.003696
7.38736 15.84981 1.54759 -0.002158 0.013920 0.012755
15.49488 16.72435 8.07248 -0.003892 -0.002127 -0.007204
13.01149 4.75088 1.85938 -0.000230 -0.006315 -0.003013
15.83885 16.00120 16.82861 -0.000430 -0.015037 -0.000253
13.29225 2.59988 12.76924 -0.000083 -0.009457 -0.001280
0.56090 6.59201 4.24034 0.003390 0.003023 -0.005972
15.12090 9.39616 4.88227 -0.009886 -0.003631 0.000886
10.99789 13.47313 10.78089 -0.003322 0.003591 -0.002328
15.16437 13.02149 2.70568 -0.002166 -0.001231 -0.003858
12.79023 15.26710 12.30110 0.026610 0.000732 0.006402
4.40522 11.95782 6.74894 -0.003046 -0.001370 -0.005944
8.10925 8.20719 9.06658 0.002202 -0.001681 0.001153
13.19889 17.02499 3.10911 0.007670 0.002991 0.003359
13.68556 3.77589 5.12420 -0.009200 -0.002732 0.000646
11.35263 6.90113 15.36071 -0.004142 -0.000510 -0.005929
4.64599 2.62230 5.41232 0.002543 -0.006703 0.001586
5.74886 4.27271 3.44522 0.001769 -0.003434 0.000975
0.36642 1.70259 8.04171 0.000256 -0.001480 0.006475
1.81613 0.52163 10.02919 0.004058 -0.001546 0.003921
4.76246 3.01529 12.35481 0.002308 0.002008 -0.002275
1.52437 3.14428 9.99560 -0.002081 -0.003100 -0.002429
4.97187 5.61669 13.26014 0.003901 0.002799 0.005271
2.97760 4.81308 11.55846 0.002952 -0.001336 -0.002284
16.25070 1.39955 16.31480 0.000788 -0.000810 0.000132
16.73871 6.26374 0.10139 0.001163 -0.000050 0.002316
4.30866 8.26994 4.90692 -0.002064 -0.004982 0.001822
5.60795 9.69449 2.97784 -0.004140 -0.003628 0.005074
0.96107 5.35281 6.79848 0.007306 -0.014157 -0.002611
1.87384 5.68799 9.33272 0.000817 0.005803 0.000089
4.77040 8.28946 13.59067 0.000118 -0.001613 -0.008605
0.08763 7.34831 8.20144 -0.002406 -0.008236 0.008589
4.27000 14.65777 5.61782 0.003438 -0.000201 -0.000378
1.65504 14.75275 0.95469 0.000714 0.003558 0.002908
4.06372 0.13611 5.64828 0.005988 0.009241 0.001594
5.59920 16.06406 3.84594 -0.015768 -0.000192 0.002389
2.99784 15.90856 3.38544 -0.013606 -0.004689 -0.002924
3.08809 14.09979 7.96530 0.003634 0.002527 -0.004075
0.25017 13.47114 7.69881 -0.002008 0.001030 -0.000477
1.11492 15.19106 9.47494 0.007601 -0.004824 0.002971
4.55941 0.32249 12.77108 0.004950 -0.018659 -0.013218
5.90820 15.71784 11.31129 0.010125 0.000755 0.007995
16.94193 13.16105 16.34856 0.004088 0.001878 0.000763
9.62583 2.88521 5.50155 0.000765 -0.004612 0.000161
8.35770 4.28975 3.33632 0.005477 0.003636 0.001014
8.60969 1.34218 7.49466 0.002350 -0.000108 -0.005683
5.91338 1.23022 7.42447 0.003379 -0.002133 -0.004271
7.21626 0.30478 9.61320 -0.000052 0.001456 -0.013065
10.14132 2.86525 13.22975 0.001727 -0.005124 0.006664
7.18553 2.90181 9.17818 0.000316 0.001552 -0.002948
9.12914 5.38315 13.46872 -0.008253 0.003597 0.003657
8.71034 4.10470 11.06119 0.001163 -0.001639 0.001157
6.26185 1.79426 14.19394 -0.003069 -0.005188 -0.001129
6.83763 5.68275 1.34667 0.004523 -0.003261 0.000901
9.80199 8.69467 4.68124 0.001026 0.002164 -0.007475
7.00154 8.42552 1.16860 0.006633 -0.005185 0.005164
10.87267 10.34404 2.70044 -0.002840 -0.001662 0.009527
8.24681 10.10537 3.09585 0.011917 -0.002212 0.001385
