vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.21 23:05:24
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 1251 (LKU-53) GPU (test-2)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 1251 (LKU-53) GPU (test-2)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.040 0.086 0.995- 218 1.48 137 1.68 71 1.95 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.69 73 1.94
3 0.984 0.275 0.040- 217 1.48 229 1.62 138 1.65 71 1.89
4 0.311 0.240 0.295- 130 1.67 129 1.67 107 1.84 72 1.87
5 0.099 0.106 0.525- 131 1.65 132 1.65 134 1.67 73 1.93
6 0.281 0.105 0.785- 133 1.64 165 1.64 153 1.64 108 1.85
7 0.096 0.272 0.619- 142 1.65 134 1.65 136 1.66 194 1.69
8 0.270 0.269 0.699- 133 1.65 135 1.66 136 1.70 74 1.89
9 0.018 0.460 0.992- 221 1.48 138 1.75 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.68 72 1.90 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.93 82 1.94 75 1.95
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.67 76 1.93
13 0.086 0.376 0.463- 142 1.63 141 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 1.78 82 1.93 85 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.69 184 1.70 124 1.85
18 0.099 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.97
19 0.241 0.932 0.271- 145 1.64 147 1.65 149 1.69 148 1.70
20 0.086 0.851 0.465- 152 1.65 151 1.69 150 1.70 111 1.85
21 0.258 0.759 0.862- 189 1.65 79 1.97 83 1.99 85 2.01
22 0.094 0.944 0.625- 132 1.65 213 1.67 152 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.66 154 1.68 84 1.88 83 1.94
24 0.403 0.123 0.915- 223 1.50 224 1.50 165 1.65 88 1.85
25 0.582 0.093 0.381- 158 1.66 156 1.68 180 1.71 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.68 112 1.84
27 0.568 0.237 0.250- 225 1.50 157 1.66 156 1.69 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.64 158 1.67 159 1.68
29 0.576 0.119 0.852- 161 1.64 187 1.67 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.64 162 1.68 172 1.69 74 1.93
31 0.572 0.255 0.725- 163 1.58 161 1.74 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.70 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.65 167 1.67 86 1.91
34 0.407 0.576 0.118- 178 1.61 140 1.67 168 1.69 170 1.70
35 0.568 0.593 0.227- 170 1.66 167 1.68 169 1.69 89 2.17
36 0.446 0.400 0.461- 171 1.67 172 1.67 125 1.86 90 1.94
37 0.446 0.652 0.660- 226 1.48 176 1.66 80 1.94 92 1.96
38 0.599 0.663 0.750- 173 1.64 174 1.64 176 1.65 175 1.67
39 0.419 0.711 0.968- 227 1.53 189 1.75 113 1.92 178 1.93 93 2.06
40 0.597 0.772 0.384- 179 1.70 183 1.73 209 1.76 89 2.06
41 0.415 0.931 0.194- 148 1.58 182 1.58 114 1.81
42 0.583 0.932 0.274- 179 1.65 180 1.65 181 1.67 182 1.71
43 0.436 0.796 0.503- 186 1.65 184 1.73 183 1.73 92 1.94
44 0.597 0.804 0.861- 185 1.66 216 1.68 174 1.69 93 1.84
45 0.429 0.941 0.618- 154 1.64 160 1.65 188 1.65 186 1.66
46 0.559 0.962 0.759- 228 1.47 185 1.64 187 1.65 188 1.66
47 0.720 0.067 0.975- 196 1.65 190 1.68 191 1.72 100 1.88
48 0.931 0.077 0.439- 131 1.68 115 1.86 96 1.87 94 1.92
49 0.820 0.190 0.087- 191 1.62 116 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.87 94 1.88 95 1.97
51 0.753 0.105 0.523- 193 1.67 96 1.91 98 1.93 97 2.00
52 0.901 0.009 0.908- 212 1.69 137 1.70 117 1.86 100 1.89
53 0.760 0.225 0.667- 193 1.67 195 1.74 118 1.86 87 1.88
54 0.927 0.292 0.715- 230 1.49 195 1.68 194 1.71 99 2.00
55 0.774 0.468 0.989- 207 1.64 198 1.64 197 1.65 206 1.65
56 0.991 0.322 0.325- 192 1.65 201 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.49 198 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 200 1.66 199 1.66 120 1.86
59 0.892 0.476 0.839- 206 1.69 102 1.91 81 1.91 99 1.98
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 1.67 205 1.68 102 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 1.68 208 1.69 104 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.73 126 1.87 105 1.91
65 0.837 0.782 0.251- 237 1.49 235 1.49 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.67 211 1.69 209 1.74
67 0.913 0.775 0.891- 203 1.67 215 1.71 155 1.74 106 1.96
68 0.795 0.920 0.623- 214 1.70 211 1.72 123 1.87 98 1.92
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.70 106 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- 274 1.11 239 1.11 3 1.89 1 1.95
72 0.235 0.317 0.314- 240 1.10 275 1.10 4 1.87 10 1.90
73 0.188 0.125 0.459- 241 1.11 276 1.11 5 1.93 2 1.94
74 0.339 0.293 0.617- 242 1.11 277 1.11 8 1.89 30 1.93
75 0.994 0.531 0.073- 278 1.10 243 1.10 9 1.91 11 1.95
76 0.162 0.537 0.146- 244 1.11 279 1.11 12 1.93 11 1.93
77 0.165 0.441 0.424- 245 1.11 280 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.10 220 1.10 373 1.10 144 1.44
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.94 21 1.97
80 0.376 0.590 0.726- 282 1.11 247 1.12 37 1.94 15 1.97
81 0.989 0.496 0.891- 248 1.11 283 1.11 9 1.90 59 1.91
82 0.085 0.701 0.091- 249 1.11 284 1.11 16 1.93 11 1.94
83 0.281 0.864 0.816- 250 1.11 285 1.11 23 1.94 21 1.99
84 0.184 0.894 0.663- 251 1.10 286 1.11 22 1.87 23 1.88
85 0.178 0.757 0.947- 252 1.11 287 1.11 16 1.94 21 2.01
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.91 33 1.91
87 0.672 0.289 0.684- 254 1.10 289 1.11 53 1.88 31 1.95
88 0.500 0.170 0.909- 290 1.10 255 1.11 24 1.85 29 1.86
89 0.592 0.668 0.325- 291 1.11 256 1.11 40 2.06 35 2.17
90 0.340 0.424 0.432- 292 1.11 257 1.11 36 1.94 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 1.11 295 1.11 44 1.84 39 2.06
94 0.924 0.084 0.327- 261 1.11 296 1.11 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 1.87 51 1.91
97 0.680 0.117 0.433- 299 1.11 264 1.11 25 1.94 51 2.00
98 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.92 51 1.93
99 0.898 0.370 0.797- 266 1.11 301 1.11 59 1.98 54 2.00
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 372 1.10 234 1.10 202 1.42
102 0.857 0.548 0.762- 303 1.11 268 1.11 61 1.89 59 1.91
103 0.688 0.696 0.015- 269 1.11 304 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 1.10 63 1.85 65 1.89
105 0.737 0.854 0.075- 271 1.10 306 1.11 64 1.91 62 1.93
106 0.957 0.839 0.807- 307 1.11 272 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 308 1.10 309 1.10 4 1.84
108 0.203 0.123 0.857- 313 1.09 312 1.10 311 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.10 315 1.10 316 1.10 14 1.86
110 0.276 0.572 0.917- 318 1.09 317 1.09 319 1.11 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.10 322 1.10 20 1.85
112 0.414 0.398 0.225- 324 1.09 323 1.09 325 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
114 0.433 0.924 0.090- 331 1.10 330 1.10 329 1.13 41 1.81
115 0.908 0.975 0.471- 332 1.09 333 1.10 334 1.10 48 1.86
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.10 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.11 52 1.86
118 0.779 0.152 0.745- 343 1.10 341 1.10 342 1.10 53 1.86
119 0.033 0.384 0.247- 346 1.10 344 1.10 345 1.10 56 1.86
120 0.886 0.548 0.285- 347 1.10 348 1.10 349 1.10 58 1.86
121 0.645 0.786 0.629- 350 1.09 352 1.09 351 1.11 60 1.89
122 0.889 0.759 0.158- 355 1.10 354 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 1.10 360 1.10 361 1.10 17 1.85
125 0.475 0.479 0.528- 363 1.10 364 1.10 362 1.10 36 1.86
126 0.773 0.993 0.181- 365 1.10 366 1.10 367 1.10 64 1.87
127 0.802 0.220 0.299- 368 1.10 369 1.10 370 1.10 50 1.87
128 0.666 0.403 0.896- 380 1.10 378 1.10 379 1.10 207 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 1.65 48 1.68
132 0.106 0.030 0.585- 5 1.65 22 1.65
133 0.279 0.176 0.720- 6 1.64 8 1.65
134 0.090 0.183 0.583- 7 1.65 5 1.67
135 0.291 0.328 0.773- 8 1.66 14 1.69
136 0.175 0.280 0.674- 7 1.66 8 1.70
137 0.953 0.081 0.951- 1 1.68 52 1.70
138 0.981 0.365 0.006- 3 1.65 9 1.75
139 0.252 0.482 0.286- 12 1.67 10 1.68
140 0.329 0.565 0.174- 12 1.64 34 1.67
141 0.056 0.312 0.396- 56 1.66 13 1.66
142 0.109 0.332 0.544- 13 1.63 7 1.65
143 0.280 0.483 0.792- 14 1.68 15 1.73
144 0.006 0.429 0.478- 78 1.44 13 1.67
145 0.250 0.855 0.328- 19 1.64 17 1.69
146 0.097 0.860 0.056- 18 1.68 16 1.78
147 0.239 0.008 0.329- 19 1.65 2 1.69
148 0.328 0.936 0.225- 41 1.58 19 1.70
149 0.176 0.928 0.197- 19 1.69 18 1.79
150 0.181 0.822 0.464- 17 1.69 20 1.70
151 0.014 0.786 0.449- 63 1.68 20 1.69
152 0.066 0.885 0.552- 20 1.65 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.768 0.953- 16 1.73 67 1.74
156 0.564 0.168 0.321- 25 1.68 27 1.69
157 0.490 0.250 0.195- 27 1.66 26 1.68
158 0.504 0.078 0.437- 25 1.66 28 1.67
159 0.347 0.072 0.433- 2 1.67 28 1.68
160 0.423 0.018 0.560- 28 1.64 45 1.65
161 0.594 0.167 0.772- 29 1.64 31 1.74
162 0.421 0.169 0.535- 28 1.63 30 1.68
163 0.536 0.314 0.785- 31 1.58
164 0.510 0.240 0.645- 30 1.64 31 1.75
165 0.367 0.105 0.828- 6 1.64 24 1.65
166 0.401 0.331 0.079- 26 1.67 32 1.70
167 0.574 0.507 0.273- 33 1.67 35 1.68
168 0.410 0.491 0.068- 32 1.67 34 1.69
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.66 34 1.70
171 0.505 0.407 0.384- 33 1.65 36 1.67
172 0.459 0.317 0.511- 36 1.67 30 1.69
173 0.591 0.586 0.806- 375 0.97 38 1.64
174 0.634 0.736 0.800- 38 1.64 44 1.69
175 0.662 0.639 0.680- 60 1.66 38 1.67
176 0.514 0.692 0.715- 38 1.65 37 1.66
177 0.516 0.404 0.003- 376 0.97 32 1.65
178 0.401 0.653 0.063- 34 1.61 39 1.93
179 0.600 0.852 0.325- 42 1.65 40 1.70
180 0.595 0.012 0.325- 42 1.65 25 1.71
181 0.624 0.935 0.186- 42 1.67 64 1.73
182 0.485 0.929 0.255- 41 1.58 42 1.71
183 0.515 0.780 0.442- 40 1.73 43 1.73
184 0.352 0.818 0.452- 17 1.70 43 1.73
185 0.571 0.880 0.807- 46 1.64 44 1.66
186 0.457 0.870 0.559- 43 1.65 45 1.66
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.65 46 1.66
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 1.72
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 1.69 54 1.71
195 0.847 0.276 0.661- 54 1.68 53 1.74
196 0.652 0.105 0.917- 47 1.65 29 1.73
197 0.833 0.435 0.057- 377 0.98 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.352- 63 1.65 58 1.66
200 0.025 0.616 0.217- 58 1.66 11 1.69
201 0.910 0.358 0.364- 371 0.99 56 1.65
202 0.655 0.455 0.388- 101 1.42 33 1.65
203 0.892 0.693 0.842- 61 1.67 67 1.67
204 0.949 0.674 0.701- 374 0.97 61 1.66
205 0.797 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.910- 55 1.65 59 1.69
207 0.712 0.399 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.67 63 1.69
209 0.685 0.778 0.437- 66 1.74 40 1.76
210 0.757 0.699 0.557- 66 1.66 60 1.67
211 0.789 0.852 0.550- 66 1.69 68 1.72
212 0.927 0.996 0.814- 52 1.69 69 1.70
213 0.029 0.947 0.698- 22 1.67 69 1.67
214 0.885 0.933 0.665- 69 1.68 68 1.70
215 0.829 0.788 0.942- 67 1.71 62 1.72
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.48
219 0.230 0.626 0.262- 12 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.940 0.511 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.50
224 0.347 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.50
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.025- 39 1.53
228 0.630 0.983 0.715- 46 1.47
229 0.897 0.241 0.027- 3 1.62
230 0.940 0.222 0.765- 54 1.49
231 0.036 0.557 0.351- 58 1.49
232 0.778 0.628 0.138- 57 1.49
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.426- 101 1.10
235 0.768 0.834 0.240- 65 1.49
236 0.033 0.906 0.181- 18 1.49
237 0.805 0.709 0.286- 65 1.49
238 0.053 0.059 0.143- 70 1.11
239 0.109 0.212 0.029- 71 1.11
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.570 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.11
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.11
247 0.339 0.561 0.681- 80 1.12
248 0.035 0.477 0.851- 81 1.11
249 0.050 0.734 0.134- 82 1.11
250 0.344 0.868 0.832- 83 1.11
251 0.159 0.843 0.694- 84 1.10
252 0.181 0.693 0.956- 85 1.11
253 0.627 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.10
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.649 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.11
261 0.981 0.064 0.304- 94 1.11
262 0.888 0.085 0.156- 95 1.10
263 0.850 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.929 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
269 0.676 0.662 0.962- 103 1.11
270 0.884 0.886 0.342- 104 1.10
271 0.724 0.810 0.120- 105 1.10
272 0.974 0.791 0.767- 106 1.11
273 0.139 0.061 0.088- 70 1.11
274 0.061 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.10
276 0.229 0.152 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.11
278 0.966 0.498 0.121- 75 1.10
279 0.191 0.537 0.088- 76 1.11
280 0.187 0.475 0.474- 77 1.11
281 0.239 0.695 0.730- 79 1.10
282 0.419 0.544 0.741- 80 1.11
283 0.994 0.560 0.896- 81 1.11
284 0.146 0.713 0.109- 82 1.11
285 0.252 0.903 0.859- 83 1.11
286 0.209 0.869 0.610- 84 1.11
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.11
289 0.688 0.335 0.726- 87 1.11
290 0.520 0.181 0.970- 88 1.10
291 0.561 0.633 0.369- 89 1.11
292 0.309 0.407 0.486- 90 1.11
293 0.426 0.426 0.880- 91 1.11
294 0.352 0.748 0.599- 92 1.11
295 0.483 0.741 0.851- 93 1.11
296 0.882 0.038 0.311- 94 1.11
297 0.951 0.162 0.139- 95 1.10
298 0.882 0.144 0.550- 96 1.11
299 0.676 0.182 0.433- 97 1.11
300 0.707 0.028 0.628- 98 1.11
301 0.837 0.349 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.11
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.11
307 0.013 0.857 0.833- 106 1.11
308 0.379 0.245 0.420- 107 1.10
309 0.431 0.189 0.351- 107 1.10
310 0.437 0.292 0.349- 107 1.09
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.10
313 0.206 0.082 0.905- 108 1.09
314 0.195 0.411 0.950- 109 1.10
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.920- 109 1.10
317 0.301 0.520 0.944- 110 1.09
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.914- 110 1.11
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.10
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.09
324 0.413 0.393 0.289- 112 1.09
325 0.466 0.432 0.209- 112 1.10
326 0.407 0.565 0.942- 113 1.09
327 0.453 0.613 0.862- 113 1.10
328 0.504 0.595 0.949- 113 1.10
329 0.422 0.863 0.071- 114 1.13
330 0.392 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.10
332 0.944 0.928 0.448- 115 1.09
333 0.915 0.973 0.535- 115 1.10
334 0.847 0.962 0.457- 115 1.10
335 0.714 0.257 0.145- 116 1.10
336 0.795 0.323 0.139- 116 1.10
337 0.738 0.302 0.055- 116 1.10
338 0.990 0.917 0.979- 117 1.10
339 0.892 0.880 0.983- 117 1.09
340 0.918 0.963 0.038- 117 1.11
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.10
343 0.729 0.112 0.748- 118 1.10
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.853 0.545 0.339- 120 1.10
350 0.663 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.11
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 1.10
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.877 0.720- 123 1.08
359 0.203 0.680 0.367- 124 1.10
360 0.306 0.677 0.357- 124 1.10
361 0.263 0.668 0.451- 124 1.10
362 0.535 0.470 0.549- 125 1.10
363 0.472 0.536 0.500- 125 1.10
364 0.437 0.480 0.580- 125 1.10
365 0.779 0.959 0.235- 126 1.10
366 0.830 0.993 0.152- 126 1.10
367 0.757 0.053 0.197- 126 1.10
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.10
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.99
372 0.642 0.369 0.475- 101 1.10
373 0.039 0.538 0.522- 78 1.10
374 0.940 0.692 0.648- 204 0.97
375 0.590 0.535 0.782- 173 0.97
376 0.532 0.375 0.957- 177 0.97
377 0.876 0.404 0.037- 197 0.98
378 0.622 0.450 0.900- 128 1.10
379 0.703 0.413 0.844- 128 1.10
380 0.635 0.347 0.887- 128 1.10
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.1931281882
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( 0.0000000000, -0.0428750000, -17.1500000000)
A2 = ( 0.0000000000, 17.1500000000, 0.0428750000)
A3 = ( 17.1500000000, 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
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5044.1693
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
position of ions in fractional coordinates (direct lattice)
0.039922050 0.086241060 0.995232770
0.263060950 0.085941960 0.384392440
0.983918620 0.275354900 0.040098630
0.311160680 0.240343950 0.294765150
0.099123350 0.105687730 0.525087640
0.281088840 0.104780230 0.784707670
0.095582810 0.272078990 0.618773330
0.269756110 0.269148410 0.699276130
0.017714660 0.459676120 0.991601180
0.253436300 0.415694760 0.358605540
0.067871810 0.596649970 0.130072650
0.245408870 0.553223270 0.219319750
0.086285820 0.375670070 0.462802180
0.288973360 0.398682350 0.841169140
0.296455540 0.581829700 0.808168100
0.080641520 0.772671430 0.002957050
0.261943620 0.803361840 0.411350100
0.098561560 0.926085390 0.128013800
0.241102070 0.932000280 0.271240630
0.086046110 0.850937450 0.465235610
0.258476000 0.759423130 0.862253180
0.093848140 0.943663500 0.625370960
0.271007680 0.925094980 0.721605880
0.402806620 0.122651130 0.915165300
0.582091060 0.093008660 0.381425990
0.411670810 0.305084800 0.171739880
0.568276530 0.236615300 0.249607330
0.423948750 0.084798510 0.491697710
0.576148160 0.118806920 0.852466100
0.438596940 0.252814370 0.582865790
0.571821780 0.254906890 0.725193250
0.421195450 0.408048190 0.019204780
0.582201610 0.428438800 0.330002720
0.407407250 0.576381360 0.117616080
0.567966850 0.592939170 0.226726050
0.446039360 0.399588370 0.460705350
0.445529370 0.651599550 0.659961850
0.598919450 0.663149170 0.750089860
0.419107590 0.710817750 0.968315950
0.597435380 0.772385110 0.384187780
0.415124290 0.931038480 0.194396080
0.582658400 0.931972180 0.274026550
0.435704200 0.795567590 0.502532090
0.596548510 0.803947020 0.861483690
0.429082040 0.941114460 0.618334740
0.559024560 0.962247530 0.758889760
0.719525400 0.067118400 0.974856870
0.931159060 0.076620730 0.439022400
0.820433570 0.189670550 0.086876020
0.897076360 0.174468060 0.271499610
0.753111130 0.104793960 0.522613610
0.901410590 0.008732060 0.908220730
0.759666510 0.225347000 0.666728880
0.927192740 0.292497630 0.715333830
0.773533100 0.467815520 0.989240000
0.991153250 0.321762650 0.325366350
0.707585210 0.615461160 0.089737680
0.979499430 0.601024680 0.301068660
0.891873120 0.476398950 0.839288770
0.720827650 0.707948560 0.647090690
0.870504130 0.657093210 0.754629880
0.736415010 0.791429840 0.981343240
0.935080480 0.762466800 0.396537550
0.697006450 0.948129830 0.117622630
0.837307680 0.782339360 0.251329690
0.768350130 0.772998080 0.495057280
0.913349340 0.774514300 0.890756390
0.795457210 0.919677680 0.622799630
0.943846400 0.930035640 0.742718210
0.079950540 0.033056150 0.090578940
0.052783850 0.199135800 0.000997780
0.235402130 0.316558320 0.313587310
0.188080800 0.124951760 0.459066710
0.339470050 0.292700560 0.617255060
0.994239630 0.531497120 0.073341150
0.162263320 0.537286840 0.145693790
0.165140210 0.441113660 0.423788150
0.999757620 0.489182480 0.535347630
0.232970590 0.673920510 0.790536640
0.376216770 0.590427010 0.725686260
0.988519690 0.495904510 0.891032880
0.084718210 0.701463850 0.090586380
0.281149910 0.863506240 0.816345210
0.183537700 0.894288680 0.662984930
0.177826060 0.756929130 0.947346720
0.611564840 0.335942130 0.275273440
0.672205910 0.288967330 0.683961590
0.499746980 0.170221050 0.909455740
0.592438110 0.668355070 0.324715830
0.339570770 0.424197840 0.431501750
0.379524150 0.393544080 0.911874970
0.402379290 0.715156180 0.575247850
0.514481620 0.751229420 0.906741500
0.924346270 0.083991990 0.327487140
0.891972700 0.148377520 0.159749220
0.855743020 0.135387600 0.491283450
0.679863330 0.117452490 0.432928610
0.741472010 0.007484960 0.577999070
0.898465410 0.369522220 0.797318760
0.792109670 0.021594710 0.906603550
0.686149850 0.407707570 0.448598630
0.856514770 0.548137710 0.761723070
0.687752720 0.696018960 0.015404210
0.909534850 0.832235700 0.318090190
0.737476220 0.854062750 0.074790330
0.956610970 0.838775800 0.806609850
0.397334990 0.242954410 0.358806900
0.203058700 0.123419560 0.856738760
0.200740040 0.373228120 0.899076900
0.275809580 0.571596430 0.916888080
0.081192810 0.922225570 0.383789320
0.414013580 0.398069220 0.225149650
0.446543660 0.611244050 0.925346640
0.432727450 0.924202290 0.090434440
0.908288720 0.975184840 0.470785470
0.762713530 0.276967320 0.108382490
0.927949710 0.932968720 0.981255340
0.778852970 0.151709220 0.744622640
0.032812590 0.384301830 0.247250250
0.886376480 0.547961250 0.284600940
0.644820710 0.785656800 0.628641940
0.888684080 0.759212080 0.157752660
0.749672100 0.890287870 0.717243020
0.258111690 0.697254410 0.393627670
0.474984490 0.478578220 0.528456810
0.773170520 0.992683270 0.181394670
0.802324500 0.220214340 0.298813320
0.665549940 0.402556000 0.895713100
0.272553360 0.153079420 0.315894250
0.337385300 0.249207960 0.201087690
0.021236770 0.099324790 0.469174200
0.106160910 0.030341700 0.584733630
0.278773730 0.175830260 0.720498990
0.089503270 0.183293770 0.582611990
0.290854290 0.327559600 0.773066090
0.174512720 0.280458150 0.673626650
0.952539570 0.081363390 0.951233010
0.981021870 0.365253090 0.005886070
0.252473950 0.482199950 0.286016480
0.328761160 0.565095370 0.173591140
0.056314940 0.312159470 0.396333260
0.109465980 0.331778860 0.544337050
0.279870370 0.483358860 0.792457320
0.005821440 0.428718940 0.478071780
0.250401970 0.854819020 0.327713410
0.096984800 0.860164710 0.055676240
0.238658430 0.008065150 0.329317780
0.328474340 0.936467750 0.224579500
0.176228570 0.927710370 0.197357260
0.180777410 0.821968160 0.464078160
0.014415940 0.785724640 0.448861920
0.066025020 0.885421290 0.552492520
0.267382520 0.018876200 0.744759290
0.346246210 0.916903540 0.659629610
0.992782070 0.767509880 0.953244230
0.564036580 0.168339030 0.320999410
0.489662520 0.250240110 0.194912920
0.504281220 0.078398670 0.436901310
0.346564030 0.072074980 0.433106140
0.422985290 0.017797810 0.560427080
0.594281250 0.167071680 0.771519180
0.421264200 0.169260660 0.535251070
0.535562170 0.314053100 0.785118680
0.510339150 0.239558630 0.644945030
0.366609340 0.104689650 0.827644650
0.401134860 0.331193070 0.078669650
0.574263460 0.506871330 0.272923740
0.410236880 0.491144570 0.068299010
0.636780240 0.602795580 0.157155470
0.483336950 0.588874350 0.180480830
0.505372270 0.406942370 0.383967330
0.459492110 0.317205460 0.511205490
0.591255140 0.586140940 0.806372830
0.633935780 0.736224350 0.800499080
0.661532670 0.638829850 0.679918770
0.514446640 0.692400300 0.714623500
0.516224180 0.403837500 0.003367070
0.401028900 0.652798530 0.063348920
0.599799890 0.852254490 0.324992460
0.594974600 0.012114770 0.325017270
0.623823760 0.934652100 0.185808420
0.485101130 0.928802970 0.254703310
0.515490360 0.779879060 0.442475530
0.351546430 0.817978560 0.451623640
0.571242040 0.880125020 0.807026460
0.456936810 0.870423730 0.558891890
0.545824860 0.030665780 0.824887320
0.491009310 0.954422460 0.690638620
0.338627830 0.738157480 0.911711590
0.679269850 0.010948360 0.044192830
0.771856310 0.133205940 0.028698030
0.968980160 0.237998050 0.284083190
0.737176040 0.177316440 0.585205320
0.012391710 0.297900220 0.664132150
0.847317850 0.275794740 0.661436060
0.652324840 0.105039880 0.917103660
0.833130190 0.434676620 0.057008190
0.727007230 0.539884230 0.031711920
0.959010180 0.680985300 0.351514060
0.024800810 0.615700270 0.216648570
0.910498260 0.357679620 0.363599560
0.654744690 0.454787010 0.387678630
0.891542510 0.693132030 0.842312340
0.949432980 0.673773320 0.700693730
0.797148440 0.702387160 0.708325210
0.824077190 0.487169180 0.909662190
0.712010360 0.398515100 0.965376880
0.850859490 0.754617230 0.446757610
0.684982730 0.777845820 0.437437140
0.756737940 0.699124750 0.556794320
0.789134770 0.851791840 0.549629410
0.926576180 0.996238070 0.813723990
0.028694240 0.946842630 0.697519220
0.884545770 0.933300660 0.664695280
0.828875780 0.788311180 0.942032870
0.674586310 0.827289080 0.915962710
0.987129720 0.280079040 0.126316100
0.096069520 0.056945700 0.936887030
0.229912730 0.626316530 0.262198660
0.012869900 0.466632340 0.594057540
0.102612080 0.445046980 0.993805730
0.939580660 0.511212640 0.534525640
0.407916750 0.047015030 0.958908620
0.346582390 0.173125970 0.959220390
0.625337820 0.199853450 0.194978860
0.487566890 0.589555680 0.617028830
0.411434790 0.779029620 0.024569110
0.629806670 0.983226400 0.715273410
0.896991160 0.240755380 0.027454060
0.940335310 0.222027030 0.764644190
0.035626300 0.556965440 0.350825700
0.778405450 0.627525530 0.138201170
0.709111990 0.446592180 0.494156630
0.734635850 0.371607000 0.426485310
0.768060920 0.833801740 0.240203420
0.032795660 0.905921060 0.180890000
0.805444970 0.709408680 0.286458080
0.053426130 0.059152650 0.143391850
0.109198230 0.212446380 0.029383630
0.190611140 0.289528550 0.350952870
0.163819670 0.174988180 0.426012800
0.350369860 0.355894760 0.624232950
0.947272300 0.570318220 0.052493580
0.141311120 0.476725000 0.152945960
0.131176020 0.483701760 0.389135290
0.170371450 0.661939930 0.800091040
0.339359390 0.560702580 0.681158820
0.035490570 0.476978400 0.851130410
0.050038390 0.734132930 0.133989690
0.343769950 0.868071360 0.831543560
0.158757990 0.843490800 0.694126570
0.181168110 0.692833370 0.956022430
0.627177400 0.355791690 0.215724880
0.660250500 0.320128380 0.628832700
0.494004490 0.227680590 0.880036800
0.653697290 0.648704080 0.331009630
0.342632090 0.488612590 0.437968950
0.398111590 0.332069160 0.903479840
0.375443260 0.668381950 0.539620440
0.548261080 0.696685810 0.913428940
0.980945270 0.063768790 0.304114880
0.887604530 0.084567330 0.156015620
0.850369190 0.195267040 0.468465260
0.720063220 0.105652120 0.383671630
0.698218060 0.975224810 0.542459940
0.928562010 0.340219080 0.846584850
0.779691020 0.052957170 0.851806820
0.792884800 0.537250050 0.761891400
0.675905020 0.662402810 0.961646990
0.883992610 0.885619020 0.342470890
0.723737220 0.809941530 0.119647660
0.973861530 0.790780660 0.767062340
0.138612310 0.060666010 0.088230610
0.061459940 0.212561480 0.938474240
0.205929230 0.327893340 0.257528570
0.229323250 0.152380170 0.500657550
0.305340560 0.288087450 0.562629010
0.966394490 0.497581380 0.120530870
0.191042800 0.537417900 0.087852530
0.187489410 0.475253260 0.473681000
0.238513700 0.694864460 0.729995010
0.418624550 0.543968320 0.740711180
0.994009640 0.560060700 0.895599990
0.145642860 0.712803160 0.109247970
0.252478590 0.902539270 0.859280820
0.209461250 0.869003330 0.609662730
0.215561140 0.779048830 0.995132320
0.668582890 0.321666580 0.302013080
0.687906600 0.334910860 0.726318280
0.519519560 0.180653450 0.969745860
0.561167120 0.633171260 0.368895430
0.308670300 0.406574380 0.485611090
0.425540900 0.425838120 0.880012750
0.351837010 0.747530600 0.599368280
0.483458600 0.740575880 0.850720260
0.882007210 0.038099230 0.311211730
0.951286530 0.161897280 0.138636740
0.881908770 0.143822700 0.549790050
0.676345490 0.182043530 0.433485490
0.706551040 0.028214160 0.628298770
0.837385460 0.348506990 0.802666340
0.770873580 0.961617050 0.895220060
0.876969920 0.526098110 0.704728160
0.630546970 0.721844820 0.031094910
0.960848860 0.848823940 0.283326840
0.800076300 0.865646380 0.085042140
0.012568320 0.857101010 0.833275380
0.378734980 0.244641120 0.419893640
0.430636290 0.189018410 0.350838040
0.437191230 0.291787760 0.349091860
0.208757560 0.182463580 0.881087640
0.145380210 0.118082820 0.829278520
0.206254560 0.081534920 0.905020530
0.195257770 0.411046250 0.950236960
0.146750180 0.376138890 0.864599160
0.208027530 0.313038340 0.920290440
0.301435790 0.519654020 0.943847150
0.287157390 0.621682710 0.954396600
0.211980780 0.561912570 0.914407220
0.022952320 0.945494340 0.372918380
0.120969290 0.971224340 0.393586570
0.099393220 0.891749290 0.330316210
0.363592090 0.432818830 0.207293540
0.413226860 0.392819370 0.288598550
0.465917180 0.431821970 0.208795780
0.406593600 0.564791690 0.941615340
0.453490950 0.612698370 0.861781720
0.503746320 0.594570840 0.949314390
0.422143630 0.862557340 0.070612100
0.392430540 0.962037440 0.057978290
0.493381890 0.939666980 0.077115130
0.944107290 0.928095400 0.447738170
0.914667380 0.973386130 0.534585960
0.847069000 0.961943780 0.457059430
0.714007410 0.257160360 0.145441850
0.795378030 0.322650800 0.138925020
0.737820780 0.301808220 0.054678890
0.989782210 0.916978940 0.979182660
0.892363300 0.880363040 0.982695370
0.918359380 0.962585220 0.037575720
0.832747540 0.118814260 0.733405220
0.784568660 0.180342820 0.801794540
0.729099140 0.111558610 0.747804040
0.054841680 0.439583630 0.270972160
0.081345430 0.354500220 0.217822280
0.988126180 0.397854200 0.203384840
0.850174760 0.577848170 0.240907150
0.896310500 0.487989310 0.264466080
0.852553820 0.544658710 0.339023140
0.662550680 0.838381880 0.597899260
0.606260120 0.753154700 0.588688530
0.609266850 0.802268650 0.678770010
0.915408840 0.811616510 0.132194830
0.935724980 0.717819110 0.171081690
0.851147510 0.731928450 0.113827030
0.782319920 0.840604750 0.741179860
0.759879980 0.940416460 0.756057460
0.688081740 0.876510180 0.719763380
0.202577850 0.679614250 0.367280590
0.305933180 0.676518930 0.356515060
0.262752740 0.668207010 0.450716640
0.535059790 0.470020320 0.549213570
0.471966480 0.536049430 0.500274620
0.437050650 0.479610640 0.580079370
0.779012920 0.958812430 0.235413160
0.830179920 0.992745560 0.152290880
0.757087520 0.052728370 0.197073490
0.797909080 0.230403560 0.361742240
0.797900270 0.277409200 0.270257640
0.752315570 0.184610100 0.280201370
0.922698550 0.389897520 0.409483120
0.641916920 0.369288170 0.475272610
0.039492200 0.537925320 0.521914060
0.939909880 0.691700540 0.647836120
0.590378890 0.535078230 0.781874650
0.532455870 0.375314530 0.957102570
0.876499630 0.403584220 0.037137150
0.622290660 0.449744960 0.900178260
0.702543850 0.413193650 0.844191240
0.635115800 0.346918020 0.886671600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058309038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058309402 -0.000145774 0.000000000 1.000000000 -0.000000000
0.000000000 -0.000145774 0.058309402 0.000000000 -0.000000000 1.000000000
Length of vectors
0.058309038 0.058309585 0.058309585
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 796
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1345 max aug-charges IRDMAX= 4128
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 a.u.