8.62413 6.98025 6.58400 0.007855 -0.000692 -0.002518
7.85148 5.43790 8.76592 -0.003294 0.001558 -0.011287
10.08977 10.05099 13.83054 -0.000116 -0.005327 0.001909
10.82756 12.62482 13.73021 -0.005543 0.003744 -0.006966
11.28786 10.95272 11.65906 0.004853 -0.003420 0.004668
8.77460 11.88019 12.26009 0.001028 0.000982 0.002584
8.81962 6.92160 0.06119 0.014147 -0.001573 0.008600
6.83903 11.19681 1.08385 -0.002191 0.006882 -0.001373
10.24140 14.61454 5.57235 -0.004422 0.000637 -0.001360
10.16163 0.20643 5.57379 -0.006931 -0.002138 -0.001556
10.64227 16.02782 3.18527 0.003563 0.000933 -0.000568
8.27286 15.92832 4.37510 0.045899 0.003157 0.018852
8.79751 13.37066 7.58640 0.002713 0.005335 0.001258
6.00249 14.03180 7.74366 0.002814 0.008092 0.003065
9.74659 15.09389 13.83698 0.004521 0.001597 -0.004227
7.80833 14.92798 9.58501 -0.006330 -0.006541 -0.003549
9.31372 0.52660 14.15023 -0.002766 0.008975 0.010358
8.38325 16.37308 11.84368 0.000406 0.003128 -0.003688
5.78057 12.65927 15.63467 0.004098 -0.006142 -0.001380
11.58460 0.18656 0.75773 -0.000395 0.001543 -0.000520
13.17220 2.28316 0.49219 0.001708 -0.005512 -0.000191
16.53904 4.08011 4.87104 -0.001863 -0.000239 -0.001943
12.56871 3.03829 10.03954 0.004539 -0.000369 -0.002994
0.21016 5.11711 11.38850 -0.007359 0.003067 0.005600
14.45774 4.72974 11.33960 0.006166 0.005270 0.001300
11.13129 1.80694 15.72932 -0.005335 0.004195 0.001148
14.22009 7.45524 0.97832 0.033941 -0.032362 0.006259
12.40081 9.25834 0.54522 0.001969 -0.003170 -0.003088
16.36895 11.67906 6.02429 0.000585 -0.001348 -0.001219
0.42419 10.55985 3.71510 -0.001402 -0.003286 -0.011378
15.53009 6.13404 6.23505 -0.012308 0.003244 -0.002137
11.18163 7.80219 6.64852 0.006514 -0.009550 -0.000553
15.21783 11.88182 14.44612 0.000021 0.007822 0.001733
16.21427 11.55285 12.01714 0.004726 0.009170 -0.037085
13.60834 12.05180 12.14684 0.001393 -0.003298 0.004616
14.05803 8.35748 15.60072 0.008035 -0.002605 -0.007840
12.14407 6.83039 16.55898 -0.005251 0.007703 -0.005477
14.52110 12.93836 7.65907 -0.001005 -0.002622 0.008257
11.69013 13.33719 7.50276 -0.003521 -0.000001 -0.006825
12.91574 11.98723 9.55028 0.005471 -0.000555 -0.013885
13.46782 14.60612 9.42639 0.004186 0.001464 -0.002466
15.81505 17.08626 13.95692 -0.001799 0.000642 -0.003485
0.49784 16.24459 11.97012 -0.008838 0.000512 -0.009184
15.09751 16.00747 11.39699 -0.000920 0.002423 0.004359
14.14467 13.51716 16.15697 -0.003001 -0.003337 -0.002467
11.51092 14.19497 15.71052 0.005889 -0.004090 0.008425
16.84360 4.80480 2.16877 -0.002710 0.000675 0.004167
1.64579 0.97282 16.07236 -0.000512 0.000117 0.005035
3.91483 10.74039 4.50110 -0.009821 -0.001991 0.001417
0.22082 8.00300 10.18817 -0.003281 0.002361 -0.003724
1.75968 7.63171 17.05279 -0.010568 0.004156 0.013564
16.02618 8.77110 9.17229 -0.001849 -0.004964 -0.003471
6.96026 0.80667 16.44742 0.002328 -0.001827 0.005786
5.90063 2.96569 16.45115 -0.008910 -0.000641 0.001181
10.68338 3.42416 3.34597 -0.005710 0.005762 0.003888
8.33028 10.11636 10.57944 0.002807 0.012853 -0.001065
7.02357 13.36105 0.42397 0.004463 0.001044 -0.001731