SYSTEM = MT from job 1251 (LKU-53) GPU (test-2)
POSCAR = MT from job 1251 (LKU-53) GPU (test-2)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.97 27.97 27.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.672E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.27 89.58
Fermi-wavevector in a.u.,A,eV,Ry = 1.015517 1.919048 14.031339 1.031274
Thomas-Fermi vector in A = 2.148807
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 194
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.03992205 0.08624106 0.99523277
0.26306095 0.08594196 0.38439244
0.98391862 0.27535490 0.04009863
0.31116068 0.24034395 0.29476515
0.09912335 0.10568773 0.52508764
0.28108884 0.10478023 0.78470767
0.09558281 0.27207899 0.61877333
0.26975611 0.26914841 0.69927613
0.01771466 0.45967612 0.99160118
0.25343630 0.41569476 0.35860554
0.06787181 0.59664997 0.13007265
0.24540887 0.55322327 0.21931975
0.08628582 0.37567007 0.46280218
0.28897336 0.39868235 0.84116914
0.29645554 0.58182970 0.80816810
0.08064152 0.77267143 0.00295705
0.26194362 0.80336184 0.41135010
0.09856156 0.92608539 0.12801380
0.24110207 0.93200028 0.27124063
0.08604611 0.85093745 0.46523561
0.25847600 0.75942313 0.86225318
0.09384814 0.94366350 0.62537096
0.27100768 0.92509498 0.72160588
0.40280662 0.12265113 0.91516530
0.58209106 0.09300866 0.38142599
0.41167081 0.30508480 0.17173988
0.56827653 0.23661530 0.24960733
0.42394875 0.08479851 0.49169771
0.57614816 0.11880692 0.85246610
0.43859694 0.25281437 0.58286579
0.57182178 0.25490689 0.72519325
0.42119545 0.40804819 0.01920478
0.58220161 0.42843880 0.33000272
0.40740725 0.57638136 0.11761608
0.56796685 0.59293917 0.22672605
0.44603936 0.39958837 0.46070535
0.44552937 0.65159955 0.65996185
0.59891945 0.66314917 0.75008986
0.41910759 0.71081775 0.96831595
0.59743538 0.77238511 0.38418778
0.41512429 0.93103848 0.19439608
0.58265840 0.93197218 0.27402655
0.43570420 0.79556759 0.50253209
0.59654851 0.80394702 0.86148369
0.42908204 0.94111446 0.61833474
0.55902456 0.96224753 0.75888976
0.71952540 0.06711840 0.97485687
0.93115906 0.07662073 0.43902240
0.82043357 0.18967055 0.08687602
0.89707636 0.17446806 0.27149961
0.75311113 0.10479396 0.52261361
0.90141059 0.00873206 0.90822073
0.75966651 0.22534700 0.66672888
0.92719274 0.29249763 0.71533383
0.77353310 0.46781552 0.98924000
0.99115325 0.32176265 0.32536635
0.70758521 0.61546116 0.08973768
0.97949943 0.60102468 0.30106866
0.89187312 0.47639895 0.83928877
0.72082765 0.70794856 0.64709069
0.87050413 0.65709321 0.75462988
0.73641501 0.79142984 0.98134324
0.93508048 0.76246680 0.39653755
0.69700645 0.94812983 0.11762263
0.83730768 0.78233936 0.25132969
0.76835013 0.77299808 0.49505728
0.91334934 0.77451430 0.89075639
0.79545721 0.91967768 0.62279963
0.94384640 0.93003564 0.74271821
0.07995054 0.03305615 0.09057894
0.05278385 0.19913580 0.00099778
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position of ions in cartesian coordinates (Angst):
0.68466316 1.52170478 17.07193959
4.51149529 1.49038544 6.59601511
16.87420433 4.72405576 0.69949735
5.33640566 4.13453680 5.06552707
1.69996545 1.83505770 9.00978439
4.82067361 1.83062529 13.46222899
1.63924519 4.69268459 10.62362800
4.62631729 4.64587670 12.00412537
0.30380642 7.92596036 17.02566885
4.34643254 7.14454035 6.16790792
1.16400154 10.23812385 2.25632731
4.20876212 9.49718241 3.78505316
1.47980181 6.46258434 7.95316424
4.95589312 6.87346743 14.44314426
5.08421251 10.01302956 13.88502886
1.38300207 13.25144181 0.08384170
4.49233308 13.79529219 7.08909835
1.69033075 15.88785303 2.23514258
4.13490050 15.99543424 4.69173632
1.47569079 14.61352424 8.01527465
4.43286340 13.06107578 14.82020230
1.60949560 16.21064180 10.76557154
4.64778171 15.89631776 12.41520429
6.90813353 2.14270459 15.70034356
9.98286168 1.61145216 6.54544347
7.06015439 5.23956767 2.95841945
9.74594249 4.06865431 4.29091059
7.27072106 1.47537599 8.43625146
9.88094094 2.07408816 14.62488746
7.52193752 4.36075682 10.00698771
9.80674353 4.40274582 12.44799337
7.22350197 6.99884986 0.34685704
9.98475761 7.36187429 5.67791596
6.98703434 9.88998311 2.04182812
9.74063148 10.17862764 3.91377402
7.64957502 6.87269329 7.91822910
7.64082870 11.20322815 11.34628306
10.27146857 11.40516837 12.89247362
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10.24601677 13.26287669 6.62193644
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10.23080695 13.82462751 14.80891451
7.35875699 16.16662409 10.64479107
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12.33986061 1.19287755 16.72167302
15.96937788 1.33286860 7.53251927
14.07043573 3.25657474 1.49805587
15.38485957 3.00376777 4.66369863
12.91585588 1.81962347 8.96731645
15.45919162 0.18869479 15.57635991
13.02828065 3.89328705 11.44406204
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13.26609267 8.06544983 16.98552359
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13.17720473 13.27814265 8.52337464
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13.64209115 15.79917475 10.72044484
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1.37115176 0.57079654 1.55484610
0.90524303 3.41522175 0.02564987
4.03714653 5.44242024 5.39159480
3.22558572 2.16260517 7.87835138
5.82191136 5.04627941 10.59847382
17.05120965 9.11832011 1.28058866
2.78281594 9.22071593 2.52168467
2.83215460 7.58326919 7.28687952
17.14584318 8.41243256 9.20218555
3.99544562 11.59163100 13.58659772
6.45211761 10.15693702 12.47083392
16.95311268 8.54296538 15.30247580
1.45291730 12.03398892 1.58363168
4.82172096 14.84413282 14.03734318
3.14767156 15.36547634 11.40853418
3.04971693 13.02195207 16.27944958
10.48833701 5.77320988 4.73534301
11.52833136 4.98511456 11.74233074
8.57066071 2.95828392 15.60446417
10.16031359 11.47621164 5.59753221
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6.90080482 12.28959224 9.89616295
8.82335978 12.92246109 15.58282569
15.85253853 1.45450364 5.62000561
15.29733180 2.55152372 2.74606081
14.67599279 2.34296112 8.43131591
11.65965611 2.03287202 7.42976144
12.71624497 0.15314877 9.91300497
15.40868178 6.37149111 13.68986000
13.58468084 0.40921990 15.54917676
11.76746993 7.01141849 7.71094697
14.68922831 9.43322060 13.08705205
11.79495915 11.93738562 0.29402401
15.59852268 14.28648037 5.49092886
12.64771717 14.65038280 1.31927210
16.40587814 14.41958837 13.86932144
6.81429508 4.18205198 6.16395501
3.48245670 2.15337813 14.69836135
3.44269169 6.43941018 15.43517099
4.73013430 9.84219035 15.74913777
1.39245669 15.83262349 6.62152726
7.10033290 6.83654041 3.87838372
7.65822377 10.52250969 15.89590196
7.42127577 15.85394665 1.59057582
15.57715155 16.74460493 8.11578186
13.08053704 4.75463644 1.87063468
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0.56273592 6.60137724 4.25681873
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4.42661548 11.97478992 6.78060932
8.14598400 8.23027406 9.08355333
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4.78096947 3.04638035 12.36409640
1.53498108 3.16846764 9.99965435
4.98815107 5.65079235 13.27212756
2.99289315 4.83873902 11.56472169
16.33605363 1.43616625 16.31713458
16.82452507 6.26434286 0.11660633
4.32992824 8.28199210 4.92585695
5.63825389 9.69882832 3.00131651
0.96580122 5.37052770 6.81049925
1.87734156 5.71334590 9.34960543
4.79977685 8.32358106 13.61136705
0.09983770 7.37302715 8.21731235
4.29439379 14.67419691 5.65693535
1.66328932 14.75421190 0.99172708
4.09299207 0.15243682 5.64814572
5.63333493 16.07005076 3.89168948
3.02231998 15.91869454 3.42445259
3.10033258 14.11665130 7.99418233
0.24723337 13.49442253 7.73166987
1.13232909 15.20866324 9.51320916
4.58561022 0.35565838 12.77343114
5.93812250 15.75317733 11.35196005
17.02621250 13.20366479 16.38104553
9.67322735 2.90077721 5.51235742
8.39771222 4.29997478 3.35348562
8.64842292 1.36326933 7.49621881
5.94357311 1.25465533 7.43086052
7.25419772 0.32926075 9.61208750
10.19192344 2.89835820 13.23871714
7.22468103 2.92576921 9.18681290
9.18489122 5.41967263 13.47825039
8.75231642 4.13608252 11.07107834
6.28735018 1.83091276 14.19859432
6.87946285 5.68333411 1.36338440
9.84861834 8.70454491 4.70237425
7.03556249 8.42605770 1.19238584
10.92078112 10.34468224 2.72106117
8.28922869 10.10693322 3.12049422
8.66713443 6.99552424 6.60248736
7.88028969 5.46199157 8.78077434
10.14002565 10.08689036 13.85442483
10.87199863 12.66056900 13.76012484
11.34528529 10.98508344 11.68799674
8.82275988 11.90530463 12.28547969
8.85324469 6.92595749 0.07505978
6.87764563 11.19821087 1.11442271
10.28656811 14.63009856 5.61016110
10.20381439 0.22170342 5.57456560
10.69857748 16.03725005 3.22668761
8.31948438 15.93989134 4.40798419
8.84065967 13.39389702 7.62189265
6.02902127 14.04769567 7.78041626
9.79680099 15.12874535 13.87823915
7.83646629 14.95172946 9.62231533
9.36089635 0.56128517 14.14813233
8.42080967 16.39795632 11.88537320
5.80746728 12.69849042 15.66750227
11.64947793 0.18965914 0.75837645
13.23733572 2.28571230 0.49788242
16.61800974 4.09384662 4.88223087
12.64256909 3.06606762 10.04387368
0.21251783 5.13746344 11.40263884
14.53150113 4.75823886 11.35545313
11.18737101 1.84075476 15.73283135
14.28818276 7.45714826 0.99632722
12.46817399 9.26037419 0.56700696
16.44702459 11.69396906 6.05766337
0.42533389 10.56854844 3.74192112
15.61504516 6.14979481 6.25106797
11.22887143 7.81621894 6.66818750
15.28995405 11.92332846 14.47537467
16.28277561 11.58525468 12.04578550
13.67109575 12.07630924 12.17789220
14.13292381 8.39395320 15.62159394
12.21097767 6.87592450 16.57329983
14.59224025 12.96084023 7.69424723
11.74745382 13.35881093 7.53539709
12.97805567 12.01386202 9.57899756
13.53366131 14.63179542 9.46266496
15.89078149 17.12037132 13.99808014
0.49210622 16.26825724 12.00305050
15.16995996 16.03460513 11.43953932
14.21521963 13.55992640 16.18966256
11.56915522 14.22727962 15.74423050
16.92927470 4.80877134 2.17832950
1.64759227 1.01678779 16.07005411
3.94300332 10.75257026 4.52356034
0.22071878 8.02821485 10.20809367
1.75979717 7.67516513 17.06284966
16.11380832 8.79021456 9.18903297
6.99577226 0.84742097 16.44729860
5.94388799 3.01023696 16.45805246
10.72454361 3.43584639 3.35245617
8.36177216 10.13733502 10.60732163
7.05610665 13.36141138 0.45476113
10.80118439 16.89300011 12.30909481
15.38339839 4.13013186 0.48115952
16.12675057 3.84054768 13.12316727
0.61099104 9.56699895 6.04054065
13.34965347 10.76798821 2.39705522
12.16127063 7.68024285 8.49393384
12.59900483 6.39134561 7.33015572
13.17224478 14.30999856 4.15523790
0.56244557 15.54430184 3.14110487
13.81338124 12.17864075 4.94317197
0.91625813 1.02061587 2.46170640
1.87274964 3.64471524 0.51303789
3.26898105 4.98046174 6.03125526
2.80950734 3.01931259 7.31362214
6.00884310 6.13035912 10.72085408
16.24571995 9.78320814 0.92471729
2.42348571 8.18239131 2.64346280
2.24966874 8.31216936 6.69440894
2.92187037 11.38657370 13.74994201
5.82001354 9.64525393 11.70591389
0.60866328 8.21667178 14.61733698
0.85815839 12.59612456 2.32939913
5.89565464 14.92307625 14.29819061
2.72269953 14.49562790 11.94043534
3.10703309 11.92308176 16.42548991
10.75609241 6.11107669 3.71493626
11.32329607 5.51716292 10.79820631
8.47217700 3.94245370 15.10239293
11.21090852 11.13946701 5.70462834
5.87614034 8.39848384 7.53211676
6.82761377 5.73372279 15.50891672
6.43885191 11.48588667 9.28314742
9.40267752 11.98732491 15.69517673
16.82321138 1.10667367 5.21830428
15.22241769 1.45701888 2.67929371
14.58383161 3.36891518 8.04255128
12.34908422 1.82838378 6.58449829
11.97443973 16.74836346 9.34500073
15.92483847 5.87105455 14.53351707
13.37170099 0.94473668 14.61075750
13.59797432 9.24650445 13.08947211
11.59177109 11.40143881 16.52064640
15.16047326 15.20304963 5.91134668
12.41209332 13.89562713 2.08668361
16.70172524 13.59477612 13.18902385
2.37720112 1.04420496 1.51575602
1.05403797 3.68566647 16.10394679
3.53168629 5.63441232 4.43067340
3.93289374 2.63478561 8.59281028
5.23659060 4.96482249 9.66143927
16.57366550 8.53868843 2.08843822
3.27638402 9.22048366 1.52971268
3.21544338 8.17090248 8.14400563
4.09050995 11.94822403 12.54920674
7.17941103 9.36081468 12.72651938
17.04726533 9.64343985 15.38355243
2.49777505 12.22925820 1.90416412
4.33000782 15.51539015 14.77536243
3.59226044 14.92954640 10.49297434
3.69687355 13.40335373 17.09992101
11.46619656 5.52953066 5.19331578
11.79759819 5.77486215 12.47071781
8.90976045 3.13978452 16.63888702
9.62401611 10.87470350 6.35370384
5.29369565 6.99357119 8.34566207
7.29802644 7.34085430 15.11047647
6.03400472 12.84584771 10.31121638
8.29131499 12.73735097 14.62160465
15.12642365 0.66674500 5.33891467
16.31456399 2.78248240 2.38456144
15.12473541 2.49013155 9.43506576
11.59932515 3.14063223 7.44208127
12.11735034 0.51081115 10.77653359
14.36116064 6.01130920 13.78066997
13.22048190 16.53011497 15.39425336
15.04003413 9.05279781 12.10864440
10.81388054 12.38097186 0.56422680
16.47855795 14.56947821 4.89544863
13.72130855 14.84948160 1.49558729
0.21554669 14.73500900 14.32742097
6.49530491 4.21359815 7.21166491
7.38541237 3.25670791 6.02497655
7.49782959 5.01912740 5.99943580
3.58019215 3.16702703 15.11847615
2.49327060 2.06067568 14.22718942
3.53726570 1.43712663 15.52459790
3.34867076 7.09018460 16.31418747
2.51676559 6.48785165 14.84400255
3.56767214 5.40806498 15.79640256
5.16962380 8.95253389 16.20925879
4.92474924 10.70277823 16.39455634
3.63547038 9.67600579 15.70617582
0.39363229 16.23121681 6.43608829
2.07462332 16.67337246 6.79165092
1.70459372 15.30766263 5.70315675
6.23560434 7.43173065 3.57364132
7.08684065 6.74922586 4.96630726
7.99047964 7.41469890 3.59936199
6.97308024 9.72654924 16.17291852
7.77736979 10.54472594 14.80582594
8.63924939 10.23759176 16.30623401
7.23976325 14.79588587 1.24797966
6.73018376 16.50142792 1.03557503
8.46149941 16.11859502 1.36281270
16.19144002 15.93603288 7.71850171
15.68654557 16.71649250 9.20988314
14.52723335 16.51693225 7.87981256
12.24522708 4.41653599 2.50535348
13.64073321 5.53941763 2.39639775
12.65362638 5.17835533 0.95068299
16.97476490 15.76817128 16.83229809
15.30403059 15.14035920 16.89097116
15.74986337 16.50994758 0.68569444
14.28162031 2.06910931 12.58299368
13.45535252 3.12725630 13.75850856
12.50405025 1.94529226 12.82962236
0.94053481 7.55047719 4.66601969
1.39507412 6.08901790 3.75085130
16.94636399 6.83191966 3.50510800
14.58049713 9.92042501 4.15633286
15.37172507 8.38035565 4.55651581
14.62129801 9.35543249 5.83759909
11.36274416 14.40388417 10.28991793
10.39736106 12.94184313 10.12829980
10.44892648 13.78800961 11.67530294
15.69926161 13.92489100 2.30193939
16.04768341 12.31793286 2.96482748
14.59717980 12.55745325 1.98351500
13.41678663 14.44814955 12.74727553
13.03194166 16.16055825 13.00670579
11.80060184 15.06300944 12.38152234
3.47421013 11.67113154 6.32800058
5.24675404 11.61758523 6.14323903
4.50620949 11.47907470 7.75843975
9.17627540 8.08439602 9.43916485
8.09422513 9.21469700 8.60269285
7.49541865 8.25019338 9.96892450
13.36007158 16.45372651 4.07844478
14.23758563 17.03211583 2.65435256
12.98405097 0.91274107 3.38207108
13.68414072 3.96693075 6.21375797
13.68398963 4.76915508 4.64681245
12.90221203 3.17807685 4.81336865
15.82428013 6.70429906 7.03935236
11.00887518 6.35366943 8.16675849
0.67729123 9.24779630 8.97388968
16.11945444 11.89044023 11.14004612
10.12499796 9.21011452 13.43209173
9.13161817 6.47767996 16.43040069
15.03196865 6.92306163 0.65420580
10.67228482 7.75172121 15.45733997
12.04862703 7.12246580 14.49559544
10.89223597 5.98766009 15.22129205
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91707
maximum and minimum number of plane-waves per node : 91707 91707
maximum number of plane-waves: 91707
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 515777. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31910. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1167. kBytes
wavefun : 300111. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1275
Maximum index for augmentation-charges 984 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6572482E+04 (-0.4750321E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -32427.70501666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.43771688
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.00598436
eigenvalues EBANDS = -3415.60001621
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6572.48229825 eV
energy without entropy = 6572.47631389 energy(sigma->0) = 6572.48030346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1948
total energy-change (2. order) :-0.8221460E+04 (-0.7966262E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -32427.70501666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.43771688
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.02295777
eigenvalues EBANDS = -11637.07677216
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1648.97748430 eV
energy without entropy = -1649.00044206 energy(sigma->0) = -1648.98513689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8985115E+03 (-0.8928362E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -32427.70501666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.43771688
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01162658
eigenvalues EBANDS = -12535.57696854
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2547.48901187 eV
energy without entropy = -2547.50063844 energy(sigma->0) = -2547.49288739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2393421E+02 (-0.2385347E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -32427.70501666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.43771688
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164417
eigenvalues EBANDS = -12559.51119141
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2571.42321715 eV
energy without entropy = -2571.43486131 energy(sigma->0) = -2571.42709853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7342106E+00 (-0.7333236E+00)
number of electron 1204.0000416 magnetization
augmentation part 70.5143468 magnetization
Broyden mixing:
rms(total) = 0.10826E+02 rms(broyden)= 0.10820E+02
rms(prec ) = 0.11949E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -32427.70501666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.43771688
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164433
eigenvalues EBANDS = -12560.24540219
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2572.15742777 eV
energy without entropy = -2572.16907210 energy(sigma->0) = -2572.16130921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2748677E+03 (-0.9746602E+02)
number of electron 1204.0000362 magnetization
augmentation part 55.1240879 magnetization
Broyden mixing:
rms(total) = 0.50901E+01 rms(broyden)= 0.50874E+01
rms(prec ) = 0.53010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -34885.01489378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3136.54786849
PAW double counting = 74036.59798070 -73051.01874584
entropy T*S EENTRO = 0.02455725
eigenvalues EBANDS = -9955.16757752
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2297.28970885 eV
energy without entropy = -2297.31426609 energy(sigma->0) = -2297.29789459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1307966E+02 (-0.5391797E+01)
number of electron 1204.0000360 magnetization
augmentation part 53.8533790 magnetization
Broyden mixing:
rms(total) = 0.23548E+01 rms(broyden)= 0.23545E+01
rms(prec ) = 0.24886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2550
1.2550 1.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35360.04227180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3171.80150996
PAW double counting = 104865.83375289 -103880.24036891
entropy T*S EENTRO = 0.02354135
eigenvalues EBANDS = -9502.32731581
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.21005047 eV
energy without entropy = -2284.23359182 energy(sigma->0) = -2284.21789759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3934685E+01 (-0.9256274E+00)
number of electron 1204.0000362 magnetization
augmentation part 54.3355965 magnetization
Broyden mixing:
rms(total) = 0.94709E+00 rms(broyden)= 0.94699E+00
rms(prec ) = 0.10259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2517 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35618.13437044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.69470100
PAW double counting = 120064.77877691 -119079.28304462
entropy T*S EENTRO = 0.03680236
eigenvalues EBANDS = -9260.10933235
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.27536528 eV
energy without entropy = -2280.31216764 energy(sigma->0) = -2280.28763273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9104380E+00 (-0.2068851E+00)
number of electron 1204.0000360 magnetization
augmentation part 53.9837958 magnetization
Broyden mixing:
rms(total) = 0.21003E+00 rms(broyden)= 0.20991E+00
rms(prec ) = 0.25379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
2.3054 1.3653 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35888.94358291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.78682712