10.75777 16.86813 12.27178 0.006566 0.008679 0.006692
15.30128 4.12607 0.47070 0.011265 0.001809 -0.000734
16.04775 3.80911 13.11640 0.002389 0.006487 -0.006426
0.61778 9.55267 6.01613 0.001746 -0.002501 -0.000896
13.29683 10.76350 2.36503 0.006825 0.001223 -0.011798
12.10646 7.65633 8.47944 -0.005988 -0.002527 -0.010690
12.54365 6.36959 7.31900 -0.007324 0.002581 0.003368
13.09464 14.29956 4.11991 0.000164 0.003075 0.001563
0.54219 15.53541 3.09728 -0.007664 0.002409 -0.011686
13.73909 12.16854 4.91329 -0.004496 -0.007603 0.004846
0.90899 1.01581 2.45993 -0.004490 0.007885 0.016183
1.87698 3.64399 0.50193 -0.005928 0.000684 -0.001216
3.24108 4.96686 6.01893 0.001166 -0.002521 0.000561
2.78987 3.00554 7.31067 0.005850 0.008888 -0.005821
5.98039 6.10728 10.70259 0.001717 0.000299 -0.002177
16.14917 9.77841 0.89930 0.000124 -0.001751 -0.002389
2.40549 8.17438 2.62098 -0.003137 -0.004941 -0.000005
2.22849 8.29920 6.67667 -0.003523 0.001540 0.002419
2.89472 11.35525 13.71817 0.005815 0.004546 -0.000425
5.78594 9.61026 11.68147 0.001277 -0.004604 -0.008677
0.62018 8.18263 14.59900 -0.007697 -0.000591 0.003415
0.85243 12.59046 2.29984 -0.003106 0.009791 0.010600
5.86984 14.89085 14.26566 -0.005941 0.005853 0.007665
2.70032 14.45884 11.89858 0.003562 -0.002717 -0.003602
3.09069 11.88139 16.39212 -0.001072 -0.006668 -0.003243
10.70880 6.10186 3.69792 0.007392 0.005694 -0.010602
11.26488 5.49218 10.78514 -0.001852 0.002594 -0.003464
8.42751 3.91031 15.09521 -0.001877 0.002012 -0.001314
11.16140 11.12426 5.67644 0.002586 -0.002631 0.000564
5.84498 8.37898 7.51256 -0.000802 -0.002039 0.003405
6.79737 5.69480 15.49526 0.000922 -0.004645 0.002264
6.40025 11.46543 9.25119 -0.002858 -0.004252 -0.005187
9.36260 11.94929 15.66166 -0.001364 0.000046 -0.003586
16.74443 1.09065 5.21458 -0.000536 0.000337 -0.003974
15.14748 1.45086 2.67448 -0.001686 -0.012274 -0.002793
14.51074 3.35080 8.03458 -0.003577 0.004809 -0.000735
12.30143 1.81342 6.58311 0.003132 0.000330 0.001258
11.90242 16.72678 9.30238 -0.005407 -0.001205 -0.001160
15.84552 5.83520 14.52058 -0.001837 -0.006641 0.009121
13.30033 0.90751 14.60893 -0.000731 0.002214 -0.000559
13.52174 9.21615 13.06298 0.005475 0.002188 0.001617
11.53099 11.36161 16.49316 -0.004611 -0.007834 -0.009638
15.08354 15.18780 5.87227 -0.000670 0.002812 0.006025
12.34858 13.89261 2.05527 -0.001569 -0.007715 0.008668
16.62229 13.56332 13.15215 0.002955 -0.007695 -0.005241
2.37193 1.03662 1.51689 -0.000492 -0.002126 0.002740
1.05184 3.64626 16.09563 0.002133 0.003264 -0.008612
3.50525 5.62263 4.41668 -0.002420 0.000933 -0.002785
3.92649 2.61829 8.58092 -0.002972 0.004708 -0.000858
5.20008 4.94418 9.65084 0.002433 0.002383 0.001066
16.48542 8.53370 2.06618 -0.002191 -0.004688 0.007424
3.26942 9.21246 1.50898 -0.003749 -0.001927 -0.001337
3.20233 8.15483 8.12211 -0.007267 0.003690 0.004363
4.06797 11.91615 12.51862 -0.002109 0.007680 -0.014378
7.15082 9.32900 12.69771 -0.005241 -0.002789 0.005465
16.96579 9.60515 15.36022 0.003181 0.007663 0.003844
2.49218 12.22554 1.87582 0.002796 -0.001205 0.005465