PAW double counting = 130030.04528695 -129045.86775816
entropy T*S EENTRO = 0.03510064
eigenvalues EBANDS = -9006.16190280
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.36492730 eV
energy without entropy = -2279.40002794 energy(sigma->0) = -2279.37662752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3598621E-01 (-0.3889816E-01)
number of electron 1204.0000359 magnetization
augmentation part 54.0187679 magnetization
Broyden mixing:
rms(total) = 0.14334E+00 rms(broyden)= 0.14331E+00
rms(prec ) = 0.17412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
2.2675 1.5575 0.9974 0.9974 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35922.93073742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3212.37927272
PAW double counting = 130174.83455442 -129190.37895296
entropy T*S EENTRO = 0.03258144
eigenvalues EBANDS = -8974.07873358
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.40091351 eV
energy without entropy = -2279.43349496 energy(sigma->0) = -2279.41177399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1056661E-02 (-0.1288403E-01)
number of electron 1204.0000359 magnetization
augmentation part 54.0432649 magnetization
Broyden mixing:
rms(total) = 0.73568E-01 rms(broyden)= 0.73537E-01
rms(prec ) = 0.10143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.2636 2.2636 1.0653 1.0653 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35946.03191963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.25463622
PAW double counting = 129771.58474844 -128786.98818480
entropy T*S EENTRO = 0.03703963
eigenvalues EBANDS = -8951.99727857
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.39985685 eV
energy without entropy = -2279.43689648 energy(sigma->0) = -2279.41220339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9326825E-02 (-0.2620897E-02)
number of electron 1204.0000360 magnetization
augmentation part 54.0512271 magnetization
Broyden mixing:
rms(total) = 0.71239E-01 rms(broyden)= 0.71153E-01
rms(prec ) = 0.96808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.4120 2.4120 1.0640 1.0640 0.7956 0.7956 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35971.28712088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.30469739
PAW double counting = 129574.98854404 -128590.28963605
entropy T*S EENTRO = 0.03522386
eigenvalues EBANDS = -8927.88334026
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.39053003 eV
energy without entropy = -2279.42575389 energy(sigma->0) = -2279.40227132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4219773E-02 (-0.1042948E-01)
number of electron 1204.0000359 magnetization
augmentation part 54.0324705 magnetization
Broyden mixing:
rms(total) = 0.31471E-01 rms(broyden)= 0.31344E-01
rms(prec ) = 0.46487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.5846 2.4559 1.1291 1.1291 0.9295 0.9295 0.8133 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35979.07448923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.59457819
PAW double counting = 129486.37911034 -128501.65210383
entropy T*S EENTRO = 0.03375584
eigenvalues EBANDS = -8920.40826342
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.38631025 eV
energy without entropy = -2279.42006609 energy(sigma->0) = -2279.39756220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.6043844E-02 (-0.6495860E-03)
number of electron 1204.0000359 magnetization
augmentation part 54.0292093 magnetization
Broyden mixing:
rms(total) = 0.20105E-01 rms(broyden)= 0.20099E-01
rms(prec ) = 0.31060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.8333 2.4334 1.6044 0.9635 0.9635 1.0649 1.0649 0.6905 0.5207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35986.85777226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.85429159
PAW double counting = 129468.23315160 -128483.47112720
entropy T*S EENTRO = 0.03238749
eigenvalues EBANDS = -8912.91229948
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.38026641 eV
energy without entropy = -2279.41265390 energy(sigma->0) = -2279.39106224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4676933E-02 (-0.7527381E-03)
number of electron 1204.0000359 magnetization
augmentation part 54.0243826 magnetization
Broyden mixing:
rms(total) = 0.11074E-01 rms(broyden)= 0.11060E-01
rms(prec ) = 0.16774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
3.0598 2.4631 1.6672 1.1539 1.1539 1.0863 0.9325 0.9325 0.7503 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35992.95683569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.99319280
PAW double counting = 129476.14923895 -128491.36140358
entropy T*S EENTRO = 0.03162764
eigenvalues EBANDS = -8906.97251145
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37558948 eV
energy without entropy = -2279.40721711 energy(sigma->0) = -2279.38613202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9305449E-03 (-0.6979709E-03)
number of electron 1204.0000359 magnetization
augmentation part 54.0258450 magnetization
Broyden mixing:
rms(total) = 0.93953E-02 rms(broyden)= 0.93859E-02
rms(prec ) = 0.12119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3409
3.2897 2.4456 1.8083 1.1767 1.1767 1.0527 0.9613 0.9613 0.6898 0.6898
0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35994.56317084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.98108025
PAW double counting = 129470.08585734 -128485.28042342
entropy T*S EENTRO = 0.03242077
eigenvalues EBANDS = -8905.37152489
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37465893 eV
energy without entropy = -2279.40707970 energy(sigma->0) = -2279.38546586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3219258E-03 (-0.1470107E-03)
number of electron 1204.0000359 magnetization
augmentation part 54.0259030 magnetization
Broyden mixing:
rms(total) = 0.79139E-02 rms(broyden)= 0.79112E-02
rms(prec ) = 0.10220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
3.6958 2.5364 2.2373 1.0754 1.0754 1.1556 1.0731 1.0731 0.8457 0.8457
0.7631 0.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35995.36630101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.98390384
PAW double counting = 129478.03744824 -128493.22976880
entropy T*S EENTRO = 0.03306527
eigenvalues EBANDS = -8904.57378640
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37433701 eV
energy without entropy = -2279.40740228 energy(sigma->0) = -2279.38535876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3793255E-03 (-0.3557617E-04)
number of electron 1204.0000359 magnetization
augmentation part 54.0245762 magnetization
Broyden mixing:
rms(total) = 0.63067E-02 rms(broyden)= 0.63028E-02
rms(prec ) = 0.90459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
4.0269 2.4226 2.4226 1.5149 1.5149 1.0273 1.0273 1.0517 1.0517 0.8419
0.8419 0.7001 0.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35996.09979125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.97764337
PAW double counting = 129498.64693858 -128513.83921265
entropy T*S EENTRO = 0.03407296
eigenvalues EBANDS = -8903.83471055
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37395768 eV
energy without entropy = -2279.40803064 energy(sigma->0) = -2279.38531534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5518461E-03 (-0.4585636E-04)
number of electron 1204.0000359 magnetization
augmentation part 54.0221662 magnetization
Broyden mixing:
rms(total) = 0.11282E-01 rms(broyden)= 0.11273E-01
rms(prec ) = 0.15707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
4.0212 2.4171 2.4171 1.5325 1.5325 1.0225 1.0225 1.0526 1.0526 0.8402
0.8402 0.6964 0.4989 0.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35996.27592823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.96670033
PAW double counting = 129507.95825895 -128523.15492574
entropy T*S EENTRO = 0.03610974
eigenvalues EBANDS = -8903.64472274
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37340583 eV
energy without entropy = -2279.40951558 energy(sigma->0) = -2279.38544242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2156493E-04 (-0.2068212E-04)
number of electron 1204.0000359 magnetization
augmentation part 54.0219335 magnetization
Broyden mixing:
rms(total) = 0.11389E-01 rms(broyden)= 0.11388E-01
rms(prec ) = 0.15838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
4.0312 2.4480 2.4480 1.5173 1.5173 1.0615 1.0615 0.9994 0.9994 0.8492
0.8492 0.7079 0.4984 0.0907 0.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35996.27038520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.96639044
PAW double counting = 129507.92283140 -128523.11952927
entropy T*S EENTRO = 0.03618174
eigenvalues EBANDS = -8903.64997524
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37338427 eV
energy without entropy = -2279.40956601 energy(sigma->0) = -2279.38544485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2017769E-05 (-0.2788812E-06)
number of electron 1204.0000359 magnetization
augmentation part 54.0219335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18466.59548447
-Hartree energ DENC = -35996.26939036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.96632390
PAW double counting = 129508.41923606 -128523.61598273
entropy T*S EENTRO = 0.03617617
eigenvalues EBANDS = -8903.65084715
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37338225 eV
energy without entropy = -2279.40955843 energy(sigma->0) = -2279.38544098
--------------------------------------------------------------------------------------------------------
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 -89.4884 2 -89.9761 3 -90.3000 4 -88.6777 5 -89.6435
6 -88.9028 7 -90.0241 8 -89.2788 9 -89.2567 10 -88.8378
11 -89.0594 12 -88.8571 13 -89.4128 14 -88.7292 15 -88.5750
16 -89.8638 17 -89.9080 18 -90.1375 19 -91.0028 20 -89.5989
21 -88.6313 22 -89.4828 23 -89.0017 24 -88.2055 25 -90.1292
26 -89.0581 27 -89.2954 28 -90.0735 29 -89.1366 30 -89.2022
31 -87.7956 32 -89.1473 33 -89.3365 34 -89.1322 35 -89.9998
36 -88.8572 37 -88.5377 38 -89.2620 39 -87.8889 40 -90.6490
41 -91.3463 42 -90.9487 43 -90.1099 44 -88.9481 45 -89.8637
46 -89.1940 47 -90.1208 48 -88.5550 49 -90.4945 50 -89.1441
51 -88.8927 52 -89.3108 53 -88.5921 54 -89.3811 55 -89.4664
56 -89.2719 57 -89.2258 58 -88.9720 59 -89.0447 60 -89.3894
61 -89.4609 62 -89.4612 63 -89.7110 64 -89.7760 65 -88.0737
66 -90.4109 67 -90.2027 68 -89.3032 69 -89.8229 70 -54.0350
71 -54.2519 72 -52.8436 73 -53.4248 74 -52.8818 75 -53.3217
76 -53.0793 77 -53.0717 78 -54.7471 79 -52.7109 80 -52.9560
81 -53.3698 82 -53.2256 83 -52.8833 84 -52.8345 85 -53.0803
86 -53.2015 87 -52.3110 88 -52.5117 89 -53.6582 90 -53.0928
91 -52.8133 92 -53.3741 93 -51.7680 94 -53.3780 95 -54.1999
96 -52.8707 97 -53.4271 98 -53.1131 99 -53.3757 100 -53.2709
101 -54.3924 102 -53.1373 103 -53.0715 104 -53.1451 105 -53.3545
106 -53.3433 107 -52.5795 108 -52.8825 109 -52.7252 110 -52.5182
111 -53.1339 112 -52.4207 113 -51.5108 114 -54.4961 115 -52.8375
116 -53.7389 117 -53.1708 118 -52.6795 119 -53.3548 120 -52.8710
121 -52.7813 122 -53.1523 123 -52.6542 124 -53.1123 125 -52.6370
126 -53.5981 127 -53.3882 128 -54.0976 129 -75.3211 130 -75.0500
131 -75.3041 132 -75.4540 133 -75.0944 134 -75.3674 135 -74.9093
136 -75.2450 137 -75.6853 138 -76.5190 139 -75.1961 140 -74.9227
141 -75.5575 142 -75.5826 143 -74.6258 144 -75.6688 145 -75.9844
146 -75.6246 147 -75.9502 148 -77.2558 149 -76.0782 150 -75.5286
151 -75.5143 152 -75.3102 153 -75.1113 154 -75.2123 155 -75.5414
156 -75.5642 157 -75.2888 158 -75.6416 159 -75.5790 160 -75.4642
161 -74.4700 162 -75.1639 163 -71.7438 164 -74.4935 165 -74.9908
166 -75.0143 167 -75.3512 168 -74.8129 169 -75.3906 170 -74.9966
171 -75.2600 172 -74.9352 173 -75.2532 174 -74.8648 175 -75.1402
176 -75.1050 177 -74.6815 178 -73.4748 179 -76.0761 180 -75.9855
181 -76.0954 182 -77.2343 183 -75.6366 184 -75.5273 185 -75.1885
186 -75.3795 187 -75.0804 188 -75.3808 189 -74.1311 190 -75.8520
191 -76.4817 192 -75.7060 193 -74.8905 194 -75.5067 195 -75.0423
196 -75.4232 197 -75.4838 198 -75.3900 199 -75.4725 200 -75.3562
201 -75.2636 202 -75.1262 203 -75.4540 204 -75.4035 205 -75.4289
206 -75.3610 207 -75.1835 208 -75.6196 209 -75.5835 210 -75.3864
211 -75.4051 212 -75.5003 213 -75.3742 214 -75.3348 215 -75.5210
216 -75.1438 217 -36.7754 218 -35.8068 219 -35.1362 220 -36.9963
221 -35.7670 222 -37.0745 223 -35.1745 224 -35.0555 225 -35.4478
226 -34.9027 227 -33.8407 228 -35.2985 229 -37.6316 230 -35.2628
231 -35.4317 232 -35.4038 233 -36.6372 234 -36.6331 235 -35.6071
236 -36.0093 237 -35.4159 238 -37.6461 239 -37.9818 240 -36.9318
241 -37.1962 242 -36.7357 243 -37.0871 244 -37.0201 245 -37.0448
246 -36.5655 247 -36.7851 248 -37.2243 249 -37.0712 250 -36.5565
251 -36.9038 252 -36.9071 253 -37.0956 254 -36.2571 255 -36.1954
256 -36.8592 257 -37.0027 258 -36.4642 259 -37.1220 260 -36.0031
261 -37.3408 262 -38.0683 263 -36.8771 264 -37.2472 265 -36.9849
266 -37.1299 267 -37.1738 268 -37.0160 269 -36.8124 270 -37.2022
271 -37.3003 272 -36.9392 273 -37.7363 274 -37.9495 275 -36.9761
276 -37.1794 277 -36.8505 278 -37.2381 279 -36.9522 280 -37.0383
281 -36.4957 282 -36.6154 283 -37.2432 284 -37.0815 285 -36.7179
286 -36.7939 287 -36.8012 288 -37.1118 289 -36.2064 290 -36.6373
291 -36.8898 292 -37.0163 293 -36.3839 294 -37.0573 295 -36.0239
296 -37.3983 297 -38.2309 298 -36.9056 299 -37.1228 300 -36.9300
301 -37.1296 302 -37.2627 303 -37.0051 304 -36.9821 305 -37.1769
306 -37.3914 307 -37.1663 308 -36.5787 309 -36.5551 310 -36.6731
311 -36.7667 312 -36.7198 313 -36.8186 314 -36.5826 315 -36.6182
316 -36.6732 317 -36.3199 318 -36.1571 319 -36.4978 320 -37.0631
321 -36.9593 322 -37.1297 323 -36.3429 324 -36.4473 325 -36.4151
326 -35.4937 327 -35.4726 328 -35.4635 329 -37.6315 330 -38.0535
331 -38.0068 332 -36.8496 333 -36.7194 334 -36.8340 335 -37.5706
336 -37.4253 337 -37.1955 338 -37.1261 339 -37.1217 340 -37.2776
341 -36.5161 342 -36.5938 343 -36.4856 344 -37.1548 345 -37.2098
346 -37.2559 347 -36.6633 348 -36.6628 349 -36.6303 350 -36.6939
351 -36.5786 352 -36.5256 353 -37.0089 354 -36.9440 355 -36.9017
356 -36.5476 357 -36.6206 358 -36.4922 359 -36.8351 360 -36.8506
361 -37.0133 362 -36.4420 363 -36.5442 364 -36.5116 365 -37.4094
366 -37.5953 367 -37.5167 368 -37.1289 369 -37.2165 370 -37.3125
371 -39.1735 372 -36.7164 373 -37.0126 374 -39.7614 375 -39.5446
376 -38.9422 377 -39.7438 378 -36.3569 379 -36.5281 380 -36.2435
E-fermi : 0.6196 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6279 2.00000
2 -21.1937 2.00000
3 -20.6381 2.00000
4 -20.5132 2.00000
5 -20.5026 2.00000
6 -20.4028 2.00000
7 -20.3315 2.00000
8 -20.2819 2.00000
9 -20.2476 2.00000
10 -20.2092 2.00000
11 -20.1868 2.00000
12 -20.1482 2.00000
13 -20.1332 2.00000
14 -20.1227 2.00000
15 -20.0870 2.00000
16 -20.0736 2.00000
17 -20.0135 2.00000
18 -19.9253 2.00000
19 -19.8696 2.00000
20 -19.8367 2.00000
21 -19.7960 2.00000
22 -19.7768 2.00000
23 -19.7407 2.00000
24 -19.7286 2.00000
25 -19.6915 2.00000
26 -19.6760 2.00000
27 -19.6655 2.00000
28 -19.6321 2.00000
29 -19.6197 2.00000
30 -19.6147 2.00000
31 -19.5871 2.00000
32 -19.5538 2.00000
33 -19.4990 2.00000
34 -19.4732 2.00000
35 -19.4607 2.00000
36 -19.4425 2.00000
37 -19.4157 2.00000
38 -19.3937 2.00000
39 -19.3551 2.00000
40 -19.3492 2.00000
41 -19.3081 2.00000
42 -19.2937 2.00000
43 -19.2805 2.00000
44 -19.2642 2.00000
45 -19.2360 2.00000
46 -19.2254 2.00000
47 -19.1986 2.00000
48 -19.1882 2.00000
49 -19.1730 2.00000
50 -19.1517 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
19.121 26.682 0.002 0.011 -0.014 0.004 0.021 -0.026
26.682 37.238 0.003 0.016 -0.019 0.006 0.030 -0.037
0.002 0.003 4.273 0.000 0.002 7.968 0.001 0.003
0.011 0.016 0.000 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
0.021 0.030 0.001 7.968 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.469 -3.318 0.129 -0.980 -1.035 -0.053 0.385 0.445
-3.318 1.618 -0.112 0.556 0.842 0.040 -0.208 -0.326
0.129 -0.112 3.293 0.098 -0.266 -0.840 -0.020 0.059
-0.980 0.556 0.098 3.632 0.611 -0.020 -0.939 -0.299
-1.035 0.842 -0.266 0.611 4.392 0.059 -0.295 -1.323
-0.053 0.040 -0.840 -0.020 0.059 0.224 0.003 -0.012
0.385 -0.208 -0.020 -0.939 -0.295 0.003 0.259 0.124
0.445 -0.326 0.059 -0.299 -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 1009.63688 1009.63688 1009.63688
Ewald -5183.78419 -8315.93626 -4967.51418 649.25646 -1789.52150 947.59579
Hartree 13026.23924 10470.85674 12498.37649 418.19228 -1775.10517 454.62332
E(xc) -4966.79816 -4968.46393 -4965.54666 1.46231 0.87930 1.38400
Local -22796.01436-17153.86882-22405.08545 -1033.90354 3615.21496 -1326.77131
n-local -577.64512 -581.11849 -541.57565 -12.32895 -5.87884 6.87255
augment 254.58083 256.58955 245.76718 0.62426 -2.30770 -5.10718
Kinetic 19036.77018 19120.70304 18898.07936 -20.35894 -47.05492 -105.52132
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.0147033 -161.6012821 -227.8620454 2.9438594 -3.7738734 -26.9241464
in kB -62.5776951 -51.3293454 -72.3757230 0.9350568 -1.1986938 -8.5519050
external PRESSURE = -62.0942545 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.340E+02 -.172E+02 -.137E+02 -.372E+02 0.186E+02 0.181E+02 0.319E+01 -.149E+01 -.440E+01 0.366E-02 0.270E-02 -.893E-02
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-----------------------------------------------------------------------------------------------
-.187E+02 0.141E+02 0.250E+02 0.817E-12 -.639E-13 -.104E-11 0.186E+02 -.145E+02 -.247E+02 0.197E+00 0.343E+00 -.252E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68466 1.52170 17.07194 0.004220 -0.000245 -0.023473
4.51150 1.49039 6.59602 -0.042704 -0.110407 0.028681
16.87420 4.72406 0.69950 0.015230 -0.078621 0.006819
5.33641 4.13454 5.06553 -0.012103 0.049423 0.019456
1.69997 1.83506 9.00978 -0.021131 0.124302 -0.008161
4.82067 1.83063 13.46223 -0.017134 -0.141579 0.045427
1.63925 4.69268 10.62363 -0.020092 -0.111656 0.045165
4.62632 4.64588 12.00413 -0.009275 0.084344 0.067807
0.30381 7.92596 17.02567 -0.000948 0.024888 0.055235
4.34643 7.14454 6.16791 -0.012092 -0.064616 0.038557
1.16400 10.23812 2.25633 -0.022599 -0.015267 0.004805
4.20876 9.49718 3.78505 -0.022223 0.083843 -0.045278
1.47980 6.46258 7.95316 -0.072839 0.004286 -0.101463
4.95589 6.87347 14.44314 0.001690 -0.064687 -0.030864
5.08421 10.01303 13.88503 0.010418 0.016510 0.000373
1.38300 13.25144 0.08384 0.010660 0.041790 -0.010687
4.49233 13.79529 7.08910 -0.003255 -0.044841 0.048834
1.69033 15.88785 2.23514 0.016640 -0.057856 -0.049899
4.13490 15.99543 4.69174 0.007239 0.137456 -0.013863
1.47569 14.61352 8.01527 -0.016946 -0.041775 0.105164
4.43286 13.06108 14.82020 0.030699 -0.018741 0.002124
1.60950 16.21064 10.76557 -0.032222 -0.108479 -0.033865
4.64778 15.89632 12.41520 -0.014707 0.041801 -0.009419
6.90813 2.14270 15.70034 -0.049191 0.025092 -0.022098
9.98286 1.61145 6.54544 0.027820 -0.096147 0.002485
7.06015 5.23957 2.95842 0.019211 0.053674 0.064920
9.74594 4.06865 4.29091 0.039434 0.054299 -0.040175
7.27072 1.47538 8.43625 -0.001687 0.114856 -0.048578
9.88094 2.07409 14.62489 -0.051670 -0.135612 0.110197
7.52194 4.36076 10.00699 -0.082185 -0.096329 -0.034628
9.80674 4.40275 12.44799 0.077674 -0.150127 -0.189319
7.22350 6.99885 0.34686 -0.008796 0.112246 0.000032
9.98476 7.36187 5.67792 0.052413 -0.072612 0.015511
6.98703 9.88998 2.04183 0.019403 -0.079913 0.001785
9.74063 10.17863 3.91377 -0.029746 0.062051 -0.051734
7.64958 6.87269 7.91823 -0.000474 0.116307 -0.002332
7.64083 11.20323 11.34628 0.068331 -0.004801 0.014777
10.27147 11.40517 12.89247 0.052324 0.174842 0.032836
7.18770 12.23204 16.63709 0.150520 0.071852 -0.003311
10.24602 13.26288 6.62194 0.004278 -0.044123 0.038445
7.11938 15.97564 3.37381 -0.001728 0.000485 -0.035236
9.99259 15.99507 4.73951 -0.025649 0.130121 -0.011318
7.47233 13.66553 8.65254 0.030753 0.087951 0.032349
10.23081 13.82463 14.80891 -0.022973 -0.181135 0.022429
7.35876 16.16662 10.64479 0.050807 -0.134586 0.011882
9.58727 16.53508 13.05622 -0.036967 0.098019 0.026624
12.33986 1.19288 16.72167 0.100567 0.025659 -0.011482
15.96938 1.33287 7.53252 -0.004525 0.042461 0.007703
14.07044 3.25657 1.49806 -0.052684 -0.014523 -0.049597
15.38486 3.00377 4.66370 -0.005912 0.043829 -0.030741
12.91586 1.81962 8.96732 -0.001394 0.062662 0.034294
15.45919 0.18869 15.57636 0.022289 0.066630 -0.039128
13.02828 3.89329 11.44406 0.005973 -0.014999 -0.105251
15.90136 5.04700 12.28052 -0.009368 0.051746 -0.023941
13.26609 8.06545 16.98552 -0.101735 0.063802 0.015054
16.99828 5.53218 5.59383 -0.065400 -0.073186 0.030673
12.13509 10.55901 1.56539 0.036435 -0.075482 -0.028525
16.79842 10.32048 5.18910 -0.045138 0.070406 0.045396
15.29562 8.20623 14.41423 0.001651 -0.019885 0.023205
12.36219 12.16906 11.12796 0.017590 0.009194 0.001799
14.92915 11.30150 12.97008 0.025556 0.026146 0.068030
12.62952 13.61510 16.86397 0.012675 0.023478 0.031342
16.03663 13.09331 6.83331 0.045971 -0.095546 0.019643
11.95366 16.26547 2.05788 0.037672 -0.064579 0.055583
14.35983 13.42790 4.34385 0.034685 0.020106 -0.010726
13.17720 13.27814 8.52337 0.038288 0.094983 -0.027602
15.66394 13.32111 15.30968 -0.040667 -0.075919 -0.015941
13.64209 15.79917 10.72044 0.018770 -0.047161 -0.050684
16.18697 15.98196 12.77749 -0.020568 0.059141 0.037308
1.37115 0.57080 1.55485 -0.017719 0.023742 0.043123
0.90524 3.41522 0.02565 -0.019233 0.005782 0.040369
4.03715 5.44242 5.39159 0.052107 0.039191 0.023821
3.22559 2.16261 7.87835 0.047450 -0.025946 0.052798
5.82191 5.04628 10.59847 0.023929 0.013911 -0.009554
17.05121 9.11832 1.28059 0.067085 0.000940 -0.046181
2.78282 9.22072 2.52168 0.010188 0.014210 0.011177
2.83215 7.58327 7.28688 0.063507 -0.010404 0.052583
17.14584 8.41243 9.20219 -0.007014 -0.053298 -0.086039
3.99545 11.59163 13.58660 0.005580 0.020816 0.046201
6.45212 10.15694 12.47083 -0.044640 -0.010204 -0.040517
16.95311 8.54297 15.30248 0.001220 0.002172 -0.032764
1.45292 12.03399 1.58363 -0.022377 0.029602 0.054273
4.82172 14.84413 14.03734 -0.026310 0.045649 0.042179
3.14767 15.36548 11.40853 0.058665 0.023141 -0.061800
3.04972 13.02195 16.27945 0.006547 0.036544 0.012045
10.48834 5.77321 4.73534 -0.040834 0.000384 0.045879
11.52833 4.98511 11.74233 -0.006009 0.037193 0.097092
8.57066 2.95828 15.60446 0.041070 -0.051702 0.005961
10.16031 11.47621 5.59753 0.021084 0.037509 -0.029680
5.82364 7.29349 7.41844 0.013667 0.018298 -0.016397
6.50884 6.78838 15.65553 -0.008024 -0.044400 0.009509
6.90080 12.28959 9.89616 -0.052023 -0.033480 -0.016474
8.82336 12.92246 15.58283 -0.083213 -0.001410 0.052434
15.85254 1.45450 5.62001 0.003793 -0.054816 0.007645
15.29733 2.55152 2.74606 -0.001575 -0.016287 0.032738
14.67599 2.34296 8.43132 0.027844 -0.048545 0.017344
11.65966 2.03287 7.42976 0.007492 -0.008232 -0.010852
12.71624 0.15315 9.91300 -0.052960 -0.015281 0.003882
15.40868 6.37149 13.68986 -0.013951 0.024759 -0.045190
13.58468 0.40922 15.54918 -0.012017 -0.023534 0.063624
11.76747 7.01142 7.71095 0.079538 0.009086 0.053961
14.68923 9.43322 13.08705 -0.000059 0.000394 -0.060015
11.79496 11.93739 0.29402 -0.031597 -0.020413 -0.048170
15.59852 14.28648 5.49093 -0.059807 0.061726 -0.046621
12.64772 14.65038 1.31927 0.009578 0.059872 -0.055787
16.40588 14.41959 13.86932 0.035016 -0.046263 -0.029254
6.81430 4.18205 6.16396 -0.007160 -0.026322 0.002505
3.48246 2.15338 14.69836 0.015616 0.073319 -0.053896
3.44269 6.43941 15.43517 -0.009115 0.067116 0.040260
4.73013 9.84219 15.74914 -0.004928 0.055590 0.014795
1.39246 15.83262 6.62153 0.028827 0.025260 -0.076274
7.10033 6.83654 3.87838 0.000564 -0.078071 -0.033506
7.65822 10.52251 15.89590 -0.049854 0.084095 0.021789
7.42128 15.85395 1.59058 0.013541 -0.052307 0.042762
15.57715 16.74460 8.11578 0.008883 -0.044416 -0.004790
13.08054 4.75464 1.87063 0.065957 -0.012096 0.038871
15.91434 16.04248 16.86853 0.003108 -0.012639 0.082539
13.35733 2.63374 12.77678 0.017735 -0.013630 0.081018
0.56274 6.60138 4.25682 0.064168 0.045323 -0.023096
15.20136 9.40974 4.90440 0.049334 -0.039529 0.021576
11.05868 13.50097 10.81489 -0.045721 -0.044706 0.011837
15.24093 13.02725 2.73801 -0.065850 -0.027132 0.017098
12.85688 15.29919 12.33889 -0.015812 0.065517 0.041265
4.42662 11.97479 6.78061 0.004675 0.043194 -0.057771
8.14598 8.23027 9.08355 -0.019944 -0.096507 -0.016139
13.25987 17.03230 3.15348 -0.035094 0.040755 -0.070299
13.75987 3.78949 5.13409 0.006054 -0.069599 0.028207
11.41418 6.94224 15.37874 -0.005923 0.014402 0.030466
4.67429 2.63886 5.42415 0.006093 0.045269 -0.052754
5.78616 4.28254 3.45934 -0.020990 -0.008072 0.013213
0.36421 1.72354 8.05060 -0.004708 0.007914 0.003835
1.82066 0.54543 10.02948 0.006584 -0.012171 0.023740
4.78097 3.04638 12.36410 0.002470 0.048819 -0.053605
1.53498 3.16847 9.99965 0.007999 -0.001229 -0.011271
4.98815 5.65079 13.27213 -0.014333 -0.017996 -0.022903
2.99289 4.83874 11.56472 -0.006476 -0.007991 -0.001786
16.33605 1.43617 16.31713 -0.016922 -0.017832 -0.025664
16.82453 6.26434 0.11661 -0.007495 0.055557 -0.019711
4.32993 8.28199 4.92586 0.010027 -0.015021 0.007795
5.63825 9.69883 3.00132 -0.009093 -0.014839 0.009647
0.96580 5.37053 6.81050 0.035798 0.054589 0.086848
1.87734 5.71335 9.34961 0.026697 0.008885 -0.006084
4.79978 8.32358 13.61137 -0.012985 0.075266 -0.006898
0.09984 7.37303 8.21731 -0.006756 0.048204 0.046946
4.29439 14.67420 5.65694 -0.004988 -0.031165 0.008852
1.66329 14.75421 0.99173 -0.000882 0.039682 0.033002
4.09299 0.15244 5.64815 0.015267 -0.027049 -0.018150
5.63333 16.07005 3.89169 -0.008708 0.013903 0.007015
3.02232 15.91869 3.42445 0.001056 0.003720 0.006294
3.10033 14.11665 7.99418 0.019484 -0.017006 -0.003619
0.24723 13.49442 7.73167 -0.007604 -0.000454 -0.000708
1.13233 15.20866 9.51321 0.025380 0.021479 -0.002503
4.58561 0.35566 12.77343 0.011288 0.037809 0.016329
5.93812 15.75318 11.35196 -0.023253 -0.000724 0.019617
17.02621 13.20366 16.38105 -0.001080 -0.004331 0.005361
9.67323 2.90078 5.51236 -0.017518 0.004306 0.006326
8.39771 4.29997 3.35349 0.002901 0.006579 0.003881
8.64842 1.36327 7.49622 -0.025157 0.001525 0.025805
5.94357 1.25466 7.43086 0.021396 0.003858 0.022765
7.25420 0.32926 9.61209 -0.005447 0.005677 0.008415
10.19192 2.89836 13.23872 -0.003395 0.108927 -0.070222
7.22468 2.92577 9.18681 0.019101 -0.004266 0.006946
9.18489 5.41967 13.47825 -0.036619 0.049019 0.029139
8.75232 4.13608 11.07108 0.056251 0.023824 0.107735
6.28735 1.83091 14.19859 0.024095 0.016018 0.036924
6.87946 5.68333 1.36338 -0.020918 -0.022131 0.016599
9.84862 8.70454 4.70237 0.001503 0.006256 0.000007
7.03556 8.42606 1.19239 0.009761 -0.039289 -0.007347
10.92078 10.34468 2.72106 0.000298 0.001126 0.010263
8.28923 10.10693 3.12049 -0.001350 -0.003426 0.001772
8.66713 6.99552 6.60249 -0.013640 -0.001553 0.020151
7.88029 5.46199 8.78077 0.026489 -0.022238 0.000219
10.14003 10.08689 13.85442 -0.005932 -0.201225 0.025680
10.87200 12.66057 13.76012 -0.007339 -0.036714 -0.043415
11.34529 10.98508 11.68800 -0.029056 -0.020992 0.041267
8.82276 11.90530 12.28548 -0.056013 -0.018379 -0.065661
8.85324 6.92596 0.07506 0.045655 -0.043677 -0.077818
6.87765 11.19821 1.11442 -0.008722 0.027556 -0.047624
10.28657 14.63010 5.61016 0.018388 -0.015650 0.007630
10.20381 0.22170 5.57457 -0.012998 -0.018656 -0.005883
10.69858 16.03725 3.22669 -0.000662 0.010743 0.012381
8.31948 15.93989 4.40798 0.021391 0.008000 0.015749
8.84066 13.39390 7.62189 -0.010923 0.000303 0.008120
6.02902 14.04770 7.78042 -0.022102 0.001167 -0.021789
9.79680 15.12875 13.87824 -0.000244 0.035932 -0.029719
7.83647 14.95173 9.62232 -0.037812 0.001001 0.001808
9.36090 0.56129 14.14813 0.031993 -0.005651 -0.033373
8.42081 16.39796 11.88537 -0.006471 0.004419 -0.010486
5.80747 12.69849 15.66750 -0.059382 -0.000891 -0.029710
11.64948 0.18966 0.75838 -0.032478 0.019457 -0.016216
13.23734 2.28571 0.49788 0.019656 0.021133 0.014169
16.61801 4.09385 4.88223 -0.003451 0.056897 0.031352
12.64257 3.06607 10.04387 0.018864 0.004620 0.024372
0.21252 5.13746 11.40264 0.018565 -0.009197 -0.011745
14.53150 4.75824 11.35545 -0.011569 0.016253 0.001318
11.18737 1.84075 15.73283 -0.041041 0.027533 -0.048727
14.28818 7.45715 0.99633 0.061671 -0.055005 0.024988
12.46817 9.26037 0.56701 0.014053 -0.007929 0.011744
16.44702 11.69397 6.05766 0.001834 -0.006610 -0.006762
0.42533 10.56855 3.74192 0.017763 -0.013647 -0.045750
15.61505 6.14979 6.25107 0.040495 0.025864 0.046433
11.22887 7.81622 6.66819 -0.060770 0.027105 -0.089403
15.28995 11.92333 14.47537 -0.007292 0.012618 -0.011185
16.28278 11.58525 12.04579 0.024210 -0.003974 0.065983
13.67110 12.07631 12.17789 -0.016534 0.020747 -0.018826
14.13292 8.39395 15.62159 0.024001 -0.001574 -0.038067
12.21098 6.87592 16.57330 0.000613 -0.002876 0.017803
14.59224 12.96084 7.69425 -0.011381 0.011045 0.017582
11.74745 13.35881 7.53540 0.001715 -0.000848 -0.006305
12.97806 12.01386 9.57900 -0.023753 -0.053603 0.089082
13.53366 14.63180 9.46266 -0.003632 -0.003449 0.006898
15.89078 17.12037 13.99808 0.006183 -0.036884 -0.040598
0.49211 16.26826 12.00305 0.014279 0.003582 -0.018784
15.16996 16.03461 11.43954 -0.005599 0.007330 -0.007329
14.21522 13.55993 16.18966 0.025959 -0.006630 -0.014994
11.56916 14.22728 15.74423 -0.019165 0.016463 -0.050809
16.92927 4.80877 2.17833 0.000904 -0.019140 0.003119
1.64759 1.01679 16.07005 -0.016733 0.015313 0.019424
3.94300 10.75257 4.52356 0.001570 -0.039151 -0.033482
0.22072 8.02821 10.20809 0.013654 -0.041479 0.041211
1.75980 7.67517 17.06285 0.005347 -0.002206 0.012132
16.11381 8.79021 9.18903 0.002189 -0.008357 -0.011759
6.99577 0.84742 16.44730 0.006703 -0.034489 0.025145
5.94389 3.01024 16.45805 0.020263 -0.019851 -0.026190
10.72454 3.43585 3.35246 -0.012384 0.021958 0.016229
8.36177 10.13734 10.60732 -0.006589 0.032584 0.023665
7.05611 13.36141 0.45476 -0.024990 -0.022801 -0.026333
10.80118 16.89300 12.30909 0.007247 0.022783 -0.012105
15.38340 4.13013 0.48116 -0.000101 0.004501 -0.002010
16.12675 3.84055 13.12317 0.003866 -0.044766 0.042873
0.61099 9.56700 6.04054 0.016281 -0.017006 0.023680
13.34965 10.76799 2.39706 -0.005123 -0.012889 -0.007466
12.16127 7.68024 8.49393 -0.015562 -0.052205 -0.044877
12.59900 6.39135 7.33016 -0.015129 0.012944 0.028575
13.17224 14.31000 4.15524 -0.001510 0.005450 -0.007822
0.56245 15.54430 3.14110 -0.015731 -0.024050 0.011124
13.81338 12.17864 4.94317 -0.008196 -0.026053 0.028112
0.91626 1.02062 2.46171 0.017437 -0.035129 -0.037971
1.87275 3.64472 0.51304 -0.007070 -0.012830 -0.006828
3.26898 4.98046 6.03126 -0.024386 -0.031200 0.026406
2.80951 3.01931 7.31362 -0.015368 0.052944 -0.048655
6.00884 6.13036 10.72085 0.004268 -0.011976 -0.028437
16.24572 9.78321 0.92472 -0.027488 0.023653 -0.023726
2.42349 8.18239 2.64346 -0.001934 -0.017358 0.025275
2.24967 8.31217 6.69441 -0.023659 0.042942 -0.040862
2.92187 11.38657 13.74994 -0.005500 -0.005535 0.003667
5.82001 9.64525 11.70591 0.027660 0.030128 0.029403
0.60866 8.21667 14.61734 -0.013791 0.017651 0.022955
0.85816 12.59612 2.32940 0.026038 -0.034127 -0.038173
5.89565 14.92308 14.29819 -0.001388 -0.000650 0.005840
2.72270 14.49563 11.94044 -0.016621 -0.056939 0.041646
3.10703 11.92308 16.42549 -0.012570 -0.020482 0.019773
10.75609 6.11108 3.71494 0.010001 0.039780 -0.043170
11.32330 5.51716 10.79821 -0.009448 0.046601 -0.059353
8.47218 3.94245 15.10239 -0.007129 0.045170 -0.024542
11.21091 11.13947 5.70463 0.003030 -0.001873 0.000716
5.87614 8.39848 7.53212 -0.006222 -0.010492 -0.023705
6.82761 5.73372 15.50892 -0.004974 0.011543 0.029905
6.43885 11.48589 9.28315 0.018702 0.049074 0.038234
9.40268 11.98732 15.69518 0.011695 -0.005280 -0.008886
16.82321 1.10667 5.21830 -0.012904 0.015283 0.008522
15.22242 1.45702 2.67929 -0.000165 0.009838 0.025255
14.58383 3.36892 8.04255 0.001063 0.050062 -0.035243
12.34908 1.82838 6.58450 -0.008059 0.015709 0.020551
11.97444 16.74836 9.34500 0.020497 0.033305 0.028453
15.92484 5.87105 14.53352 0.024419 -0.042096 0.037437
13.37170 0.94474 14.61076 -0.009415 0.045750 -0.053278
13.59797 9.24650 13.08947 -0.002821 0.001220 0.003802
11.59177 11.40144 16.52065 0.007203 0.054323 0.050528
15.16047 15.20305 5.91135 0.018092 -0.045475 -0.035215
12.41209 13.89563 2.08668 -0.016494 -0.062933 0.057345
16.70173 13.59478 13.18902 -0.013537 0.058832 0.044650
2.37720 1.04420 1.51576 0.001955 0.000915 -0.008077
1.05404 3.68567 16.10395 -0.001230 0.032979 -0.032811
3.53169 5.63441 4.43067 -0.009349 0.019962 -0.021946
3.93289 2.63479 8.59281 -0.016945 -0.024940 -0.032304
5.23659 4.96482 9.66144 0.002186 0.015727 0.007219
16.57367 8.53869 2.08844 -0.021460 -0.044315 0.052127
3.27638 9.22048 1.52971 0.004626 0.019908 -0.006077
3.21544 8.17090 8.14401 -0.021145 -0.044817 -0.050500
4.09051 11.94822 12.54921 0.003988 0.036042 -0.047384
7.17941 9.36081 12.72652 0.012445 -0.020922 0.024318
17.04727 9.64344 15.38355 -0.005278 -0.005643 -0.023807
2.49778 12.22926 1.90416 -0.003294 -0.004227 -0.000388
4.33001 15.51539 14.77536 0.015304 -0.041282 -0.044143
3.59226 14.92955 10.49297 -0.018443 0.030928 0.038678
3.69687 13.40335 17.09992 -0.016202 -0.029574 -0.037457
11.46620 5.52953 5.19332 0.015807 -0.014666 0.010464
11.79760 5.77486 12.47072 0.003276 -0.048103 -0.057675
8.90976 3.13978 16.63889 -0.004152 -0.020933 -0.024449
9.62402 10.87470 6.35370 -0.025114 -0.042322 0.041361
5.29370 6.99357 8.34566 -0.013819 -0.025037 0.034253
7.29803 7.34085 15.11048 0.017152 0.030104 -0.029965
6.03400 12.84585 10.31122 0.018094 -0.017727 -0.019135
8.29131 12.73735 14.62160 0.043773 0.018700 0.007932
15.12642 0.66674 5.33891 0.013222 0.020016 0.016973
16.31456 2.78248 2.38456 0.005986 0.005471 -0.004102
15.12474 2.49013 9.43507 0.002103 -0.017569 -0.013507
11.59933 3.14063 7.44208 -0.004985 0.000195 -0.030910
12.11735 0.51081 10.77653 0.016112 -0.031420 -0.026620
14.36116 6.01131 13.78067 -0.005765 0.000217 0.006054
13.22048 16.53011 15.39425 0.004092 0.016958 0.021344
15.04003 9.05280 12.10864 -0.012945 0.036162 0.037921
10.81388 12.38097 0.56423 0.006197 -0.010590 -0.009765
16.47856 14.56948 4.89545 0.013228 0.018099 -0.016061
13.72131 14.84948 1.49559 0.002226 -0.001610 -0.001514
0.21555 14.73501 14.32742 -0.012633 -0.013508 -0.009446
6.49530 4.21360 7.21166 0.001529 -0.021097 -0.004602
7.38541 3.25671 6.02498 -0.007083 0.015062 0.022911
7.49783 5.01913 5.99944 0.006230 0.012627 -0.016733
3.58019 3.16703 15.11848 -0.003560 -0.054729 -0.037265
2.49327 2.06068 14.22719 0.006771 0.009784 0.012101
3.53727 1.43713 15.52460 0.001632 -0.058138 0.066083
3.34867 7.09018 16.31419 0.006158 -0.050360 -0.064728
2.51677 6.48785 14.84400 -0.002752 0.013654 -0.007181
3.56767 5.40806 15.79640 -0.003758 -0.047166 0.036888
5.16962 8.95253 16.20926 0.020143 -0.042271 0.037996
4.92475 10.70278 16.39456 -0.005460 -0.064803 -0.064016
3.63547 9.67601 15.70618 0.000175 -0.000485 0.005219
0.39363 16.23122 6.43609 -0.007033 0.008729 -0.011817
2.07462 16.67337 6.79165 -0.009429 -0.014441 -0.020645
1.70459 15.30766 5.70316 -0.015774 0.042629 0.056055
6.23560 7.43173 3.57364 -0.015322 0.015181 -0.019095
7.08684 6.74923 4.96631 -0.000165 -0.023424 0.008173
7.99048 7.41470 3.59936 0.012369 0.013047 -0.016516
6.97308 9.72655 16.17292 -0.001606 -0.039085 0.010832
7.77737 10.54473 14.80583 0.003727 -0.000265 -0.001708
8.63925 10.23759 16.30623 0.009353 -0.015916 0.005239
7.23976 14.79589 1.24798 -0.001345 -0.002901 0.008807
6.73018 16.50143 1.03558 -0.026777 0.033165 -0.029354
8.46150 16.11860 1.36281 0.008007 0.007726 -0.007560
16.19144 15.93603 7.71850 -0.021014 0.038818 0.028948
15.68655 16.71649 9.20988 0.001978 -0.027901 0.004056
14.52723 16.51693 7.87981 0.005866 0.004227 0.005424
12.24523 4.41654 2.50535 -0.021761 -0.016316 0.019458
13.64073 5.53942 2.39640 -0.021706 -0.047114 -0.038800
12.65363 5.17836 0.95068 -0.019633 0.034827 -0.043398
16.97476 15.76817 16.83230 0.000084 -0.001780 0.006911
15.30403 15.14036 16.89097 -0.000575 -0.004864 0.014664
15.74986 16.50995 0.68569 0.009456 -0.048000 -0.052352
14.28162 2.06911 12.58299 -0.012492 0.008884 0.011521
13.45535 3.12726 13.75851 -0.003660 -0.046548 -0.060378
12.50405 1.94529 12.82962 0.003201 -0.009353 0.015176
0.94053 7.55048 4.66602 -0.014718 -0.043063 -0.034786
1.39507 6.08902 3.75085 -0.022023 0.026010 0.022524
16.94636 6.83192 3.50511 -0.012202 0.019355 -0.020849
14.58050 9.92043 4.15633 -0.024804 0.037846 -0.040673
15.37173 8.38036 4.55652 -0.007525 0.042137 0.032034
14.62130 9.35543 5.83760 -0.005179 -0.017448 0.006564
11.36274 14.40388 10.28992 0.013447 0.059018 -0.045569
10.39736 12.94184 10.12830 0.023815 0.043956 0.034604
10.44893 13.78801 11.67530 0.021425 -0.023448 -0.035228
15.69926 13.92489 2.30194 0.020755 0.043122 -0.039390
16.04768 12.31793 2.96483 0.014201 -0.014166 0.016170
14.59718 12.55745 1.98351 0.023034 0.033605 0.038934
13.41679 14.44815 12.74728 0.016008 -0.040884 0.034422
13.03194 16.16056 13.00671 -0.006530 -0.059617 -0.053174
11.80060 15.06301 12.38152 -0.002657 -0.004412 0.000894
3.47421 11.67113 6.32800 0.011766 0.014004 0.010203
5.24675 11.61759 6.14324 -0.015531 0.024557 0.020188
4.50621 11.47907 7.75844 0.003974 -0.054106 0.058280
9.17628 8.08440 9.43916 0.008203 -0.003179 0.008450
8.09423 9.21470 8.60269 -0.002522 0.064354 -0.038614
7.49542 8.25019 9.96892 -0.001670 -0.013499 0.002375
13.36007 16.45373 4.07844 0.008477 -0.049789 0.062495
14.23759 17.03212 2.65435 0.000244 0.008995 -0.002896
12.98405 0.91274 3.38207 0.009852 -0.032855 -0.025872
13.68414 3.96693 6.21376 0.003105 -0.024534 -0.027916
13.68399 4.76916 4.64681 -0.010229 0.057325 -0.040764
12.90221 3.17808 4.81337 0.013166 0.024142 0.020658
15.82428 6.70430 7.03935 -0.006800 -0.055330 -0.072256
11.00888 6.35367 8.16676 -0.017346 -0.033345 0.034675
0.67729 9.24780 8.97389 0.013563 0.009394 -0.026452
16.11945 11.89044 11.14005 -0.004596 0.027090 -0.072738
10.12500 9.21011 13.43209 0.003563 0.091716 0.047533
9.13162 6.47768 16.43040 -0.034891 0.051085 0.087911
15.03197 6.92306 0.65421 -0.028290 0.017459 0.019307
10.67228 7.75172 15.45734 0.000809 -0.006715 -0.024127
12.04863 7.12247 14.49560 0.008895 0.021435 -0.023005
10.89224 5.98766 15.22129 0.012482 0.005973 0.038014
-----------------------------------------------------------------------------------
total drift: 0.048397 -0.015655 0.072289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3733822520 eV
energy without entropy= -2279.4095584258 energy(sigma->0) = -2279.38544098
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4564117E-01 (-0.6454400E+00)
number of electron 1204.0000347 magnetization
augmentation part 54.0336123 magnetization
free energy = -0.227932774310E+04 energy without entropy= -0.227935427739E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1282858E-01 (-0.2776989E-01)
number of electron 1204.0000347 magnetization
augmentation part 54.0337043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
0.8870
free energy = -0.227934057168E+04 energy without entropy= -0.227936420391E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6613647E-02 (-0.1574204E-02)
number of electron 1204.0000347 magnetization
augmentation part 54.0327638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
1.0627 1.5855
free energy = -0.227933395804E+04 energy without entropy= -0.227935742621E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3444615E-02 (-0.1267966E-02)
number of electron 1204.0000347 magnetization
augmentation part 54.0317950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
1.9579 0.8723 0.8723
free energy = -0.227933051342E+04 energy without entropy= -0.227935394047E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5241297E-03 (-0.3831869E-03)
number of electron 1204.0000347 magnetization
augmentation part 54.0313690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.1510 0.9521 0.9521 0.6818
free energy = -0.227932998929E+04 energy without entropy= -0.227935341934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2470907E-03 (-0.1727437E-03)
number of electron 1204.0000347 magnetization
augmentation part 54.0317915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.3435 0.9932 0.9932 0.8585 0.8585
free energy = -0.227932974220E+04 energy without entropy= -0.227935316840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1688969E-03 (-0.1295434E-04)
number of electron 1204.0000347 magnetization
augmentation part 54.0316099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
2.4544 1.7110 0.9571 0.9571 1.0060 0.7297
free energy = -0.227932957331E+04 energy without entropy= -0.227935300448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1369471E-03 (-0.1366238E-04)
number of electron 1204.0000347 magnetization
augmentation part 54.0318262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
2.8159 2.0544 0.9188 0.9188 1.1107 0.8324 0.8324
free energy = -0.227932943636E+04 energy without entropy= -0.227935286594E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3277231E-04 (-0.1437545E-04)
number of electron 1204.0000347 magnetization
augmentation part 54.0316741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3553
3.0449 2.1781 0.9300 0.9300 1.1236 1.1236 0.7561 0.7561
free energy = -0.227932940359E+04 energy without entropy= -0.227935283382E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2488217E-05 (-0.7577125E-05)
number of electron 1204.0000347 magnetization
augmentation part 54.0316741 magnetization
free energy = -0.227932940110E+04 energy without entropy= -0.227935283114E+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 -89.5102 2 -90.0028 3 -90.3128 4 -88.6464 5 -89.6419
6 -88.9010 7 -89.9997 8 -89.2316 9 -89.2394 10 -88.8118
11 -89.0540 12 -88.8548 13 -89.3823 14 -88.7295 15 -88.5600
16 -89.8750 17 -89.8829 18 -90.1387 19 -91.0078 20 -89.6252
21 -88.6293 22 -89.4725 23 -89.0099 24 -88.1797 25 -90.1456
26 -89.0336 27 -89.2922 28 -90.0516 29 -89.1062 30 -89.1670
31 -87.6183 32 -89.1472 33 -89.3219 34 -89.1938 35 -90.0105
36 -88.8229 37 -88.5184 38 -89.3099 39 -87.9909 40 -90.6465