4.30220 15.47986 14.73924 -0.010823 0.005834 0.004525
3.58271 14.89662 10.45575 -0.005248 -0.005867 -0.005530
3.68857 13.35630 17.06308 0.002343 -0.007093 0.004024
11.42148 5.51902 5.17820 -0.003793 -0.001375 -0.005356
11.74612 5.74928 12.45526 -0.000616 0.001457 0.002260
8.87520 3.10331 16.63172 -0.004200 0.002051 0.001268
9.57492 10.85901 6.32641 -0.001813 -0.005653 0.010122
5.25738 6.97384 8.33031 0.006172 -0.001332 0.001796
7.27315 7.30073 15.09264 -0.001026 -0.001085 -0.006746
5.99510 12.82095 10.27813 -0.001705 0.005551 -0.001201
8.24174 12.69705 14.59173 0.004126 0.001092 -0.005319
15.04659 0.65200 5.33109 -0.003390 -0.007552 -0.001281
16.24386 2.77369 2.38066 -0.003097 0.001688 -0.000286
15.06030 2.46875 9.42649 0.003207 0.003451 0.003899
11.54492 3.12332 7.43219 0.008041 0.007232 -0.002124
12.04802 0.48396 10.77577 -0.005323 -0.002380 0.004582
14.27988 5.97697 13.76961 -0.000244 0.000211 0.005018
13.14420 16.48856 15.34879 0.002652 0.001478 0.003978
14.96373 9.02061 12.08327 0.002144 -0.005616 -0.010023
10.74880 12.37661 0.53527 0.000758 -0.002376 0.004171
16.40218 14.56058 4.85787 -0.004737 -0.003542 -0.004872
13.66047 14.84432 1.46000 -0.004478 -0.001299 0.001449
0.22070 14.69851 14.29052 0.003639 -0.001404 0.001070
6.46160 4.19606 7.19922 -0.007882 -0.000188 0.004243
7.35633 3.24170 6.02090 -0.008079 -0.005626 -0.004911
7.46714 5.00286 5.98917 -0.004265 0.007635 -0.009143
3.56100 3.12943 15.11056 0.005073 0.002738 -0.004398
2.46965 2.02652 14.22763 0.002332 -0.001007 -0.005074
3.52021 1.39987 15.51971 0.004595 -0.001095 -0.000915
3.32871 7.04940 16.29449 -0.000831 -0.000488 -0.004433
2.49039 6.44976 14.83020 0.014103 0.002502 -0.003975
3.54480 5.36837 15.78306 -0.004253 -0.000574 -0.001778
5.14361 8.91268 16.18515 -0.001197 -0.005076 0.000953
4.89862 10.66126 16.36619 -0.002307 0.001234 -0.001605
3.60748 9.63655 15.68385 0.000784 -0.000405 -0.001692
0.38769 16.21773 6.39243 -0.008701 0.001254 0.002822
2.06700 16.65731 6.75008 -0.001101 -0.000398 0.005337
1.69738 15.29251 5.66868 0.003329 -0.008937 -0.002864
6.20014 7.42259 3.55433 -0.002608 -0.001970 -0.006152
7.05113 6.73490 4.94680 -0.000336 -0.008304 -0.001322
7.95423 7.40329 3.57916 0.002621 -0.001908 -0.006758
6.94139 9.68366 16.15148 0.000199 -0.007514 0.006995
7.74065 10.50600 14.78159 0.001201 -0.000647 -0.005272
8.60705 10.19501 16.27895 0.003415 0.002704 0.001550
7.20467 14.79294 1.20762 -0.000114 -0.019127 0.001332
6.69487 16.49812 0.99225 -0.002415 0.006395 -0.002337
8.42651 16.11513 1.31560 0.006908 0.002883 0.002916
16.11033 15.91747 7.67824 -0.003452 -0.001376 -0.003837
15.60729 16.69461 9.16611 -0.001280 0.002846 0.007939
14.44526 16.49299 7.83992 0.001557 0.006088 -0.002251
12.17537 4.41458 2.49535 0.003870 -0.003927 0.001681
13.57394 5.53325 2.38236 0.000783 0.002799 0.003061
12.58483 5.17837 0.93899 0.000561 -0.000494 -0.005239
16.89846 15.72390 16.79623 0.000063 0.004895 -0.004339
15.22701 15.10004 16.85225 0.003177 -0.000097 -0.001969
15.67289 16.50843 0.64434 0.001888 0.004916 0.008366
14.21697 2.03586 12.57816 -0.001218 0.002704 -0.007699