41 -91.3954 42 -90.9637 43 -90.1124 44 -89.0514 45 -89.8575
46 -89.1874 47 -90.1432 48 -88.5623 49 -90.5096 50 -89.1717
51 -88.9015 52 -89.3408 53 -88.5534 54 -89.3690 55 -89.4893
56 -89.3013 57 -89.2681 58 -89.0008 59 -89.0234 60 -89.3785
61 -89.4667 62 -89.5145 63 -89.7554 64 -89.8033 65 -88.0866
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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
19.124 26.686 0.002 0.011 -0.014 0.004 0.021 -0.027
26.686 37.243 0.003 0.015 -0.020 0.006 0.029 -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 1009.63688 1009.63688 1009.63688
Ewald -5177.20454 -8313.98066 -4976.39062 654.55795 -1700.50631 945.98784
Hartree 13026.78142 10473.16770 12494.13691 415.16906 -1765.03937 457.37148
E(xc) -4966.78514 -4968.44474 -4965.52032 1.44679 0.61019 1.38322
Local -22802.45069-17157.23114-22392.23045 -1035.23391 3529.53281 -1328.83601
n-local -577.83745 -581.64345 -542.37226 -11.90367 -0.02899 6.72348
augment 254.69437 256.69197 245.89921 0.60732 -2.91714 -5.06164
Kinetic 19036.64609 19120.82463 18898.59639 -20.58815 -52.33332 -104.63473
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5190542 -160.9788135 -228.2442587 4.0553967 9.3178705 -27.0663554
in kB -62.4202622 -51.1316309 -72.4971252 1.2881139 2.9596312 -8.5970748
external PRESSURE = -62.0163395 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.165E+02 0.126E+02 0.249E+02 -.148E-11 0.116E-11 -.391E-12 0.166E+02 -.126E+02 -.248E+02 -.188E-01 -.249E-01 -.282E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68487 1.52169 17.07081 -0.023537 0.010543 0.036853
4.50944 1.48506 6.59740 0.061034 0.143849 -0.055884
16.87494 4.72026 0.69983 -0.023808 0.136458 -0.032997
5.33582 4.13692 5.06647 0.022914 -0.007685 -0.000816
1.69895 1.84105 9.00939 0.024051 -0.153590 0.057425
4.81985 1.82380 13.46442 0.076202 0.279431 -0.106725
1.63828 4.68730 10.62581 0.055863 0.161945 -0.062576
4.62587 4.64995 12.00740 0.012763 -0.094952 -0.104843
0.30376 7.92716 17.02833 0.018966 -0.009397 -0.049667
4.34585 7.14142 6.16977 0.014277 0.067726 0.002599
1.16291 10.23739 2.25656 0.027089 0.000903 -0.028741
4.20769 9.50123 3.78287 -0.024700 -0.122451 0.058893
1.47629 6.46279 7.94827 0.112391 0.066713 0.221753
4.95597 6.87035 14.44166 0.002144 0.073181 -0.015252
5.08472 10.01383 13.88505 -0.003990 0.010005 -0.004213
1.38352 13.25346 0.08333 -0.007845 -0.015570 0.006557
4.49218 13.79313 7.09145 0.009605 0.056024 -0.048044
1.69113 15.88506 2.23274 -0.028390 0.045731 0.078101
4.13525 16.00207 4.69107 -0.019827 -0.220588 0.015949
1.47487 14.61151 8.02035 0.064650 0.043178 -0.144381
4.43434 13.06017 14.82030 -0.095218 0.035595 -0.058531
1.60794 16.20541 10.76394 0.044215 0.123350 0.034876
4.64707 15.89833 12.41475 0.007253 -0.012852 -0.000122
6.90576 2.14392 15.69928 0.095770 -0.010217 0.069186
9.98420 1.60681 6.54556 -0.050743 0.082334 0.016893
7.06108 5.24216 2.96155 -0.048950 -0.105989 -0.073748
9.74784 4.07127 4.28897 -0.046771 -0.021752 0.049208
7.27064 1.48092 8.43391 -0.006568 -0.147748 0.102873
9.87845 2.06755 14.63020 0.055641 0.270648 -0.257932
7.51797 4.35611 10.00532 0.181668 0.084916 0.161001
9.81049 4.39550 12.43886 -0.329805 0.576909 0.588079
7.22308 7.00426 0.34686 0.092742 -0.173782 -0.062959
9.98729 7.35837 5.67866 -0.131618 0.039588 -0.046731
6.98797 9.88613 2.04191 -0.028997 0.076320 -0.031447
9.73920 10.18162 3.91128 0.043594 -0.057455 0.075717
7.64955 6.87830 7.91812 -0.026025 -0.161889 0.017744
7.64413 11.20300 11.34700 -0.133687 -0.046577 -0.070406
10.27399 11.41360 12.89406 -0.155980 -0.528164 -0.021435
7.19496 12.23551 16.63694 -0.188552 -0.064551 -0.002942
10.24622 13.26075 6.62379 -0.009727 0.041509 -0.030089
7.11930 15.97567 3.37211 -0.004627 -0.008204 0.134459
9.99135 16.00135 4.73897 0.026750 -0.189624 0.038806
7.47381 13.66977 8.65410 -0.059906 -0.108186 -0.057692
10.22970 13.81589 14.81000 0.036776 0.284603 -0.076528
7.36121 16.16013 10.64536 -0.070823 0.182189 -0.008724
9.58549 16.53981 13.05750 0.042351 -0.057485 -0.095345
12.34471 1.19412 16.72112 -0.127160 0.021321 -0.009075
15.96916 1.33492 7.53289 0.017135 -0.070358 0.000093
14.06789 3.25587 1.49566 0.072857 0.042357 0.079081
15.38457 3.00588 4.66222 0.021456 -0.071025 0.016523
12.91579 1.82265 8.96897 -0.002444 -0.045795 -0.004034
15.46027 0.19191 15.57447 -0.005775 -0.085486 0.031685
13.02857 3.89256 11.43898 -0.038667 0.077709 0.176224
15.90090 5.04950 12.27936 -0.002797 -0.047921 0.025563
13.26118 8.06853 16.98625 0.192365 -0.156029 -0.019053
16.99512 5.52865 5.59531 0.150342 0.142895 0.022179
12.13684 10.55536 1.56401 -0.044100 0.042935 0.050127
16.79624 10.32388 5.19129 0.102793 -0.096390 -0.078936
15.29570 8.20527 14.41535 0.014782 0.007263 -0.054686
12.36304 12.16951 11.12805 -0.039001 -0.049220 0.030905
14.93038 11.30276 12.97336 -0.053203 -0.044547 -0.087929
12.63013 13.61623 16.86548 -0.002567 0.009117 -0.053816
16.03885 13.08870 6.83426 -0.067404 0.121359 -0.039553
11.95548 16.26235 2.06056 -0.056692 0.077031 -0.070079
14.36150 13.42887 4.34333 -0.052412 -0.010195 0.028464
13.17905 13.28272 8.52204 -0.067350 -0.144684 0.091950
15.66198 13.31745 15.30891 0.065284 0.052590 0.012716
13.64300 15.79690 10.71800 -0.012663 0.044599 0.061815
16.18597 15.98481 12.77929 0.032764 -0.065684 -0.081168
1.37030 0.57194 1.55693 0.053996 -0.049196 -0.109809
0.90432 3.41550 0.02760 0.014577 -0.021877 -0.113564
4.03966 5.44431 5.39274 -0.125853 -0.031530 -0.000223
3.22787 2.16135 7.88090 -0.138651 0.071315 -0.139480
5.82307 5.04695 10.59801 -0.045060 -0.028157 0.024153
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16.04837 12.31725 2.96561 -0.043804 0.026982 -0.001398
14.59829 12.55907 1.98539 -0.062520 -0.033224 -0.052542
13.41756 14.44618 12.74894 -0.050582 0.071534 -0.014116
13.03163 16.15768 13.00414 0.022470 0.114966 0.077490
11.80047 15.06280 12.38157 -0.005728 0.008835 0.006204
3.47478 11.67181 6.32849 -0.019197 0.006979 -0.014284
5.24600 11.61877 6.14421 0.040771 0.002709 -0.031944
4.50640 11.47646 7.76125 -0.009234 0.042489 -0.127954
9.17667 8.08424 9.43957 -0.025222 -0.013994 -0.004644
8.09410 9.21780 8.60083 0.004086 -0.132600 0.053972
7.49534 8.24954 9.96904 0.001433 -0.023754 -0.006503
13.36048 16.45132 4.08146 -0.013306 0.079135 -0.136787
14.23760 17.03255 2.65421 -0.006007 0.010485 -0.009486
12.98453 0.91116 3.38082 -0.022879 0.059290 -0.009378
13.68429 3.96575 6.21241 0.000560 -0.016314 0.044258
13.68350 4.77192 4.64485 0.004206 -0.128652 0.055786
12.90285 3.17924 4.81437 -0.042823 -0.029306 -0.002028
15.82395 6.70163 7.03587 0.049394 0.127061 0.183982
11.00804 6.35206 8.16843 0.075234 0.046086 -0.011774
0.67795 9.24825 8.97261 -0.021210 -0.034554 -0.015536
16.11923 11.89175 11.13654 0.044151 -0.082371 0.247670
10.12517 9.21454 13.43438 -0.004831 -0.513441 -0.267017
9.12993 6.48014 16.43464 0.103064 -0.201279 -0.327178
15.03060 6.92390 0.65514 0.146984 -0.108801 -0.078152
10.67232 7.75140 15.45618 -0.018277 0.015861 -0.009505
12.04906 7.12350 14.49449 -0.031457 0.004232 0.042006
10.89284 5.98795 15.22313 -0.001282 0.007585 0.016764
-----------------------------------------------------------------------------------
total drift: 0.083660 -0.033920 0.070978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3294010976 eV
energy without entropy= -2279.3528311413 energy(sigma->0) = -2279.33721111
d Force =-0.3730031E-01[-0.153E+00, 0.783E-01] d Energy =-0.4398115E-01 0.668E-02
d Force = 0.3415649E+00[-0.179E-01, 0.701E+00] d Ewald = 0.3414766E+00 0.882E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.043981 1 .order 0.037300 -0.078303 0.152903
(g-gl).g = 0.783E-01 g.g = 0.783E-01 gl.gl = 0.000E+00
g(Force) = 0.783E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.30212 (harmonic = 0.33867) maximal distance =0.00254830
next E = -2279.385026 (d E = -0.01164)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4833554E-01 (-0.3142529E+00)
number of electron 1204.0000355 magnetization
augmentation part 54.0285878 magnetization
free energy = -0.227937773912E+04 energy without entropy= -0.227940110441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8460233E-02 (-0.1323250E-01)
number of electron 1204.0000355 magnetization
augmentation part 54.0274968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
0.8930
free energy = -0.227938619936E+04 energy without entropy= -0.227940960652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2403211E-02 (-0.5643393E-03)
number of electron 1204.0000355 magnetization
augmentation part 54.0276808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
1.0123 1.7815
free energy = -0.227938379615E+04 energy without entropy= -0.227940720120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.8366311E-03 (-0.6652943E-03)
number of electron 1204.0000355 magnetization
augmentation part 54.0279829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
1.9448 0.8378 0.8378
free energy = -0.227938295951E+04 energy without entropy= -0.227940637092E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1282394E-03 (-0.1239852E-03)
number of electron 1204.0000355 magnetization
augmentation part 54.0278058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
2.2926 0.9842 0.9842 0.7447
free energy = -0.227938283127E+04 energy without entropy= -0.227940624623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4130657E-04 (-0.7001722E-04)
number of electron 1204.0000355 magnetization
augmentation part 54.0278882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.3482 0.9014 0.9014 0.9529 0.9529
free energy = -0.227938278997E+04 energy without entropy= -0.227940620845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1085609E-04 (-0.1029527E-04)
number of electron 1204.0000355 magnetization
augmentation part 54.0278103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.3716 0.9841 0.9841 1.2992 1.1740 0.6561
free energy = -0.227938277911E+04 energy without entropy= -0.227940619857E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1442133E-04 (-0.3012203E-05)
number of electron 1204.0000355 magnetization
augmentation part 54.0278112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
2.5471 1.8208 0.9576 0.9576 1.0539 1.0539 0.7322
free energy = -0.227938276469E+04 energy without entropy= -0.227940618627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.7123890E-05 (-0.1016479E-05)
number of electron 1204.0000355 magnetization
augmentation part 54.0278112 magnetization
free energy = -0.227938275757E+04 energy without entropy= -0.227940618118E+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 -89.4965 2 -89.9827 3 -90.3032 4 -88.6657 5 -89.6396
6 -88.8960 7 -90.0100 8 -89.2524 9 -89.2512 10 -88.8282
11 -89.0609 12 -88.8615 13 -89.4021 14 -88.7238 15 -88.5789
16 -89.8755 17 -89.9055 18 -90.1432 19 -91.0113 20 -89.6098
21 -88.6492 22 -89.4805 23 -89.0082 24 -88.1856 25 -90.1313
26 -89.0484 27 -89.2918 28 -90.0595 29 -89.1023 30 -89.1658
31 -87.6574 32 -89.1441 33 -89.3303 34 -89.1714 35 -90.0103
36 -88.8385 37 -88.5388 38 -89.2914 39 -87.9835 40 -90.6534
41 -91.3805 42 -90.9599 43 -90.1148 44 -89.0171 45 -89.8613
46 -89.1923 47 -90.1233 48 -88.5543 49 -90.4970 50 -89.1516
51 -88.8876 52 -89.3205 53 -88.5543 54 -89.3671 55 -89.4687
56 -89.2804 57 -89.2461 58 -88.9832 59 -89.0353 60 -89.3927
61 -89.4668 62 -89.4904 63 -89.7274 64 -89.7896 65 -88.0815
66 -90.4242 67 -90.2121 68 -89.3056 69 -89.8253 70 -54.0395
71 -54.2577 72 -52.8398 73 -53.4234 74 -52.8498 75 -53.3261
76 -53.0822 77 -53.0633 78 -54.7470 79 -52.7223 80 -52.9561
81 -53.3632 82 -53.2292 83 -52.8940 84 -52.8381 85 -53.0950
86 -53.2033 87 -52.2365 88 -52.4682 89 -53.6674 90 -53.0800
91 -52.7977 92 -53.3714 93 -51.9087 94 -53.3775 95 -54.2048
96 -52.8698 97 -53.4239 98 -53.1041 99 -53.3649 100 -53.2767
101 -54.3891 102 -53.1313 103 -53.0982 104 -53.1504 105 -53.3793
106 -53.3443 107 -52.5664 108 -52.8809 109 -52.7183 110 -52.5298
111 -53.1330 112 -52.4208 113 -51.5907 114 -54.5374 115 -52.8353
116 -53.7396 117 -53.1743 118 -52.6477 119 -53.3520 120 -52.8796
121 -52.7916 122 -53.1637 123 -52.6560 124 -53.1172 125 -52.6261
126 -53.6110 127 -53.3941 128 -54.0554 129 -75.3089 130 -75.0406
131 -75.3044 132 -75.4320 133 -75.0577 134 -75.3706 135 -74.9031
136 -75.2243 137 -75.6989 138 -76.5118 139 -75.1845 140 -74.9426
141 -75.5644 142 -75.5507 143 -74.6225 144 -75.6708 145 -75.9737
146 -75.6429 147 -75.9708 148 -77.2812 149 -76.0874 150 -75.5344
151 -75.5294 152 -75.3294 153 -75.1232 154 -75.2115 155 -75.5479
156 -75.5531 157 -75.2853 158 -75.6348 159 -75.5736 160 -75.4307
161 -74.3780 162 -75.1534 163 -71.4815 164 -74.4142 165 -74.9842
166 -74.9949 167 -75.3411 168 -74.8405 169 -75.4061 170 -75.0207
171 -75.2495 172 -74.8969 173 -75.2437 174 -74.9434 175 -75.1473
176 -75.1325 177 -74.6642 178 -73.5325 179 -76.0691 180 -76.0058
181 -76.1132 182 -77.2591 183 -75.6430 184 -75.5296 185 -75.1987
186 -75.3980 187 -75.0806 188 -75.3784 189 -74.1830 190 -75.8482
191 -76.4969 192 -75.7241 193 -74.8859 194 -75.4957 195 -75.0202
196 -75.4059 197 -75.4726 198 -75.4175 199 -75.5008 200 -75.3628
201 -75.2752 202 -75.1236 203 -75.4757 204 -75.4078 205 -75.4337
206 -75.3556 207 -75.1663 208 -75.6315 209 -75.5921 210 -75.3870
211 -75.4220 212 -75.5141 213 -75.3720 214 -75.3348 215 -75.5395
216 -75.1794 217 -36.7787 218 -35.8200 219 -35.1508 220 -36.9752
221 -35.7608 222 -37.0710 223 -35.1570 224 -35.0464 225 -35.4529
226 -34.9061 227 -33.9789 228 -35.2877 229 -37.6343 230 -35.2388
231 -35.4312 232 -35.4225 233 -36.6555 234 -36.6443 235 -35.6137
236 -36.0099 237 -35.4190 238 -37.6622 239 -37.9893 240 -36.9201
241 -37.1799 242 -36.7076 243 -37.0830 244 -37.0177 245 -37.0248
246 -36.5746 247 -36.7958 248 -37.2227 249 -37.0878 250 -36.5698
251 -36.8930 252 -36.9150 253 -37.0880 254 -36.1793 255 -36.1201
256 -36.8664 257 -36.9950 258 -36.4465 259 -37.1323 260 -36.1082
261 -37.3449 262 -38.0765 263 -36.8650 264 -37.2497 265 -36.9881
266 -37.1069 267 -37.1623 268 -37.0089 269 -36.8557 270 -37.2194
271 -37.3062 272 -36.9564 273 -37.7407 274 -37.9470 275 -36.9659
276 -37.1850 277 -36.8217 278 -37.2272 279 -36.9546 280 -37.0434
281 -36.4948 282 -36.6067 283 -37.2392 284 -37.0871 285 -36.7412
286 -36.8095 287 -36.8257 288 -37.1112 289 -36.1517 290 -36.6052
291 -36.8828 292 -36.9962 293 -36.3562 294 -37.0616 295 -36.1353
296 -37.4059 297 -38.2335 298 -36.9077 299 -37.1183 300 -36.9276
301 -37.1141 302 -37.2747 303 -37.0101 304 -37.0173 305 -37.1784
306 -37.4152 307 -37.1713 308 -36.5667 309 -36.5481 310 -36.6561
311 -36.7774 312 -36.7206 313 -36.7990 314 -36.5946 315 -36.6081
316 -36.6546 317 -36.3192 318 -36.1909 319 -36.5070 320 -37.0597
321 -36.9644 322 -37.1423 323 -36.3388 324 -36.4420 325 -36.4124
326 -35.5455 327 -35.5294 328 -35.5152 329 -37.6919 330 -38.0750
331 -38.0407 332 -36.8604 333 -36.7173 334 -36.8344 335 -37.5664
336 -37.4383 337 -37.1801 338 -37.1317 339 -37.1282 340 -37.2966
341 -36.4928 342 -36.5811 343 -36.4552 344 -37.1643 345 -37.2157
346 -37.2486 347 -36.6591 348 -36.6806 349 -36.6366 350 -36.6888
351 -36.6002 352 -36.5497 353 -37.0064 354 -36.9494 355 -36.9253
356 -36.5405 357 -36.6390 358 -36.4958 359 -36.8430 360 -36.8618
361 -37.0004 362 -36.4256 363 -36.5173 364 -36.4983 365 -37.4021
366 -37.6067 367 -37.5359 368 -37.1404 369 -37.2067 370 -37.3250
371 -39.2083 372 -36.7015 373 -37.0042 374 -39.7428 375 -39.5742
376 -38.9501 377 -39.7519 378 -36.3258 379 -36.4818 380 -36.1826
E-fermi : 0.8561 XC(G=0): -7.1988 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6497 2.00000
2 -21.2139 2.00000
3 -20.6455 2.00000
4 -20.5152 2.00000
5 -20.5040 2.00000
6 -20.4031 2.00000
7 -20.3413 2.00000
8 -20.2705 2.00000
9 -20.2462 2.00000
10 -20.2180 2.00000
11 -20.1874 2.00000
12 -20.1592 2.00000
13 -20.1414 2.00000
14 -20.1115 2.00000
15 -20.0986 2.00000
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17 -20.0168 2.00000
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19 -19.8789 2.00000
20 -19.8399 2.00000
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22 -19.7779 2.00000
23 -19.7419 2.00000
24 -19.7215 2.00000
25 -19.6955 2.00000
26 -19.6725 2.00000
27 -19.6627 2.00000
28 -19.6398 2.00000
29 -19.6215 2.00000
30 -19.6206 2.00000
31 -19.5913 2.00000
32 -19.5619 2.00000
33 -19.5174 2.00000
34 -19.4810 2.00000
35 -19.4694 2.00000
36 -19.4488 2.00000
37 -19.4205 2.00000
38 -19.3997 2.00000
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45 -19.2407 2.00000
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50 -19.1498 2.00000
51 -19.1349 2.00000
52 -19.1215 2.00000
53 -19.1139 2.00000
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56 -19.0496 2.00000
57 -19.0332 2.00000
58 -19.0131 2.00000
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97 -12.7269 2.00000
98 -12.6786 2.00000
99 -12.6288 2.00000
100 -12.5671 2.00000
101 -12.5322 2.00000
102 -12.4934 2.00000
103 -12.4702 2.00000
104 -12.4310 2.00000
105 -12.4077 2.00000
106 -12.3760 2.00000
107 -12.3449 2.00000
108 -12.3177 2.00000
109 -12.2935 2.00000
110 -12.2740 2.00000
111 -12.2316 2.00000
112 -12.2259 2.00000
113 -12.1998 2.00000
114 -12.1462 2.00000
115 -12.1412 2.00000
116 -12.1119 2.00000
117 -12.1008 2.00000
118 -12.0671 2.00000
119 -12.0536 2.00000
120 -11.9967 2.00000
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122 -11.9495 2.00000
123 -11.9292 2.00000
124 -11.9095 2.00000
125 -11.8846 2.00000
126 -11.8755 2.00000
127 -11.8460 2.00000
128 -11.8356 2.00000
129 -11.8217 2.00000
130 -11.7809 2.00000
131 -11.7579 2.00000
132 -11.7295 2.00000
133 -11.7146 2.00000
134 -11.6799 2.00000
135 -11.6253 2.00000
136 -11.6021 2.00000
137 -11.5975 2.00000
138 -11.5841 2.00000
139 -11.5328 2.00000
140 -11.5192 2.00000
141 -11.4426 2.00000
142 -11.4123 2.00000
143 -11.3920 2.00000
144 -11.3159 2.00000
145 -11.1673 2.00000
146 -11.0461 2.00000
147 -11.0402 2.00000
148 -10.6355 2.00000
149 -10.4873 2.00000
150 -10.3856 2.00000
151 -10.1428 2.00000
152 -10.0941 2.00000
153 -10.0570 2.00000
154 -9.8827 2.00000
155 -9.8321 2.00000
156 -9.8178 2.00000
157 -9.7779 2.00000
158 -9.6480 2.00000
159 -9.5958 2.00000
160 -9.4831 2.00000
161 -9.4722 2.00000
162 -9.4010 2.00000
163 -9.3821 2.00000
164 -9.3312 2.00000
165 -9.3007 2.00000
166 -9.1998 2.00000
167 -9.1793 2.00000
168 -9.1608 2.00000
169 -9.0762 2.00000
170 -8.9850 2.00000
171 -8.9704 2.00000
172 -8.9202 2.00000
173 -8.8835 2.00000
174 -8.8363 2.00000
175 -8.7995 2.00000
176 -8.7301 2.00000
177 -8.6943 2.00000
178 -8.6419 2.00000
179 -8.5853 2.00000
180 -8.4447 2.00000
181 -8.4000 2.00000
182 -8.3260 2.00000
183 -8.2770 2.00000
184 -8.2167 2.00000
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202 -7.5138 2.00000
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205 -7.4111 2.00000
206 -7.3339 2.00000
207 -7.3317 2.00000
208 -7.2881 2.00000
209 -7.2638 2.00000
210 -7.2422 2.00000
211 -7.2017 2.00000
212 -7.1800 2.00000
213 -7.1365 2.00000
214 -7.1183 2.00000
215 -7.0836 2.00000
216 -7.0480 2.00000
217 -7.0201 2.00000
218 -6.9850 2.00000
219 -6.9587 2.00000
220 -6.9232 2.00000
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225 -6.7043 2.00000
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228 -6.6614 2.00000
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230 -6.6047 2.00000
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239 -6.2227 2.00000
240 -6.1679 2.00000
241 -6.1505 2.00000
242 -6.1233 2.00000
243 -6.0986 2.00000
244 -6.0652 2.00000
245 -6.0394 2.00000
246 -6.0319 2.00000
247 -6.0105 2.00000
248 -6.0005 2.00000
249 -5.9585 2.00000
250 -5.9073 2.00000
251 -5.8836 2.00000
252 -5.8523 2.00000
253 -5.8266 2.00000
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255 -5.7744 2.00000
256 -5.7511 2.00000
257 -5.7400 2.00000
258 -5.7320 2.00000
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261 -5.6886 2.00000
262 -5.6574 2.00000
263 -5.6416 2.00000
264 -5.6219 2.00000
265 -5.6031 2.00000
266 -5.5777 2.00000
267 -5.5706 2.00000
268 -5.5426 2.00000
269 -5.5238 2.00000
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272 -5.4801 2.00000
273 -5.4544 2.00000
274 -5.4471 2.00000
275 -5.4366 2.00000
276 -5.4290 2.00000
277 -5.4074 2.00000
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279 -5.3850 2.00000
280 -5.3585 2.00000
281 -5.3457 2.00000
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283 -5.3008 2.00000
284 -5.2865 2.00000
285 -5.2795 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5181.76627 -8315.38407 -4970.26326 650.86342 -1762.63396 947.10555
Hartree 13025.76733 10472.81447 12496.94342 416.44544 -1770.10101 456.60827
E(xc) -4966.76758 -4968.43058 -4965.51185 1.46031 0.79464 1.38382
Local -22797.25014-17156.02272-22400.82070 -1033.36686 3587.36727 -1328.85486
n-local -577.78153 -581.36228 -541.86299 -12.24465 -4.02768 6.76384
augment 254.66414 256.66520 245.83796 0.62840 -2.50482 -5.07750
Kinetic 19036.92894 19120.83303 18898.06605 -20.32391 -48.86244 -104.84778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5682286 -161.2500591 -227.9744974 3.4621472 0.0320053 -26.9186506
in kB -62.4358815 -51.2177866 -72.4114411 1.0996803 0.0101658 -8.5501594
external PRESSURE = -62.0217030 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.231E+02 -.579E+02 -.646E+02 -.216E+02 0.623E+02 0.710E+02 -.148E+01 -.448E+01 -.638E+01 0.543E-03 0.222E-03 0.496E-03
0.804E+01 0.237E+02 -.406E+02 -.118E+02 -.270E+02 0.430E+02 0.379E+01 0.333E+01 -.237E+01 -.833E-03 0.156E-03 0.933E-03
-.338E+02 -.596E+02 -.104E+02 0.372E+02 0.639E+02 0.930E+01 -.342E+01 -.429E+01 0.112E+01 0.517E-03 -.380E-03 0.582E-03
-.222E+02 -.215E+01 0.909E+02 0.210E+02 0.477E+01 -.986E+02 0.117E+01 -.262E+01 0.776E+01 0.144E-03 -.505E-03 0.312E-03
0.222E+01 0.103E+03 0.411E+02 -.236E+01 -.110E+03 -.445E+02 0.144E+00 0.764E+01 0.340E+01 -.896E-04 -.802E-03 -.265E-03
-.291E+02 0.487E+02 0.640E+02 0.317E+02 -.528E+02 -.707E+02 -.259E+01 0.411E+01 0.673E+01 -.344E-04 -.367E-03 -.834E-03
-.575E+02 0.480E+02 0.108E+02 0.637E+02 -.524E+02 -.134E+02 -.623E+01 0.443E+01 0.262E+01 -.575E-04 0.333E-03 -.478E-03
0.371E+02 -.316E+02 0.121E+02 -.409E+02 0.357E+02 -.118E+02 0.388E+01 -.415E+01 -.392E+00 -.272E-03 -.860E-03 -.116E-02
-.207E+02 -.263E+01 0.602E+02 0.238E+02 0.352E+01 -.646E+02 -.310E+01 -.882E+00 0.448E+01 -.663E-03 -.410E-03 -.720E-03
0.187E+02 0.429E+02 0.103E+02 -.215E+02 -.478E+02 -.113E+02 0.281E+01 0.496E+01 0.105E+01 -.487E-03 -.150E-04 -.994E-03
-----------------------------------------------------------------------------------------------
-.178E+02 0.142E+02 0.247E+02 -.123E-11 0.554E-12 -.622E-12 0.179E+02 -.142E+02 -.246E+02 -.275E-02 0.742E-03 -.346E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68472 1.52170 17.07160 -0.005028 0.005381 -0.006890
4.51087 1.48878 6.59643 -0.009720 -0.025816 0.009053
16.87443 4.72291 0.69960 0.001716 -0.015759 -0.003537
5.33623 4.13526 5.06581 0.000976 0.034803 0.015002
1.69966 1.83687 9.00967 -0.007675 0.045634 0.013379
4.82042 1.82856 13.46289 0.019727 -0.002185 -0.002837
1.63895 4.69106 10.62429 0.005562 -0.030293 0.016570
4.62618 4.64711 12.00511 0.007337 0.031733 0.011956
0.30379 7.92632 17.02647 0.004346 0.011086 0.020772
4.34626 7.14360 6.16847 -0.001844 -0.027902 0.034054
1.16367 10.23790 2.25640 -0.009827 -0.012660 -0.004578
4.20844 9.49840 3.78439 -0.030532 0.014857 -0.004538
1.47874 6.46265 7.95169 -0.012599 0.018728 -0.000965
4.95592 6.87252 14.44269 0.008994 -0.039292 -0.029192
5.08436 10.01327 13.88503 0.000003 -0.001688 -0.011161
1.38316 13.25205 0.08369 -0.000931 0.025869 -0.000892
4.49229 13.79464 7.08981 0.000012 -0.015221 0.022563
1.69057 15.88701 2.23442 -0.000469 -0.023514 -0.013075
4.13501 15.99744 4.69153 -0.010789 0.033144 0.003657
1.47544 14.61292 8.01681 0.006260 -0.011934 0.032143
4.43331 13.06080 14.82023 -0.039753 0.006806 -0.033352
1.60903 16.20906 10.76508 -0.011937 -0.031228 -0.014982
4.64757 15.89693 12.41507 -0.007466 0.035559 -0.014352
6.90742 2.14307 15.70002 0.009327 0.026132 0.001013
9.98327 1.61005 6.54548 0.001144 -0.035974 0.015059
7.06043 5.24035 2.95937 -0.000843 0.005213 0.018656
9.74652 4.06945 4.29033 0.012164 0.030644 -0.012600
7.27070 1.47705 8.43554 -0.002593 0.055013 0.006014
9.88019 2.07211 14.62649 -0.016321 0.034822 -0.042283
7.52074 4.35935 10.00648 0.033735 -0.044138 0.063887
9.80788 4.40056 12.44523 -0.147358 0.253893 0.222451
7.22337 7.00049 0.34686 0.029824 0.008135 -0.029129
9.98552 7.36082 5.67814 -0.003448 -0.044381 0.003947
6.98732 9.88882 2.04185 0.007085 -0.069085 0.011474
9.74020 10.17953 3.91302 -0.000026 0.019923 -0.004708
7.64957 6.87439 7.91820 -0.006441 0.021433 0.014848
7.64182 11.20316 11.34650 0.003612 -0.023649 -0.019707
10.27223 11.40772 12.89295 -0.010680 -0.068493 -0.005094
7.18989 12.23309 16.63705 -0.052341 -0.028716 0.015897
10.24608 13.26223 6.62250 0.001093 -0.019265 0.020530
7.11936 15.97565 3.37330 -0.004992 -0.008407 0.037073
9.99222 15.99697 4.73935 0.000923 0.036417 0.011823
7.47278 13.66681 8.65301 0.002258 0.031319 0.008244
10.23047 13.82199 14.80924 0.050975 0.023605 -0.034369
7.35950 16.16466 10.64496 0.014696 -0.030497 0.002405
9.58673 16.53651 13.05660 -0.016111 0.083087 -0.013963
12.34133 1.19325 16.72151 0.022524 0.039292 -0.022195
15.96931 1.33349 7.53263 0.000571 0.010442 0.008081
14.06967 3.25636 1.49733 -0.018731 0.001986 -0.010914
15.38477 3.00441 4.66325 0.001796 0.008944 -0.014947
12.91584 1.82054 8.96782 -0.005390 0.041688 0.031282
15.45952 0.18967 15.57579 0.011519 0.023474 -0.020006
13.02837 3.89307 11.44253 -0.034718 0.034070 -0.012456
15.90122 5.04776 12.28017 -0.017446 0.020273 -0.016412
13.26461 8.06638 16.98574 -0.020137 -0.016930 -0.004009
16.99733 5.53111 5.59428 0.002015 -0.008221 0.027087
12.13562 10.55791 1.56497 0.016823 -0.051116 -0.003996
16.79776 10.32151 5.18976 -0.000970 0.018824 0.008071
15.29565 8.20594 14.41457 0.002537 -0.018650 0.001284
12.36245 12.16920 11.12798 0.008224 -0.006702 0.003006
14.92952 11.30188 12.97107 0.002506 -0.001288 0.021417
12.62970 13.61544 16.86443 0.022103 0.019704 0.013509
16.03730 13.09191 6.83360 0.012220 -0.031036 0.003303
11.95421 16.26453 2.05869 0.013054 -0.011028 0.011545
14.36033 13.42819 4.34369 0.010431 0.011145 0.003717
13.17776 13.27953 8.52297 0.008827 0.025358 0.008279
15.66335 13.32000 15.30945 -0.004076 -0.036506 -0.011533
13.64236 15.79849 10.71971 0.008865 -0.014293 -0.018230
16.18667 15.98282 12.77804 -0.008230 0.025378 0.000051
1.37089 0.57114 1.55547 0.004854 0.000734 -0.001957
0.90496 3.41531 0.02624 -0.008521 -0.003238 -0.005824
4.03791 5.44299 5.39194 -0.002188 0.018289 0.016061
3.22628 2.16223 7.87912 -0.007411 0.003193 -0.006826
5.82226 5.04648 10.59833 -0.002098 0.000522 -0.002349
17.05219 9.11833 1.27992 0.006945 0.000518 0.000358
2.78296 9.22092 2.52185 0.001925 0.005635 0.000909
2.83308 7.58312 7.28765 -0.005579 -0.005187 -0.021948
17.14574 8.41166 9.20093 0.010537 -0.018780 -0.004318
3.99553 11.59193 13.58727 0.007177 0.032013 0.004082
6.45147 10.15679 12.47024 0.010689 0.002012 0.000720
16.95313 8.54300 15.30200 -0.006944 0.007042 -0.002800
1.45259 12.03442 1.58442 0.004793 0.008354 0.006617
4.82134 14.84480 14.03796 0.004067 0.006856 0.008504
3.14853 15.36581 11.40763 0.000347 -0.009960 0.008811
3.04981 13.02248 16.27963 -0.000311 0.000864 -0.007962
10.48774 5.77322 4.73601 -0.002408 0.003353 0.000768
11.52824 4.98566 11.74375 0.041819 -0.015937 -0.054041
8.57126 2.95753 15.60455 -0.008618 -0.037403 0.000463
10.16062 11.47676 5.59710 -0.007252 0.008896 0.007678
5.82384 7.29376 7.41820 -0.002924 0.000173 0.004362
6.50872 6.78773 15.65567 -0.000581 0.008073 -0.000437
6.90005 12.28910 9.89592 -0.003700 0.004701 0.004524
8.82215 12.92244 15.58359 0.021578 -0.027565 -0.019688
15.85259 1.45370 5.62012 0.004052 -0.003581 0.007586
15.29731 2.55129 2.74654 -0.000293 0.003983 0.013319
14.67640 2.34225 8.43157 0.007754 0.008434 -0.009198
11.65977 2.03275 7.42960 0.001584 -0.003551 0.000542
12.71547 0.15293 9.91306 -0.006271 -0.005187 -0.000949
15.40848 6.37185 13.68920 0.006073 0.005660 -0.003318
13.58451 0.40888 15.55010 0.006842 0.014195 0.000932
11.76863 7.01155 7.71173 -0.019123 -0.015663 -0.004435
14.68923 9.43323 13.08618 -0.010936 0.018891 -0.004530
11.79450 11.93709 0.29332 -0.011729 0.005848 -0.002748
15.59765 14.28738 5.49025 -0.004812 -0.008828 -0.037338
12.64786 14.65126 1.31846 -0.006135 -0.007727 0.000513
16.40639 14.41891 13.86890 0.002562 -0.000834 0.006848
6.81419 4.18167 6.16399 -0.001893 0.005896 -0.001302
3.48268 2.15445 14.69758 0.006409 -0.034803 0.007760
3.44256 6.44039 15.43576 -0.003465 -0.022652 -0.013526
4.73006 9.84300 15.74935 0.005846 -0.034386 -0.003766
1.39288 15.83299 6.62042 -0.008225 0.009186 0.000611
7.10034 6.83540 3.87790 0.000597 -0.008143 -0.004308
7.65750 10.52374 15.89622 0.019943 0.006879 0.008767
7.42147 15.85318 1.59120 -0.007953 -0.024865 -0.018655
15.57728 16.74396 8.11571 -0.008354 0.002443 0.013440
13.08150 4.75446 1.87120 -0.009400 -0.025535 -0.017043
15.91438 16.04230 16.86973 0.006135 -0.015354 0.006397
13.35759 2.63354 12.77796 0.005972 -0.026975 -0.003282
0.56367 6.60204 4.25648 -0.013004 -0.001666 -0.008585
15.20208 9.40916 4.90471 -0.001027 0.024964 0.003908
11.05801 13.50032 10.81507 0.016600 0.022009 -0.015210
15.23997 13.02686 2.73826 0.007692 0.018469 0.016889
12.85665 15.30014 12.33949 0.002499 -0.029688 0.003384
4.42668 11.97542 6.77977 -0.000016 0.003547 0.023055
8.14569 8.22887 9.08332 -0.003173 0.008695 -0.016357
13.25936 17.03289 3.15246 -0.003544 -0.028898 0.002404
13.75995 3.78847 5.13450 0.013628 0.012004 -0.015793
11.41410 6.94245 15.37918 -0.003084 -0.000156 -0.010191
4.67438 2.63952 5.42338 -0.011536 -0.013187 -0.009336
5.78585 4.28242 3.45953 -0.006651 0.006362 0.012530
0.36414 1.72365 8.05065 -0.006668 0.014438 -0.000799
1.82076 0.54525 10.02983 -0.001374 -0.002637 0.004834
4.78101 3.04709 12.36332 0.000907 -0.015263 0.004246
1.53510 3.16845 9.99949 0.000565 -0.010505 -0.009094
4.98794 5.65053 13.27179 -0.017252 0.018448 0.015800
2.99280 4.83862 11.56470 -0.017659 -0.007963 0.001783
16.33581 1.43591 16.31676 -0.002220 -0.003546 -0.019984
16.82442 6.26515 0.11632 -0.006208 0.000524 0.002723
4.33007 8.28177 4.92597 0.006347 0.008079 -0.012416
5.63812 9.69861 3.00146 0.029264 0.000599 -0.022161
0.96632 5.37132 6.81177 -0.014257 0.015467 0.014697
1.87773 5.71348 9.34952 0.007329 0.000406 -0.011586
4.79959 8.32468 13.61127 -0.013871 0.051106 0.006601
0.09974 7.37373 8.21800 -0.009896 0.012342 0.000926
4.29432 14.67374 5.65706 -0.006464 0.009604 -0.016998
1.66328 14.75479 0.99221 0.003415 0.015432 0.005989
4.09321 0.15204 5.64788 0.012604 -0.000933 -0.003971
5.63321 16.07025 3.89179 0.030480 0.020023 -0.014772
3.02234 15.91875 3.42454 0.005608 0.008482 0.002292
3.10062 14.11640 7.99413 -0.002171 -0.017151 0.012163
0.24712 13.49442 7.73166 -0.007865 -0.010957 0.006952
1.13270 15.20898 9.51317 0.008006 -0.004132 -0.006454
4.58577 0.35621 12.77367 0.002548 -0.017244 0.001308
5.93778 15.75317 11.35225 -0.011018 -0.007740 0.017959
17.02620 13.20360 16.38112 -0.001730 -0.004821 0.003990
9.67297 2.90084 5.51245 -0.007088 -0.006623 0.003450
8.39775 4.30007 3.35354 0.008556 0.009862 0.008400
8.64806 1.36329 7.49659 0.008148 -0.000531 -0.002865
5.94388 1.25471 7.43119 -0.009439 0.001738 -0.003172
7.25412 0.32934 9.61221 -0.002109 -0.009629 0.006757
10.19187 2.89995 13.23769 0.009878 -0.076183 0.044299
7.22496 2.92571 9.18691 0.004417 -0.018757 -0.011224
9.18436 5.42039 13.47868 0.119314 -0.195041 -0.207777
8.75314 4.13643 11.07265 -0.048200 -0.012459 -0.056308
6.28770 1.83115 14.19913 -0.012488 -0.001953 0.006500
6.87916 5.68301 1.36363 -0.011856 0.007886 0.014565
9.84864 8.70464 4.70237 -0.002523 0.018456 -0.011862
7.03570 8.42549 1.19228 0.007974 0.026304 0.017316
10.92079 10.34470 2.72121 0.012286 0.007070 -0.012279
8.28921 10.10688 3.12052 -0.030847 0.002488 -0.026667
8.66694 6.99550 6.60278 0.007243 0.005045 -0.003170
7.88068 5.46167 8.78078 0.011741 0.008098 -0.025573
10.13994 10.08396 13.85480 0.000862 0.111680 0.056515
10.87189 12.66003 13.75949 -0.025394 0.027858 0.048756
11.34486 10.98478 11.68860 -0.021765 0.009374 0.047649
8.82194 11.90504 12.28452 0.013348 0.011708 0.000134
8.85391 6.92532 0.07393 -0.035858 0.046375 0.059004
6.87752 11.19861 1.11373 0.002895 0.038301 -0.059192
10.28684 14.62987 5.61027 0.007663 0.017426 -0.012588
10.20362 0.22143 5.57448 -0.008556 -0.003015 0.000056
10.69857 16.03741 3.22687 0.000670 0.010792 0.004531
8.31980 15.94001 4.40821 -0.022611 0.017124 -0.017919
8.84050 13.39390 7.62201 -0.007218 0.003223 0.010241
6.02870 14.04771 7.78010 -0.004091 0.002703 -0.008885
9.79680 15.12927 13.87781 0.007928 -0.061137 0.032124
7.83592 14.95174 9.62234 -0.017626 -0.009492 -0.001025
9.36136 0.56120 14.14765 0.008993 -0.035495 -0.016818
8.42072 16.39802 11.88522 0.000797 -0.005881 0.002218
5.80660 12.69848 15.66707 0.059527 -0.015779 0.040324
11.64900 0.18994 0.75814 -0.015519 -0.000352 0.002827
13.23762 2.28602 0.49809 0.006944 0.000939 -0.006776
16.61796 4.09468 4.88269 -0.019801 0.018120 0.017731
12.64284 3.06613 10.04423 0.017608 -0.024617 -0.021544
0.21279 5.13733 11.40247 0.008864 -0.011339 -0.006208
14.53133 4.75848 11.35547 0.020158 0.019845 -0.003186
11.18677 1.84116 15.73212 0.022850 -0.009238 0.006153
14.28908 7.45635 0.99669 -0.032534 0.014081 0.019283
12.46838 9.26026 0.56718 -0.002742 0.016330 0.021105
16.44705 11.69387 6.05756 -0.001051 0.002035 0.001120
0.42559 10.56835 3.74125 -0.008529 -0.010896 -0.001400
15.61564 6.15017 6.25174 0.008004 -0.026111 -0.022428
11.22799 7.81661 6.66688 0.005682 0.002421 -0.014402
15.28985 11.92351 14.47521 -0.010905 0.003739 0.004441
16.28313 11.58520 12.04675 0.012338 0.034167 -0.032356
13.67085 12.07661 12.17762 0.001040 0.018952 0.004723
14.13327 8.39393 15.62104 -0.004905 0.003425 0.005064
12.21099 6.87588 16.57356 0.018545 0.016412 0.043223
14.59207 12.96100 7.69450 0.007193 0.006150 0.008646
11.74748 13.35880 7.53531 0.011532 -0.001177 0.002765
12.97771 12.01308 9.58030 -0.006586 -0.003886 0.024595
13.53361 14.63175 9.46277 -0.000755 -0.007847 -0.000041
15.89087 17.11983 13.99749 0.000170 -0.014798 -0.012983
0.49231 16.26831 12.00278 -0.001422 -0.005365 -0.007750
15.16988 16.03471 11.43943 -0.002905 0.004108 -0.003429
14.21560 13.55983 16.18944 -0.005055 -0.007606 -0.001981
11.56888 14.22752 15.74349 -0.040136 -0.012490 -0.044813
16.92929 4.80849 2.17837 0.001425 -0.019605 0.002662
1.64735 1.01701 16.07034 -0.009665 0.011577 0.011012
3.94303 10.75200 4.52307 -0.000599 -0.015382 -0.022754
0.22092 8.02761 10.20869 0.004156 -0.022971 -0.002344
1.75988 7.67513 17.06303 0.003808 0.000102 0.013209
16.11384 8.79009 9.18886 0.001333 -0.008614 -0.012831
6.99587 0.84692 16.44767 -0.002002 -0.027501 0.021095
5.94418 3.00995 16.45767 0.005743 -0.012909 -0.017070
10.72436 3.43617 3.35269 -0.002470 0.019147 0.008097
8.36168 10.13781 10.60767 0.002529 0.021292 0.016079
7.05574 13.36108 0.45438 0.012349 -0.003438 -0.033976
10.80129 16.89333 12.30892 -0.002535 0.018566 -0.006073
15.38340 4.13020 0.48113 0.001170 0.003427 -0.002853
16.12681 3.83990 13.12379 0.001159 -0.021719 0.028714
0.61123 9.56675 6.04089 0.005596 -0.004792 0.015085
13.34958 10.76780 2.39695 -0.003567 -0.012323 -0.008631
12.16104 7.67948 8.49328 0.003918 -0.011833 -0.008481
12.59878 6.39153 7.33057 0.004328 0.003720 0.017346
13.17222 14.31008 4.15512 0.000398 0.002241 -0.008614
0.56222 15.54395 3.14127 -0.005474 -0.022423 0.003499
13.81326 12.17826 4.94358 -0.001921 -0.012331 0.021744
0.91651 1.02010 2.46115 0.000709 -0.017727 -0.003554
1.87265 3.64453 0.51294 -0.002687 -0.011604 -0.002738
3.26863 4.98001 6.03164 0.002344 -0.016062 0.007219
2.80928 3.02008 7.31291 0.009859 0.009467 -0.021278
6.00891 6.13018 10.72044 0.014204 -0.000525 -0.027999
16.24532 9.78355 0.92437 -0.002561 0.004453 -0.014092
2.42346 8.18214 2.64383 0.005493 -0.002342 0.023943
2.24932 8.31280 6.69381 0.008953 0.009148 -0.013287
2.92179 11.38649 13.75000 -0.000847 -0.003149 0.005784
5.82042 9.64569 11.70634 0.004421 0.011184 0.002923
0.60846 8.21693 14.61767 0.000923 0.010359 0.009974
0.85854 12.59563 2.32884 0.000371 -0.007462 -0.002978
5.89563 14.92307 14.29828 -0.007247 0.005017 0.003625
2.72246 14.49480 11.94104 0.009603 -0.011623 0.012537
3.10685 11.92278 16.42578 -0.015803 0.002754 0.016460
10.75624 6.11166 3.71431 -0.000914 0.027658 -0.002571
11.32316 5.51784 10.79734 0.002869 0.020338 -0.009852
8.47207 3.94311 15.10204 0.013313 0.020215 -0.034675
11.21095 11.13944 5.70464 0.003602 -0.001997 -0.002206
5.87605 8.39833 7.53177 -0.009753 0.003220 -0.022293
6.82754 5.73389 15.50935 0.008358 -0.005474 0.025561
6.43912 11.48660 9.28370 -0.000136 0.014926 0.010944
9.40285 11.98725 15.69505 -0.009645 -0.010424 0.017937
16.82302 1.10690 5.21843 -0.000321 0.007336 0.004214
15.22242 1.45716 2.67966 0.000987 -0.000946 0.026910
14.58385 3.36964 8.04204 0.006244 0.005198 -0.016207
12.34897 1.82861 6.58480 0.003564 0.011246 0.008672
11.97474 16.74885 9.34542 -0.005092 0.016446 0.007758
15.92519 5.87044 14.53406 0.004892 -0.020380 0.001737
13.37156 0.94540 14.60998 -0.001660 0.019955 -0.005581
13.59793 9.24652 13.08953 -0.000606 0.000624 0.001502
11.59188 11.40223 16.52138 -0.000980 0.024543 0.003997
15.16074 15.20239 5.91083 -0.002161 -0.003067 -0.015317
12.41185 13.89471 2.08752 -0.000358 -0.014542 0.006959
16.70153 13.59563 13.18967 0.002147 0.017952 0.008499
2.37723 1.04422 1.51564 -0.002367 0.000650 -0.006412
1.05402 3.68615 16.10347 -0.007015 0.026247 -0.000314
3.53155 5.63470 4.43035 0.005170 0.016716 0.002174
3.93265 2.63442 8.59234 0.009607 -0.009749 -0.008055
5.23662 4.96505 9.66154 -0.003399 0.016066 0.005626
16.57335 8.53804 2.08920 0.004597 -0.014919 0.009478
3.27645 9.22077 1.52962 0.000707 0.017887 -0.002091
3.21514 8.17025 8.14327 -0.002379 -0.018767 -0.008210
4.09057 11.94875 12.54852 0.001494 0.023932 -0.007977
7.17959 9.36051 12.72687 -0.005878 -0.006084 0.016046
17.04719 9.64336 15.38321 -0.005115 -0.002098 -0.024194
2.49773 12.22920 1.90416 -0.003666 -0.003275 0.002828
4.33023 15.51479 14.77472 -0.006235 -0.010144 -0.007171
3.59199 14.93000 10.49354 0.004880 0.010989 -0.000971
3.69664 13.40292 17.09938 -0.000393 -0.017376 -0.013336
11.46643 5.52932 5.19347 0.002005 -0.011434 0.004998
11.79765 5.77416 12.46988 0.004758 -0.010257 -0.010459
8.90970 3.13948 16.63853 0.000535 -0.020947 -0.006463
9.62365 10.87409 6.35431 -0.002151 -0.016681 0.005444
5.29349 6.99321 8.34616 0.001987 -0.016760 0.012273
7.29828 7.34129 15.11004 -0.001551 0.004488 -0.019164
6.03427 12.84559 10.31094 0.001612 -0.009655 -0.010669
8.29195 12.73762 14.62172 0.000722 0.015343 0.004928
15.12662 0.66704 5.33916 -0.001841 0.001522 0.010430
16.31465 2.78256 2.38450 -0.003174 0.001839 -0.001015
15.12477 2.48988 9.43487 0.008365 -0.014778 -0.001033
11.59925 3.14064 7.44163 -0.009683 -0.004500 -0.030719
12.11759 0.51035 10.77615 0.001826 -0.023451 -0.004583
14.36108 6.01131 13.78076 -0.005046 0.001664 0.002583
13.22054 16.53036 15.39456 -0.000498 0.005140 0.020512
15.03985 9.05332 12.10920 -0.000556 0.022599 -0.000874
10.81397 12.38082 0.56408 0.001179 -0.009286 -0.004000
16.47875 14.56974 4.89521 0.001418 0.016922 -0.009597
13.72134 14.84946 1.49557 0.006382 -0.000134 -0.002727
0.21536 14.73481 14.32728 -0.004924 -0.012860 -0.004823
6.49533 4.21329 7.21160 0.001342 -0.017358 0.000495
7.38531 3.25693 6.02531 0.000868 0.000488 0.017493
7.49792 5.01931 5.99919 -0.004356 -0.002084 -0.009931
3.58014 3.16623 15.11793 0.004174 -0.009198 -0.021925
2.49337 2.06082 14.22737 0.001489 0.010936 0.006438
3.53729 1.43628 15.52556 -0.001982 -0.006195 0.010023
3.34876 7.08945 16.31324 0.000151 -0.007699 -0.010130
2.51673 6.48805 14.84390 0.001925 0.014662 -0.001110
3.56762 5.40738 15.79694 -0.008089 -0.003113 0.022017
5.16992 8.95192 16.20981 0.001549 -0.006550 0.018439
4.92467 10.70183 16.39362 0.002172 -0.013300 -0.022794
3.63547 9.67600 15.70625 0.004526 0.002255 0.005274
0.39353 16.23134 6.43592 0.000547 0.007443 -0.011888
2.07449 16.67316 6.79135 0.001684 0.000905 -0.017490
1.70436 15.30828 5.70397 0.000862 0.016054 0.009261
6.23538 7.43195 3.57336 0.002382 -0.004063 -0.011293
7.08684 6.74888 4.96643 0.000551 -0.021416 -0.007535
7.99066 7.41489 3.59912 -0.003003 -0.002608 -0.010142
6.97306 9.72598 16.17308 -0.000760 -0.001881 0.016193
7.77742 10.54472 14.80580 -0.000636 0.018910 0.003892
8.63939 10.23736 16.30631 -0.012684 -0.002754 -0.001213
7.23974 14.79584 1.24811 0.003895 0.020002 0.021213
6.72979 16.50191 1.03515 0.003262 0.006245 -0.005578
8.46162 16.11871 1.36270 0.001080 0.003752 -0.004338
16.19113 15.93660 7.71892 0.002619 0.006463 0.011090
15.68657 16.71609 9.20994 0.001512 -0.026855 0.000868
14.52732 16.51699 7.87989 0.002711 0.002289 0.003670
12.24491 4.41630 2.50564 -0.001634 -0.009694 0.006524
13.64042 5.53873 2.39583 0.004814 -0.015265 -0.015035
12.65334 5.17886 0.95005 0.001029 0.014875 -0.001114
16.97477 15.76815 16.83240 -0.000003 -0.003195 0.009529
15.30402 15.14029 16.89118 0.000423 -0.005296 0.015216
15.75000 16.50925 0.68493 0.002256 -0.021364 -0.001771
14.28144 2.06924 12.58316 -0.000641 0.000115 0.013322
13.45530 3.12658 13.75763 0.000317 -0.016825 -0.007368
12.50410 1.94516 12.82984 0.002186 -0.006104 0.016938
0.94032 7.54985 4.66551 0.003027 -0.002819 -0.017486
1.39475 6.08940 3.75118 0.004002 0.012282 0.006229
16.94619 6.83220 3.50480 0.003418 0.015251 -0.008254
14.58014 9.92098 4.15574 0.005241 0.011826 -0.004525
15.37162 8.38097 4.55698 0.002636 0.007231 0.019395
14.62122 9.35518 5.83769 -0.001680 -0.017044 0.002034
11.36294 14.40474 10.28925 -0.005219 0.009214 -0.013079
10.39771 12.94248 10.12880 -0.002014 0.020040 0.009609
10.44924 13.78767 11.67479 0.001277 -0.010321 -0.012279
15.69956 13.92552 2.30137 -0.001274 0.002464 -0.017821
16.04789 12.31773 2.96506 -0.003653 -0.001642 0.010854
14.59752 12.55794 1.98408 -0.002404 0.013456 0.011674
13.41702 14.44755 12.74778 -0.003833 -0.006724 0.019669