13.38962 3.08997 13.74985 0.001905 0.003741 0.008821
12.43981 1.91065 12.82435 0.001596 -0.007678 -0.001817
0.93913 7.54060 4.64529 -0.003684 0.002811 0.007320
1.39325 6.08280 3.73433 0.002742 -0.004767 -0.005435
16.85817 6.82395 3.48860 -0.002822 0.001736 -0.002644
14.50058 9.90887 4.13223 0.006455 0.003427 0.001675
15.29062 8.36779 4.53595 -0.002620 -0.001152 0.002251
14.53836 9.33852 5.81407 0.004305 0.001121 0.002976
11.30339 14.37697 10.25460 -0.001285 0.007232 -0.006256
10.33457 12.91955 10.09501 0.000266 -0.009079 -0.004430
10.38770 13.76055 11.63880 -0.005426 0.000076 0.008943
15.62436 13.91873 2.26645 -0.000596 0.007602 -0.000562
15.97081 12.31133 2.93407 -0.004772 -0.002317 0.007151
14.52120 12.55348 1.95219 -0.000361 0.000279 -0.002393
13.35255 14.41575 12.71022 0.000209 0.003804 -0.002662
12.96689 16.12750 12.96588 0.001553 -0.004855 -0.005416
11.73522 15.02980 12.34939 -0.016519 -0.007894 -0.002850
3.45307 11.65397 6.29726 0.001488 0.005722 -0.002992
5.22509 11.60084 6.11262 -0.000861 0.009821 -0.001773
4.48423 11.45801 7.72710 0.001815 -0.000792 0.007705
9.13932 8.06566 9.42558 -0.004774 -0.001633 0.001698
8.05478 9.19226 8.58213 0.001788 0.001728 -0.000398
7.45597 8.22549 9.95011 0.002650 -0.003124 0.004023
13.29833 16.44340 4.03536 0.000760 -0.000245 -0.005779
14.17793 17.02720 2.61247 -0.008386 -0.001240 -0.004847
12.92164 0.90408 3.37962 0.007060 -0.002582 -0.000953
13.61226 3.95165 6.20333 0.005216 -0.001951 0.003298
13.60958 4.75717 4.63579 0.003461 0.004627 -0.005316
12.82385 3.16964 4.80838 -0.001102 -0.006712 -0.002623
15.74035 6.68564 7.02318 -0.003782 -0.007834 -0.006621
10.94956 6.33578 8.14896 0.009375 0.005564 -0.001717
0.67682 9.22096 8.94738 -0.006520 -0.009486 -0.006389
16.04526 11.86323 11.11164 0.019552 -0.010741 0.031472
10.07510 9.17548 13.40977 0.001696 0.007266 0.000839
9.09371 6.43460 16.41478 0.005243 -0.000817 0.008152
14.96192 6.91559 0.64028 -0.032145 0.022319 0.007725
10.61143 7.71149 15.43388 0.000734 0.001130 -0.001027
11.99109 7.08396 14.47993 -0.004112 -0.003869 0.000566
10.82931 5.94807 15.20149 0.006159 -0.000065 0.006581
-----------------------------------------------------------------------------------
total drift: 0.055792 -0.037176 0.071668
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9813160452 eV
energy without entropy= -2280.0050077725 energy(sigma->0) = -2279.98921329
d Force = 0.1039190E-02[ 0.849E-04, 0.199E-02] d Energy = 0.1043647E-02-0.446E-05
d Force = 0.4116540E+01[ 0.412E+01, 0.412E+01] d Ewald = 0.4116540E+01-0.479E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001044 1 .order -0.001039 -0.001993 -0.000085
(g-gl).g = 0.316E-02 g.g = 0.320E-02 gl.gl = 0.500E-02
g(Force) = 0.320E-02 g(Stress)= 0.000E+00 ortho = 0.530E-04
gamma = 0.63277
trial = 0.61639
opt step = 0.64380 (harmonic = 0.64380) maximal distance =0.00163399
next E = -2279.981313 (d E = -0.00104)
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----------------------------------------- Iteration 17( 1) ---------------------------------------