13.03185 16.15969 13.00593 0.001807 -0.007555 -0.014851
11.80056 15.06295 12.38154 -0.003401 0.000392 0.001885
3.47438 11.67134 6.32815 0.002674 0.011935 0.002982
5.24653 11.61794 6.14353 0.000916 0.017904 0.004962
4.50627 11.47829 7.75929 -0.000074 -0.024532 0.000870
9.17639 8.08435 9.43929 -0.002274 -0.007493 0.005021
8.09419 9.21563 8.60213 -0.000612 0.004851 -0.010935
7.49539 8.25000 9.96896 -0.000347 -0.017850 -0.000177
13.36020 16.45300 4.07936 0.002054 -0.009669 0.000928
14.23759 17.03225 2.65431 -0.002320 0.009565 -0.004740
12.98419 0.91226 3.38169 -0.000068 -0.005897 -0.021390
13.68419 3.96657 6.21335 0.002339 -0.022341 -0.006428
13.68384 4.76999 4.64622 -0.005950 0.000130 -0.011200
12.90240 3.17843 4.81367 -0.003421 0.008293 0.014063
15.82418 6.70349 7.03830 0.009578 -0.001546 0.004145
11.00862 6.35318 8.16726 0.011764 -0.008432 0.020678
0.67749 9.24793 8.97350 0.003290 -0.003477 -0.023132
16.11939 11.89084 11.13899 0.010440 -0.006295 0.025495
10.12505 9.21145 13.43278 0.000993 -0.092847 -0.044030
9.13111 6.47842 16.43168 0.007382 -0.026756 -0.041621
15.03156 6.92332 0.65449 0.023495 -0.020297 -0.010164
10.67230 7.75162 15.45699 -0.004573 -0.000513 -0.019607
12.04876 7.12278 14.49526 -0.004282 0.015516 -0.003042
10.89242 5.98775 15.22185 0.004195 0.007847 0.024281
-----------------------------------------------------------------------------------
total drift: 0.061839 -0.030512 0.067895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3827575670 eV
energy without entropy= -2279.4061811770 energy(sigma->0) = -2279.39056544
d Force = 0.5337367E-01[ 0.385E-04, 0.107E+00] d Energy = 0.5335647E-01 0.172E-04
d Force =-0.1625337E+00[-0.338E+00, 0.125E-01] d Ewald =-0.1625048E+00-0.289E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1265119E-01 (-0.2482267E+00)
number of electron 1204.0000351 magnetization
augmentation part 54.0298236 magnetization
free energy = -0.227937011350E+04 energy without entropy= -0.227939463661E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5947216E-02 (-0.9135405E-02)
number of electron 1204.0000351 magnetization
augmentation part 54.0287168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
1.0195
free energy = -0.227937606072E+04 energy without entropy= -0.227940034917E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1747373E-02 (-0.3722188E-03)
number of electron 1204.0000351 magnetization
augmentation part 54.0297641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
1.0001 1.8757
free energy = -0.227937431334E+04 energy without entropy= -0.227939903138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.5911538E-03 (-0.3712512E-03)
number of electron 1204.0000351 magnetization
augmentation part 54.0292726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
1.9055 0.8572 0.8572
free energy = -0.227937372219E+04 energy without entropy= -0.227939950924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1215666E-03 (-0.9063210E-04)
number of electron 1204.0000351 magnetization
augmentation part 54.0293355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.0674 0.9539 0.9539 0.6940
free energy = -0.227937360062E+04 energy without entropy= -0.227939983107E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1409818E-03 (-0.3261727E-04)
number of electron 1204.0000351 magnetization
augmentation part 54.0293768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
2.3282 1.0050 1.0050 0.8122 0.8122
free energy = -0.227937345964E+04 energy without entropy= -0.227940041351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1790369E-03 (-0.1264139E-04)
number of electron 1204.0000351 magnetization
augmentation part 54.0291768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0076
2.3268 0.9995 0.9995 0.8200 0.8200 0.0801
free energy = -0.227937328060E+04 energy without entropy= -0.227940143942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2592608E-03 (-0.3532007E-04)
number of electron 1204.0000351 magnetization
augmentation part 54.0293993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2481
1.7688 2.2664 0.9217 0.9217 1.1216 1.1216 0.6153
free energy = -0.227937353986E+04 energy without entropy= -0.227939980802E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2585944E-03 (-0.6118950E-04)
number of electron 1204.0000351 magnetization
augmentation part 54.0292829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
2.2755 1.3502 1.1192 1.1192 0.9229 0.9229 0.6256 0.2545
free energy = -0.227937379846E+04 energy without entropy= -0.227939864337E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1057174E-03 (-0.2429840E-04)
number of electron 1204.0000351 magnetization
augmentation part 54.0292828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9820
2.2715 1.3128 1.1209 1.1209 0.9222 0.9222 0.6137 0.4002 0.1535
free energy = -0.227937390418E+04 energy without entropy= -0.227939849208E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3784226E-06 (-0.1861518E-05)
number of electron 1204.0000351 magnetization
augmentation part 54.0292828 magnetization
free energy = -0.227937390456E+04 energy without entropy= -0.227939849787E+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 -89.5020 2 -89.9870 3 -90.3092 4 -88.6597 5 -89.6383
6 -88.9015 7 -90.0138 8 -89.2668 9 -89.2522 10 -88.8270
11 -89.0603 12 -88.8601 13 -89.3969 14 -88.7460 15 -88.5719
16 -89.8763 17 -89.8961 18 -90.1381 19 -91.0036 20 -89.6167
21 -88.6451 22 -89.4737 23 -89.0011 24 -88.1928 25 -90.1302
26 -89.0437 27 -89.2909 28 -90.0544 29 -89.0994 30 -89.1631
31 -87.6319 32 -89.1589 33 -89.3289 34 -89.1708 35 -90.0101
36 -88.8321 37 -88.5292 38 -89.2836 39 -87.9468 40 -90.6512
41 -91.3620 42 -90.9522 43 -90.1135 44 -88.9698 45 -89.8604
46 -89.1858 47 -90.1206 48 -88.5503 49 -90.5035 50 -89.1549
51 -88.8843 52 -89.3271 53 -88.5662 54 -89.3744 55 -89.4829
56 -89.2832 57 -89.2392 58 -88.9906 59 -89.0387 60 -89.3851
61 -89.4737 62 -89.4899 63 -89.7360 64 -89.7828 65 -88.0750
66 -90.4314 67 -90.2100 68 -89.3033 69 -89.8212 70 -54.0348
71 -54.2657 72 -52.8461 73 -53.4265 74 -52.8541 75 -53.3346
76 -53.0844 77 -53.0610 78 -54.7483 79 -52.7236 80 -52.9494
81 -53.3620 82 -53.2222 83 -52.8817 84 -52.8343 85 -53.0919
86 -53.2158 87 -52.2381 88 -52.4871 89 -53.6709 90 -53.0813
91 -52.8198 92 -53.3587 93 -51.8795 94 -53.3731 95 -54.2101
96 -52.8710 97 -53.4206 98 -53.0935 99 -53.3757 100 -53.2795
101 -54.3944 102 -53.1323 103 -53.0828 104 -53.1449 105 -53.3855
106 -53.3319 107 -52.5612 108 -52.8852 109 -52.7253 110 -52.5194
111 -53.1227 112 -52.4248 113 -51.5759 114 -54.5213 115 -52.8285
116 -53.7483 117 -53.1657 118 -52.6410 119 -53.3455 120 -52.8833
121 -52.7823 122 -53.1626 123 -52.6443 124 -53.1159 125 -52.6356
126 -53.6123 127 -53.3981 128 -54.0892 129 -75.2847 130 -75.0343
131 -75.3038 132 -75.4031 133 -75.0462 134 -75.3997 135 -74.9502
136 -75.2318 137 -75.7113 138 -76.5062 139 -75.1612 140 -74.9382
141 -75.5764 142 -75.5248 143 -74.6216 144 -75.6814 145 -75.9428
146 -75.6563 147 -75.9922 148 -77.2731 149 -76.0794 150 -75.5355
151 -75.5371 152 -75.3549 153 -75.1392 154 -75.2052 155 -75.5432
156 -75.5277 157 -75.2866 158 -75.6334 159 -75.5712 160 -75.3948
161 -74.3508 162 -75.1771 163 -71.5565 164 -74.4080 165 -74.9960
166 -74.9821 167 -75.3173 168 -74.8631 169 -75.4017 170 -75.0233
171 -75.2462 172 -74.8656 173 -75.2438 174 -74.9359 175 -75.1492
176 -75.1231 177 -74.6923 178 -73.5053 179 -76.0403 180 -76.0278
181 -76.1066 182 -77.2529 183 -75.6423 184 -75.5249 185 -75.1479
186 -75.4264 187 -75.0977 188 -75.3812 189 -74.1586 190 -75.8183
191 -76.5170 192 -75.7364 193 -74.9101 194 -75.4987 195 -75.0269
196 -75.3971 197 -75.4667 198 -75.4436 199 -75.5284 200 -75.3624
201 -75.2879 202 -75.1247 203 -75.5009 204 -75.4020 205 -75.4274
206 -75.3603 207 -75.1943 208 -75.6363 209 -75.5938 210 -75.3773
211 -75.4411 212 -75.5298 213 -75.3648 214 -75.3301 215 -75.5410
216 -75.1569 217 -36.7812 218 -35.8321 219 -35.1701 220 -36.9567
221 -35.7605 222 -37.0617 223 -35.1379 224 -35.0655 225 -35.4653
226 -34.9231 227 -33.9549 228 -35.2801 229 -37.6410 230 -35.2173
231 -35.4233 232 -35.4223 233 -36.6777 234 -36.6617 235 -35.6046
236 -35.9976 237 -35.4043 238 -37.6695 239 -37.9975 240 -36.9184
241 -37.1672 242 -36.7164 243 -37.0788 244 -37.0143 245 -37.0124
246 -36.5707 247 -36.8035 248 -37.2278 249 -37.0972 250 -36.5598
251 -36.8763 252 -36.9054 253 -37.0896 254 -36.1733 255 -36.1222
256 -36.8628 257 -37.0011 258 -36.4713 259 -37.1387 260 -36.0822
261 -37.3448 262 -38.0799 263 -36.8568 264 -37.2527 265 -36.9931
266 -37.0991 267 -37.1486 268 -37.0124 269 -36.8592 270 -37.2206
271 -37.2901 272 -36.9648 273 -37.7369 274 -37.9473 275 -36.9640
276 -37.1952 277 -36.8260 278 -37.2175 279 -36.9550 280 -37.0540
281 -36.4834 282 -36.6000 283 -37.2420 284 -37.0840 285 -36.7482
286 -36.8182 287 -36.8313 288 -37.1192 289 -36.1694 290 -36.6255
291 -36.8675 292 -36.9911 293 -36.3679 294 -37.0623 295 -36.1126
296 -37.4068 297 -38.2338 298 -36.9129 299 -37.1153 300 -36.9288
301 -37.1200 302 -37.2761 303 -37.0214 304 -37.0061 305 -37.1692
306 -37.4172 307 -37.1671 308 -36.5646 309 -36.5456 310 -36.6498
311 -36.7898 312 -36.7248 313 -36.7895 314 -36.6113 315 -36.6151
316 -36.6529 317 -36.3081 318 -36.1907 319 -36.5000 320 -37.0491
321 -36.9611 322 -37.1447 323 -36.3357 324 -36.4435 325 -36.4127
326 -35.5201 327 -35.5095 328 -35.5032 329 -37.6912 330 -38.0463
331 -38.0177 332 -36.8625 333 -36.7144 334 -36.8328 335 -37.5702
336 -37.4521 337 -37.1787 338 -37.1273 339 -37.1204 340 -37.3041
341 -36.4972 342 -36.5905 343 -36.4492 344 -37.1675 345 -37.2179
346 -37.2411 347 -36.6498 348 -36.6881 349 -36.6372 350 -36.6762
351 -36.6040 352 -36.5449 353 -36.9937 354 -36.9430 355 -36.9296
356 -36.5239 357 -36.6422 358 -36.4815 359 -36.8447 360 -36.8644
361 -36.9871 362 -36.4303 363 -36.5118 364 -36.5045 365 -37.3890
366 -37.6057 367 -37.5402 368 -37.1481 369 -37.2002 370 -37.3314
371 -39.2271 372 -36.7059 373 -36.9907 374 -39.7467 375 -39.5130
376 -38.9498 377 -39.7279 378 -36.3602 379 -36.5071 380 -36.2276
E-fermi : 0.7357 XC(G=0): -7.1987 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6456 2.00000
2 -21.2078 2.00000
3 -20.6635 2.00000
4 -20.5294 2.00000
5 -20.5041 2.00000
6 -20.4018 2.00000
7 -20.3375 2.00000
8 -20.2647 2.00000
9 -20.2400 2.00000
10 -20.2155 2.00000
11 -20.1935 2.00000
12 -20.1648 2.00000
13 -20.1430 2.00000
14 -20.1135 2.00000
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762 6.8424 0.00000
763 6.8538 0.00000
764 6.8660 0.00000
765 6.8766 0.00000
766 6.8784 0.00000
767 6.9028 0.00000
768 6.9064 0.00000
769 6.9392 0.00000
770 6.9487 0.00000
771 6.9650 0.00000
772 6.9723 0.00000
773 6.9806 0.00000
774 6.9919 0.00000
775 7.0172 0.00000
776 7.0228 0.00000
777 7.0398 0.00000
778 7.0513 0.00000
779 7.0678 0.00000
780 7.0920 0.00000
781 7.0964 0.00000
782 7.1118 0.00000
783 7.1189 0.00000
784 7.1412 0.00000
785 7.1446 0.00000
786 7.1519 0.00000
787 7.1612 0.00000
788 7.1960 0.00000
789 7.1976 0.00000
790 7.2056 0.00000
791 7.2161 0.00000
792 7.2325 0.00000
793 7.2433 0.00000
794 7.2501 0.00000
795 7.2669 0.00000
796 7.2805 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.685 0.002 0.011 -0.014 0.004 0.021 -0.027
26.685 37.241 0.003 0.016 -0.020 0.006 0.029 -0.037
0.002 0.003 4.273 0.000 0.002 7.969 0.001 0.003
0.011 0.016 0.000 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.021 0.029 0.001 7.969 0.001 0.002 14.871 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.465 -3.315 0.130 -0.985 -1.027 -0.053 0.387 0.442
-3.315 1.617 -0.113 0.559 0.838 0.040 -0.209 -0.325
0.130 -0.113 3.292 0.103 -0.267 -0.840 -0.022 0.059
-0.985 0.559 0.103 3.632 0.603 -0.021 -0.939 -0.296
-1.027 0.838 -0.267 0.603 4.388 0.059 -0.292 -1.322
-0.053 0.040 -0.840 -0.021 0.059 0.224 0.003 -0.012
0.387 -0.209 -0.022 -0.939 -0.292 0.003 0.258 0.123
0.442 -0.325 0.059 -0.296 -1.322 -0.012 0.123 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5179.15413 -8314.05305 -4968.45035 650.74266 -1721.06786 946.22177
Hartree 13028.57967 10472.86249 12499.76721 416.99350 -1769.91158 456.76037
E(xc) -4966.87573 -4968.53558 -4965.61924 1.47197 0.63793 1.39564
Local -22802.66485-17157.51503-22405.75390 -1033.79372 3550.79477 -1328.27125
n-local -577.45567 -581.07039 -541.60546 -12.44694 -0.66071 6.53046
augment 254.64948 256.66025 245.84210 0.61922 -2.77942 -5.07688
Kinetic 19037.29289 19121.22874 18898.71524 -20.47325 -50.53573 -104.89745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.9914593 -160.7856758 -227.4675115 3.1134526 6.4773958 -27.3373455
in kB -62.2526825 -51.0702847 -72.2504074 0.9889246 2.0574124 -8.6831492
external PRESSURE = -61.8577915 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.181E+02 0.153E+02 0.276E+02 0.632E-12 -.122E-11 0.242E-12 0.181E+02 -.154E+02 -.274E+02 0.133E+00 0.561E-01 -.538E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68457 1.52192 17.07099 -0.018064 0.002667 0.021269
4.50988 1.48619 6.59720 0.027807 0.085204 -0.033978
16.87471 4.72117 0.69954 -0.012578 0.061549 -0.008965
5.33610 4.13738 5.06670 -0.007432 -0.041890 0.008149
1.69905 1.84047 9.01011 0.007567 -0.124994 0.005535
4.82101 1.82652 13.46340 0.001789 0.086877 -0.039620
1.63891 4.68826 10.62560 0.008452 0.093872 -0.059580
4.62636 4.64958 12.00654 -0.009576 -0.085243 -0.059143
0.30396 7.92713 17.02810 0.007231 -0.005106 -0.026297
4.34601 7.14155 6.17041 0.005279 0.063860 -0.027469
1.16295 10.23717 2.25627 0.012562 0.011498 -0.009405
4.20687 9.50017 3.78358 0.045390 -0.067855 -0.004152
1.47722 6.46348 7.95025 0.048334 0.020884 0.094999
4.95631 6.87000 14.44106 -0.025135 0.105037 0.015938
5.08451 10.01343 13.88458 0.006877 0.028367 0.015560
1.38327 13.25370 0.08350 -0.005784 -0.011517 0.001349
4.49224 13.79339 7.09142 -0.001443 0.051279 -0.043277
1.69078 15.88524 2.23319 -0.014475 0.038195 0.056220
4.13466 16.00070 4.69150 0.016388 -0.118615 -0.016675
1.47547 14.61185 8.01959 0.017548 0.013077 -0.103903
4.43208 13.06083 14.81888 0.051013 0.005847 0.035990
1.60809 16.20627 10.76399 0.028711 0.076916 0.025610
4.64706 15.89898 12.41434 -0.001671 -0.043506 0.009522
6.90713 2.14450 15.69976 0.017126 -0.063838 0.037432
9.98370 1.60724 6.54614 -0.010163 0.062645 -0.005925
7.06066 5.24130 2.96103 -0.022248 -0.052015 -0.035902
9.74756 4.07146 4.28925 -0.021948 -0.037454 0.051052
7.27057 1.48091 8.43513 -0.003632 -0.150354 0.031446
9.87880 2.07169 14.62625 0.044727 0.017314 -0.046743
7.52101 4.35620 10.00866 0.008105 0.077409 -0.036940
9.80283 4.40903 12.45186 0.315054 -0.503405 -0.469873
7.22449 7.00237 0.34565 -0.048026 -0.045055 0.035338
9.98610 7.35798 5.67852 -0.049298 0.069255 -0.041211
6.98788 9.88485 2.04235 -0.013881 0.180763 -0.102752
9.73979 10.18121 3.91211 0.001556 -0.028032 0.004447
7.64929 6.87688 7.91878 -0.003224 -0.093141 -0.006814
7.64291 11.20211 11.34588 -0.042711 0.027207 0.007522
10.27251 11.40728 12.89319 -0.055603 0.002627 0.033862
7.18979 12.23288 16.63766 -0.029873 -0.035308 0.025655
10.24618 13.26083 6.62388 -0.002195 0.048237 -0.026193
7.11913 15.97531 3.37435 0.019123 -0.009139 -0.046575
9.99190 16.00027 4.73968 -0.000910 -0.108678 -0.010677
7.47329 13.66932 8.65379 -0.033901 -0.077301 -0.042952
10.23227 13.82048 14.80812 -0.057684 0.056965 0.002510
7.36081 16.16155 10.64523 -0.058669 0.104907 0.002062
9.58556 16.54131 13.05639 0.049525 -0.182290 -0.006348
12.34364 1.19524 16.72043 -0.065374 -0.030309 0.029444
15.96927 1.33450 7.53307 0.002869 -0.033446 -0.000767
14.06817 3.25625 1.49620 0.049435 0.002176 0.041903
15.38477 3.00538 4.66221 0.011388 -0.036733 0.018647
12.91559 1.82313 8.96959 0.013936 -0.069261 -0.044975
15.46030 0.19156 15.57442 -0.011282 -0.066399 0.024851
13.02701 3.89428 11.44056 0.020998 -0.024596 0.071886
15.90037 5.04931 12.27916 0.025960 -0.049852 0.036283
13.26237 8.06655 16.98578 0.114839 0.005032 0.026183
16.99651 5.52977 5.59582 0.074947 0.063338 -0.024717
12.13682 10.55475 1.56442 -0.032126 0.078200 0.024591
16.79710 10.32326 5.19072 0.048510 -0.056725 -0.032358
15.29578 8.20489 14.41494 0.001133 0.015863 -0.023237
12.36303 12.16904 11.12813 -0.039917 -0.005372 0.035473
14.92997 11.30219 12.97289 -0.008363 0.007680 -0.078808
12.63079 13.61658 16.86542 -0.063824 0.006134 -0.069875
16.03844 13.08931 6.83400 -0.044419 0.089133 -0.026029
11.95527 16.26318 2.05993 -0.043054 0.037623 -0.046676
14.36124 13.42893 4.34370 -0.041514 -0.016919 0.012662
13.17866 13.28189 8.52294 -0.027975 -0.092060 0.046785
15.66262 13.31745 15.30875 0.029051 0.056131 0.025336
13.64299 15.79725 10.71825 -0.015568 0.021789 0.045411
16.18604 15.98468 12.77855 0.019079 -0.051100 -0.045271
1.37085 0.57150 1.55599 0.016565 -0.030045 -0.054320
0.90434 3.41525 0.02655 0.010797 -0.006510 -0.051568
4.03853 5.44429 5.39294 -0.064060 -0.020566 -0.000982
3.22662 2.16200 7.87956 -0.062544 0.038208 -0.054702
5.82250 5.04670 10.59811 -0.013529 -0.010742 0.018900
17.05340 9.11837 1.27930 -0.077822 -0.001367 0.052423
2.78318 9.22135 2.52204 -0.020784 -0.014588 -0.016374
2.83372 7.58276 7.28746 -0.071965 0.005066 -0.069289
17.14608 8.41014 9.19957 0.009267 0.053841 0.083933
3.99590 11.59355 13.58808 -0.013604 0.017652 -0.054402
6.45130 10.15673 12.46972 0.055409 0.008614 0.031034
16.95286 8.54332 15.30143 -0.010920 -0.005549 0.036881
1.45248 12.03517 1.58544 0.023282 -0.025278 -0.054419
4.82114 14.84571 14.03889 0.015442 -0.029142 -0.058288
3.14935 15.36572 11.40715 -0.065997 -0.032429 0.061687
3.04989 13.02302 16.27946 -0.025349 -0.035608 -0.027775
10.48708 5.77336 4.73667 0.053102 0.004389 -0.053576
11.52990 4.98551 11.74284 -0.064426 0.004988 -0.078151
8.57147 2.95527 15.60465 -0.034056 0.101531 -0.056190
10.16061 11.47764 5.59701 -0.023051 -0.031940 0.052531
5.82390 7.29402 7.41816 -0.018891 -0.020854 0.036615
6.50859 6.78745 15.65578 0.030023 0.033120 -0.032398
6.89918 12.28884 9.89588 0.064322 0.040217 0.017512
8.82190 12.92128 15.58349 0.052583 0.003527 -0.000631
15.85281 1.45280 5.62054 -0.006500 0.060163 0.003026
15.29728 2.55123 2.74754 -0.007360 0.024353 -0.024236
14.67710 2.34194 8.43143 -0.025944 0.064350 -0.018429
11.65993 2.03249 7.42948 -0.007795 0.004616 0.023703
12.71448 0.15250 9.91308 0.060542 0.022144 -0.008335
15.40854 6.37243 13.68844 0.015518 -0.032143 0.049502
13.58462 0.40914 15.55102 0.028197 0.052614 -0.078473
11.76893 7.01103 7.71229 -0.079247 -0.007595 -0.061197
14.68877 9.43402 13.08516 -0.004574 0.006405 0.062441
11.79358 11.93705 0.29255 0.050180 0.020031 0.070987
15.59663 14.28786 5.48806 0.060277 -0.066444 0.023999
12.64773 14.65176 1.31771 -0.000512 -0.061536 0.070288
16.40698 14.41824 13.86878 -0.049358 0.052300 0.037981
6.81401 4.18155 6.16397 0.006561 0.024010 0.005699
3.48317 2.15401 14.69716 0.002002 -0.094949 0.042838
3.44229 6.44037 15.43575 0.020953 -0.082805 -0.048136
4.73024 9.84234 15.74940 0.007100 -0.077871 -0.027900
1.39293 15.83372 6.61939 -0.034015 -0.023929 0.100466
7.10037 6.83399 3.87726 -0.000173 0.072183 0.026593
7.65764 10.52518 15.89688 -0.014051 -0.062017 -0.013582
7.42133 15.85143 1.59101 -0.007774 0.083562 -0.006770
15.57706 16.74345 8.11620 -0.006397 0.050825 0.015689
13.08202 4.75323 1.87103 -0.079112 0.001622 -0.052712
15.91468 16.04149 16.87113 -0.004844 0.009704 -0.092129
13.35808 2.63223 12.77894 -0.037188 0.021277 -0.098028
0.56401 6.60259 4.25581 -0.071108 -0.049138 0.025860
15.20271 9.40965 4.90517 -0.044463 0.061143 -0.011587
11.05807 13.50061 10.81460 0.063057 0.050177 -0.016479
15.23939 13.02725 2.73919 0.069177 0.039906 -0.006824
12.85653 15.29981 12.34020 0.018521 -0.082722 -0.052303
4.42675 11.97616 6.77993 -0.003205 -0.049381 0.073862
8.14529 8.22790 9.08242 0.021523 0.105919 0.018745
13.25873 17.03225 3.15159 0.041203 -0.052079 0.065552
13.76060 3.78801 5.13423 0.001157 0.067271 -0.041768
11.41389 6.94264 15.37918 0.040170 0.010154 0.013915
4.67398 2.63959 5.42227 -0.015674 -0.037663 0.039500
5.78529 4.28257 3.46023 0.011799 0.026462 0.010045
0.36380 1.72436 8.05067 0.006806 0.028660 0.006459
1.82079 0.54498 10.03036 -0.012920 0.020233 -0.026737
4.78108 3.04713 12.36275 0.002659 -0.004411 0.035290
1.53523 3.16800 9.99896 -0.008877 0.021062 0.025653
4.98703 5.65105 13.27213 0.001416 0.017786 0.013177
2.99198 4.83818 11.56475 0.019914 -0.007681 0.028139
16.33548 1.43551 16.31558 0.022661 0.029076 -0.009547
16.82406 6.26594 0.11616 -0.005410 -0.052840 0.025605
4.33048 8.28190 4.92556 -0.000703 -0.003646 0.005599
5.63921 9.69843 3.00067 -0.040588 -0.007149 0.013250
0.96622 5.37272 6.81357 -0.048947 -0.031233 -0.046686
1.87840 5.71361 9.34895 -0.014298 -0.030654 0.013446
4.79883 8.32783 13.61145 -0.011543 -0.082671 0.021332
0.09924 7.37490 8.21868 -0.003596 -0.048763 -0.061126
4.29398 14.67371 5.65648 -0.006738 0.031216 -0.007498
1.66341 14.75598 0.99291 0.007177 -0.028421 -0.040074
4.09395 0.15163 5.64747 0.003261 0.045988 0.030144
5.63435 16.07128 3.89128 -0.055751 0.028354 0.022736
3.02258 15.91915 3.42473 -0.001202 0.015489 -0.008194
3.10079 14.11546 7.99458 -0.024082 -0.014224 0.031459
0.24669 13.49395 7.73194 0.007631 -0.013614 0.021226
1.13338 15.20910 9.51287 -0.021601 -0.031837 0.004909
4.58604 0.35601 12.77395 -0.000381 0.001266 -0.000737
5.93701 15.75284 11.35326 0.040818 -0.006483 -0.012960
17.02611 13.20334 16.38136 -0.004755 -0.007664 -0.000652
9.67244 2.90062 5.51268 0.010542 -0.006122 -0.009552
8.39815 4.30057 3.35394 0.001055 0.018643 0.002406
8.64805 1.36329 7.49683 0.009244 0.000088 -0.004501
5.94379 1.25484 7.43137 -0.017382 0.006693 -0.007927
7.25396 0.32902 9.61261 0.004272 0.002394 -0.015227
10.19224 2.89828 13.23857 -0.019438 0.011375 0.015257
7.22541 2.92487 9.18654 -0.003074 0.058911 0.026133
9.18881 5.41297 13.47045 -0.270142 0.440690 0.425722
8.75191 4.13624 11.07179 0.007538 -0.007112 0.030526
6.28751 1.83129 14.19991 -0.003835 -0.006059 -0.008662
6.87838 5.68303 1.36446 0.005088 0.049129 -0.014547
9.84856 8.70549 4.70188 -0.001749 -0.020473 0.009111
7.03617 8.42604 1.19290 0.013441 -0.030571 -0.017912
10.92130 10.34501 2.72084 0.001614 0.001419 -0.006568
8.28791 10.10694 3.11944 0.013307 0.004352 -0.003920
8.66705 6.99569 6.60293 -0.000062 0.003954 0.000407
7.88153 5.46170 8.77972 -0.016076 -0.013763 0.016295
10.13989 10.08583 13.85750 -0.006333 -0.165969 -0.054732
10.87074 12.66069 13.76092 0.001671 -0.058781 -0.029977
11.34356 10.98488 11.69114 0.039806 0.017682 -0.007791
8.82173 11.90527 12.28363 0.043043 0.001939 0.015159
8.85305 6.92665 0.07530 0.059846 -0.020763 -0.067184
6.87752 11.20058 1.11062 0.013415 -0.124064 0.072734
10.28741 14.63038 5.60985 -0.004686 0.022105 -0.004956
10.20309 0.22105 5.57440 0.002264 0.044311 0.029914
10.69859 16.03800 3.22723 0.004669 0.015799 0.005437
8.31915 15.94083 4.40769 0.030473 0.024483 0.020533
8.84005 13.39404 7.62255 0.001223 0.007129 0.011766
6.02823 14.04784 7.77943 0.023502 0.006582 0.014548
9.79712 15.12723 13.87873 -0.023526 0.103781 -0.071728
7.83466 14.95136 9.62232 0.016309 0.003149 0.011459
9.36218 0.55965 14.14649 -0.019717 0.064039 0.070205
8.42066 16.39784 11.88517 0.000232 -0.007260 0.003094
5.80826 12.69781 15.66833 -0.050127 0.008408 -0.030566
11.64791 0.19020 0.75803 0.029967 0.006410 -0.001792
13.23818 2.28635 0.49800 -0.006278 -0.011273 -0.032085
16.61709 4.09621 4.88385 -0.025483 -0.035960 -0.004327
12.64383 3.06518 10.04367 -0.000209 0.046888 0.025923
0.21341 5.13673 11.40205 -0.016421 -0.014009 0.008243
14.53201 4.75952 11.35536 -0.019960 0.009237 -0.025837
11.18716 1.84115 15.73171 0.015475 -0.005240 0.003288
14.28858 7.45617 0.99784 -0.014314 -0.001392 -0.035968
12.46846 9.26083 0.56822 0.006554 -0.052926 -0.030330
16.44703 11.69387 6.05752 0.003354 -0.003916 0.005044
0.42548 10.56771 3.74057 -0.030456 -0.008151 0.038879
15.61652 6.14944 6.25145 -0.037138 -0.020012 -0.011363
11.22739 7.81709 6.66506 0.063391 -0.041470 0.068083
15.28929 11.92384 14.47524 -0.012749 -0.037169 0.007733
16.28397 11.58656 12.04631 -0.013289 0.011053 0.038555
13.67067 12.07768 12.17755 0.034232 -0.001674 0.038402
14.13340 8.39405 15.62073 -0.038205 -0.004568 0.040459
12.21176 6.87652 16.57560 -0.075458 -0.024487 -0.041702
14.59222 12.96141 7.69510 0.023512 -0.000554 0.000578
11.74798 13.35874 7.53533 0.018322 -0.001002 0.013374
12.97711 12.01218 9.58254 0.025822 0.055548 -0.075784
13.53353 14.63137 9.46286 0.009246 0.003129 -0.005958
15.89096 17.11871 13.99639 -0.009465 0.036245 0.024009
0.49245 16.26814 12.00220 -0.020631 -0.012228 0.003308
15.16968 16.03498 11.43919 0.001804 0.005777 -0.003802
14.21575 13.55942 16.18916 -0.007653 -0.008437 0.001619
11.56695 14.22723 15.74093 0.096068 -0.023537 0.073840
16.92936 4.80742 2.17853 0.001885 -0.019002 -0.002388
1.64672 1.01770 16.07106 0.004738 0.005128 -0.006876
3.94302 10.75082 4.52167 -0.007975 0.032265 0.001892
0.22128 8.02609 10.20916 -0.003009 -0.002168 -0.044974
1.76011 7.67511 17.06374 0.002017 0.001973 0.013275
16.11393 8.78962 9.18817 0.014666 -0.011274 -0.007488
6.99588 0.84530 16.44889 -0.005245 0.019903 -0.004055
5.94470 3.00914 16.45660 -0.012778 0.011455 -0.001622
10.72409 3.43726 3.35325 0.014942 0.014567 -0.007611
8.36169 10.13914 10.60866 0.026696 -0.019182 -0.012609
7.05591 13.36062 0.45260 0.011394 0.016401 -0.017855
10.80128 16.89442 12.30850 -0.007132 0.021927 -0.005862
15.38344 4.13040 0.48098 -0.000100 0.001408 -0.004422
16.12691 3.83838 13.12557 -0.009112 0.033326 -0.009389
0.61168 9.56632 6.04184 -0.012122 0.014340 -0.000288
13.34936 10.76711 2.39649 0.009795 -0.015859 -0.001774
12.16099 7.67827 8.49231 0.015527 0.024856 0.021703
12.59876 6.39187 7.33169 0.019130 -0.010615 0.001638
13.17222 14.31025 4.15466 0.004344 -0.003182 -0.007508
0.56177 15.54269 3.14157 0.011218 -0.018192 -0.009391
13.81307 12.17739 4.94487 0.012105 0.017824 0.006204
0.91678 1.01888 2.46048 -0.018052 0.003965 0.036126
1.87244 3.64387 0.51273 -0.004087 -0.011020 -0.000329
3.26839 4.97891 6.03230 0.031653 0.003624 -0.016381
2.80948 3.02121 7.31136 0.037153 -0.037209 0.008824
6.00955 6.13000 10.71889 0.024027 0.012747 -0.026419
16.24483 9.78406 0.92346 0.032956 -0.024730 0.003697
2.42366 8.18180 2.64517 0.017628 0.021300 0.017416
2.24937 8.31377 6.69270 0.039680 -0.021807 0.009558
2.92168 11.38629 13.75029 0.019198 0.003504 0.001778
5.82098 9.64657 11.70687 -0.019595 -0.011872 -0.027297
0.60831 8.21760 14.61840 0.017356 0.000075 -0.005924
0.85891 12.59485 2.32819 -0.031175 0.025573 0.042141
5.89531 14.92327 14.29851 0.000186 0.006084 0.007383
2.72263 14.49353 11.94214 0.036929 0.030660 -0.015332
3.10602 11.92262 16.42673 -0.019029 0.024480 0.008088
10.75634 6.11335 3.71361 -0.012613 0.011953 0.048972
11.32315 5.51933 10.79612 0.008830 0.001057 0.022534
8.47253 3.94457 15.10026 0.022574 -0.093018 0.025604
11.21114 11.13933 5.70456 -0.009712 0.003181 -0.006331
5.87556 8.39832 7.53052 -0.016418 0.014602 -0.017165
6.82782 5.73382 15.51082 0.011742 -0.013348 0.025999
6.43938 11.48790 9.28468 -0.024328 -0.027729 -0.028771
9.40261 11.98674 15.69567 -0.010838 -0.018338 0.012370
16.82283 1.10741 5.21872 0.017904 -0.004614 -0.002143
15.22245 1.45726 2.68113 0.001260 -0.006601 0.026746
14.58412 3.37055 8.04088 0.013820 -0.035046 0.004653
12.34900 1.82930 6.58544 0.020424 0.000176 -0.007915
11.97481 16.74999 9.34613 -0.040504 -0.009242 -0.026036
15.92573 5.86902 14.53465 -0.021237 0.009899 -0.046933
13.37137 0.94686 14.60902 0.007673 -0.015843 0.047482
13.59787 9.24656 13.08964 -0.006988 0.003579 -0.002264
11.59193 11.40400 16.52224 -0.014427 -0.011386 -0.059527
15.16090 15.20163 5.90971 -0.016386 0.024372 0.000331
12.41161 13.89324 2.08860 0.016280 0.036604 -0.049544
16.70143 13.59719 13.19064 0.021230 -0.035075 -0.040781
2.37716 1.04426 1.51526 0.000045 0.002373 -0.003755
1.05371 3.68769 16.10300 -0.012151 0.015965 0.029925
3.53164 5.63567 4.43014 0.023305 0.013084 0.037043
3.93281 2.63367 8.59156 0.031076 0.004972 0.010816
5.23651 4.96593 9.66188 -0.008450 0.009408 -0.000266
16.57325 8.53681 2.09031 0.035117 0.024850 -0.044965
3.27654 9.22179 1.52945 -0.004042 0.012858 0.005282
3.21475 8.16885 8.14223 0.013131 0.006444 0.028000
4.09068 11.95024 12.54753 -0.003111 0.008670 0.038639
7.17952 9.35997 12.72787 -0.021309 0.008880 0.008422
17.04690 9.64319 15.38187 -0.006105 0.013796 -0.021320
2.49753 12.22900 1.90427 0.008385 -0.000005 0.009940
4.33018 15.51380 14.77381 -0.033996 0.031582 0.042995
3.59194 14.93088 10.49403 0.027076 -0.011417 -0.035369
3.69640 13.40179 17.09831 0.025213 0.001531 0.015300
11.46673 5.52864 5.19382 -0.020195 -0.004194 -0.006709
11.79789 5.77307 12.46865 0.032392 0.022878 0.010928
8.90967 3.13832 16.63793 0.005172 -0.020661 0.008402
9.62322 10.87281 6.35510 0.024361 0.014575 -0.036287
5.29339 6.99217 8.34714 0.021745 -0.000045 -0.015556
7.29845 7.34189 15.10883 -0.027686 -0.014729 -0.000794
6.03458 12.84494 10.31023 -0.028415 0.007593 0.010071
8.29258 12.73852 14.62203 -0.012083 0.002691 -0.012666
15.12672 0.66738 5.33983 -0.015346 -0.017599 0.003175
16.31460 2.78271 2.38440 -0.013158 -0.003055 0.001999
15.12514 2.48902 9.43464 0.014074 -0.007750 0.005633
11.59878 3.14045 7.43993 -0.017202 -0.007143 -0.028780
12.11788 0.50895 10.77559 -0.019304 -0.011884 0.031518
14.36079 6.01138 13.78095 0.009265 0.006090 -0.002438
13.22058 16.53081 15.39571 -0.002868 0.003628 0.019299
15.03964 9.05476 12.10968 0.010912 0.009763 -0.040248
10.81411 12.38029 0.56378 -0.022929 0.001442 0.004331
16.47899 14.57069 4.89460 -0.006590 0.013224 -0.008230
13.72164 14.84943 1.49543 -0.003530 -0.002012 -0.003591
0.21498 14.73409 14.32695 0.016524 -0.005330 0.009423
6.49540 4.21228 7.21156 0.001346 -0.005669 0.005073
7.38525 3.25715 6.02635 0.004962 -0.008895 0.004798
7.49783 5.01940 5.99855 -0.008893 -0.009965 0.001037
3.58026 3.16509 15.11651 0.012682 0.020737 -0.006270
2.49352 2.06141 14.22780 -0.001211 0.003945 0.000690
3.53723 1.43522 15.52689 -0.004882 0.028612 -0.028977
3.34885 7.08844 16.31193 -0.000645 0.028023 0.028962
2.51677 6.48885 14.84375 -0.002579 0.009192 -0.002758
3.56723 5.40660 15.79836 -0.015850 0.027150 0.005478
5.17026 8.95106 16.21110 -0.009632 0.012088 0.002498
4.92468 10.70039 16.39180 0.014850 0.033049 0.014489
3.63566 9.67609 15.70654 0.000352 -0.002235 0.003388
0.39346 16.23177 6.43526 -0.001143 0.009158 -0.010591
2.07443 16.67300 6.79034 0.012509 0.020397 -0.009187
1.70418 15.30954 5.70513 0.018344 -0.018570 -0.043811
6.23527 7.43199 3.57263 0.020329 -0.024192 0.000019
7.08686 6.74767 4.96623 0.001308 -0.014625 -0.019926
7.99071 7.41496 3.59847 -0.017975 -0.018718 -0.000737
6.97300 9.72536 16.17390 0.029357 0.041464 -0.002019
7.77745 10.54550 14.80594 -0.002390 0.015618 0.020414
8.63899 10.23703 16.30633 -0.004963 0.002395 0.000608
7.23989 14.79663 1.24911 -0.005674 -0.041766 -0.004812
6.72956 16.50263 1.03451 0.032253 -0.029842 0.023252
8.46177 16.11897 1.36242 -0.019947 -0.008510 0.001942
16.19095 15.93740 7.71978 0.021950 -0.020994 -0.008440
15.68666 16.71459 9.21003 -0.000050 -0.021879 0.012576
14.52751 16.51715 7.88012 -0.010454 -0.001398 0.000021
12.24454 4.41567 2.50618 0.018153 -0.003321 -0.010567
13.64032 5.53745 2.39467 0.021714 0.000918 0.000667
12.65311 5.17996 0.94941 0.016884 -0.009767 0.038237
16.97477 15.76799 16.83289 0.010753 -0.009568 0.010179
15.30403 15.14000 16.89202 -0.000765 -0.012857 0.010480
15.75022 16.50770 0.68414 -0.005836 0.013655 0.057137
14.28124 2.06937 12.58387 0.029972 -0.021237 0.004422
13.45526 3.12524 13.75649 0.006041 0.012382 0.045428
12.50423 1.94477 12.83076 -0.003921 -0.013500 0.014097
0.94024 7.54914 4.66431 0.017469 0.036804 0.001604
1.39462 6.09026 3.75175 0.027301 -0.004963 -0.013362
16.94616 6.83310 3.50417 0.009560 0.008500 -0.001749
14.58001 9.92199 4.15499 0.028798 -0.010603 0.028406
15.37162 8.38185 4.55823 0.013237 -0.011155 0.006430
14.62108 9.35423 5.83787 0.000108 -0.008378 -0.003247
11.36291 14.40594 10.28808 -0.014361 -0.019128 0.007421
10.39795 12.94392 10.12968 -0.026249 -0.007113 -0.022308
10.44959 13.78692 11.67380 -0.011907 0.005273 0.013027
15.69980 13.92621 2.30008 -0.017654 -0.031944 0.006569
16.04793 12.31746 2.96574 -0.020781 0.015769 0.004382
14.59773 12.55896 1.98510 -0.019925 -0.001801 -0.003995
13.41708 14.44671 12.74907 -0.016407 0.010581 0.011096
13.03183 16.15856 13.00458 0.010208 0.036927 0.019260
11.80039 15.06290 12.38163 -0.006010 -0.000597 0.005022
3.47465 11.67202 6.32841 -0.003283 0.010576 -0.001028
5.24635 11.61902 6.14402 0.012183 0.013450 -0.004882
4.50632 11.47652 7.76013 -0.003495 0.001477 -0.044807
9.17641 8.08399 9.43961 -0.021856 -0.006621 -0.008227
8.09413 9.21672 8.60115 0.001296 -0.044968 0.017419
7.49536 8.24907 9.96898 0.005017 -0.014673 -0.015506
13.36040 16.45191 4.08025 -0.001235 0.021510 -0.045065
14.23750 17.03277 2.65407 -0.007171 0.003071 -0.003688
12.98433 0.91157 3.38045 -0.009265 0.002101 -0.016456
13.68433 3.96531 6.21270 0.006425 -0.014057 0.008545
13.68345 4.77078 4.64519 -0.001334 -0.039496 0.013621
12.90244 3.17910 4.81454 -0.011861 -0.004939 0.003799
15.82449 6.70267 7.03748 0.008750 0.015259 0.024806
11.00887 6.35237 8.16860 0.018811 0.005236 0.005934
0.67781 9.24792 8.97218 -0.012552 -0.025887 -0.010781
16.11976 11.89095 11.13904 -0.000734 0.005326 -0.007795
10.12514 9.20886 13.43161 0.005039 0.160695 0.075795
9.13094 6.47802 16.43116 -0.026479 0.039599 0.067639
15.03214 6.92271 0.65433 -0.028038 0.017281 0.009460
10.67212 7.75151 15.45584 -0.007478 0.007558 -0.007457
12.04870 7.12372 14.49482 -0.009579 0.004849 0.018783
10.89276 5.98815 15.22338 0.004481 -0.009463 0.023504
-----------------------------------------------------------------------------------
total drift: 0.073949 -0.029317 0.083231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3739045551 eV
energy without entropy= -2279.3984978737 energy(sigma->0) = -2279.38210233
d Force =-0.9072210E-02[-0.404E-01, 0.223E-01] d Energy =-0.8853012E-02-0.219E-03
d Force =-0.5756453E+01[-0.589E+01,-0.563E+01] d Ewald =-0.5756053E+01-0.400E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.008853 1 .order 0.009072 -0.022258 0.040403
(g-gl).g = 0.259E-01 g.g = 0.259E-01 gl.gl = 0.783E-01
g(Force) = 0.259E-01 g(Stress)= 0.000E+00 ortho =-0.552E-04
gamma = 0.33131
trial = 0.86042
opt step = 0.30980 (harmonic = 0.30564) maximal distance =0.00305119
next E = -2279.386775 (d E = -0.00402)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1120291E-01 (-0.1016494E+00)
number of electron 1204.0000354 magnetization
augmentation part 54.0282908 magnetization
free energy = -0.227938510709E+04 energy without entropy= -0.227940868955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2443189E-02 (-0.4015728E-02)
number of electron 1204.0000354 magnetization
augmentation part 54.0298094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
0.9866
free energy = -0.227938755028E+04 energy without entropy= -0.227941130234E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6203127E-03 (-0.1506103E-03)
number of electron 1204.0000354 magnetization
augmentation part 54.0285727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
0.9889 1.9224
free energy = -0.227938692997E+04 energy without entropy= -0.227941062555E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1330325E-03 (-0.1796143E-03)
number of electron 1204.0000354 magnetization
augmentation part 54.0286229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
1.9043 0.8256 0.8256
free energy = -0.227938679693E+04 energy without entropy= -0.227941042652E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.3541732E-04 (-0.2854357E-04)
number of electron 1204.0000354 magnetization
augmentation part 54.0285746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2096
2.1715 0.7977 0.9346 0.9346
free energy = -0.227938676152E+04 energy without entropy= -0.227941039903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5750626E-05 (-0.1426551E-04)
number of electron 1204.0000354 magnetization
augmentation part 54.0285192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
2.2481 0.9629 0.9629 0.9010 0.9010
free energy = -0.227938675577E+04 energy without entropy= -0.227941039356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1283566E-05 (-0.1253560E-05)
number of electron 1204.0000354 magnetization
augmentation part 54.0285192 magnetization
free energy = -0.227938675448E+04 energy without entropy= -0.227941038408E+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 -89.4987 2 -89.9836 3 -90.3058 4 -88.6631 5 -89.6390
6 -88.9000 7 -90.0125 8 -89.2604 9 -89.2521 10 -88.8276
11 -89.0605 12 -88.8603 13 -89.4005 14 -88.7343 15 -88.5757
16 -89.8747 17 -89.9015 18 -90.1409 19 -91.0071 20 -89.6118
21 -88.6452 22 -89.4775 23 -89.0049 24 -88.1910 25 -90.1304
26 -89.0473 27 -89.2915 28 -90.0578 29 -89.1045 30 -89.1680
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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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26.684 37.240 0.003 0.016 -0.020 0.006 0.029 -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 1009.63688 1009.63688 1009.63688
Ewald -5180.82529 -8314.91570 -4969.63014 650.82212 -1747.67052 946.79127
Hartree 13026.62460 10472.99142 12497.87935 416.56657 -1769.78322 456.76704
E(xc) -4966.80780 -4968.46896 -4965.55142 1.46437 0.73800 1.38793
Local -22799.02596-17156.70592-22402.49494 -1033.42710 3573.96502 -1328.75849
n-local -577.67400 -581.27587 -541.79086 -12.31523 -2.81909 6.68100
augment 254.66308 256.66663 245.84262 0.62505 -2.60352 -5.07716
Kinetic 19037.05892 19120.96115 18898.29080 -20.37134 -49.48730 -104.86272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.3495749 -161.1103699 -227.8177215 3.3644444 2.3393732 -27.0711299
in kB -62.3664306 -51.1734172 -72.3616444 1.0686470 0.7430541 -8.5985913
external PRESSURE = -61.9671641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.178E+02 0.146E+02 0.257E+02 0.199E-12 -.220E-12 -.165E-12 0.179E+02 -.146E+02 -.256E+02 -.179E-01 0.565E-02 0.760E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68467 1.52178 17.07138 -0.009435 0.003731 0.004307
4.51052 1.48784 6.59671 0.002903 0.014886 -0.008082
16.87453 4.72229 0.69958 -0.001762 0.010128 -0.007483
5.33618 4.13602 5.06613 -0.002422 0.005534 0.013713
1.69944 1.83817 9.00982 -0.002467 -0.017365 0.010597
4.82063 1.82783 13.46307 0.011870 0.027658 -0.016177
1.63894 4.69005 10.62476 0.006036 0.015888 -0.013033
4.62625 4.64800 12.00563 -0.001242 -0.012830 -0.015792
0.30385 7.92661 17.02706 0.005665 0.007581 0.004647
4.34617 7.14286 6.16917 0.000079 0.004881 0.011484
1.16341 10.23764 2.25635 -0.000831 -0.002186 -0.005264
4.20787 9.49904 3.78410 -0.003648 -0.014825 -0.003297
1.47819 6.46295 7.95117 0.009295 0.018955 0.031396
4.95606 6.87162 14.44211 -0.005127 0.016238 -0.014028
5.08442 10.01333 13.88487 0.003235 0.012194 -0.000188
1.38320 13.25264 0.08362 -0.001720 0.011909 -0.000216
4.49227 13.79419 7.09039 -0.000424 0.009346 -0.002241
1.69065 15.88637 2.23397 -0.005076 -0.000497 0.012272
4.13488 15.99861 4.69152 0.002843 -0.021997 -0.005100
1.47545 14.61253 8.01781 0.010823 -0.003576 -0.017739
4.43287 13.06081 14.81975 -0.004941 0.004070 -0.008613
1.60869 16.20806 10.76469 0.001059 0.009444 0.000099
4.64738 15.89767 12.41481 -0.005442 0.005945 -0.004847
6.90731 2.14359 15.69993 0.009805 -0.008793 0.015303
9.98342 1.60904 6.54572 -0.003368 -0.003813 0.004510
7.06052 5.24069 2.95997 -0.009058 -0.015250 -0.000836
9.74689 4.07017 4.28994 0.000331 0.007133 0.010658
7.27065 1.47844 8.43539 -0.003001 -0.021118 0.014158
9.87969 2.07196 14.62641 0.007836 0.022341 -0.041406
7.52084 4.35822 10.00727 0.021768 -0.001839 0.021459
9.80606 4.40361 12.44762 0.015740 -0.010051 -0.015965
7.22378 7.00116 0.34642 0.000800 -0.005652 -0.004337
9.98573 7.35979 5.67828 -0.019733 -0.002404 -0.013775
6.98752 9.88739 2.04203 -0.001619 0.025927 -0.029566
9.74005 10.18014 3.91269 0.000585 0.003328 -0.002127
7.64947 6.87528 7.91841 -0.006137 -0.019547 0.004812
7.64222 11.20278 11.34628 -0.012400 -0.002974 -0.008815
10.27233 11.40756 12.89304 -0.027232 -0.038448 0.010471
7.18985 12.23301 16.63727 -0.042907 -0.029265 0.018930
10.24612 13.26173 6.62299 0.000031 0.005551 0.002509
7.11927 15.97553 3.37368 0.004401 -0.007826 0.004420
9.99210 15.99816 4.73947 -0.000687 -0.016748 0.004845
7.47296 13.66772 8.65329 -0.010278 -0.008443 -0.010289
10.23112 13.82144 14.80884 0.008874 0.036524 -0.016617
7.35997 16.16354 10.64506 -0.011530 0.017942 0.003505
9.58631 16.53824 13.05653 0.010452 -0.019831 -0.010423
12.34216 1.19397 16.72112 -0.010232 0.010151 -0.001809
15.96930 1.33385 7.53279 0.000883 -0.007050 0.004762
14.06913 3.25632 1.49692 0.007487 0.000152 0.008384
15.38477 3.00476 4.66287 0.005192 -0.007868 -0.002432
12.91575 1.82147 8.96845 0.002501 -0.000352 0.004360
15.45980 0.19035 15.57530 0.003258 -0.009699 -0.003174
13.02788 3.89350 11.44182 -0.011910 0.009820 0.016686
15.90091 5.04832 12.27980 -0.000515 -0.005676 0.002403
13.26381 8.06644 16.98576 0.029317 -0.005454 0.010615
16.99703 5.53063 5.59483 0.028512 0.018076 0.006921
12.13605 10.55677 1.56477 -0.001381 -0.001428 0.007808
16.79752 10.32214 5.19010 0.016437 -0.007884 -0.006945
15.29569 8.20556 14.41470 0.004231 -0.006064 -0.008622
12.36266 12.16914 11.12804 -0.009776 -0.005480 0.015056
14.92968 11.30199 12.97172 -0.000616 0.003568 -0.016405
12.63010 13.61585 16.86478 -0.011732 0.016041 -0.017818
16.03771 13.09098 6.83374 -0.008813 0.011743 -0.008643
11.95459 16.26404 2.05914 -0.008469 0.005240 -0.009440
14.36066 13.42845 4.34369 -0.009196 0.000471 0.006382
13.17808 13.28038 8.52296 -0.005269 -0.017316 0.021922
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10.39780 12.94300 10.12912 -0.010750 0.010251 -0.001913
10.44936 13.78740 11.67443 -0.003378 -0.004820 -0.003021
15.69965 13.92577 2.30090 -0.007175 -0.009867 -0.009038
16.04791 12.31763 2.96531 -0.009690 0.004556 0.008605
14.59759 12.55831 1.98445 -0.008868 0.008004 0.006031
13.41704 14.44725 12.74824 -0.008417 -0.000503 0.016675
13.03184 16.15928 13.00545 0.004813 0.008331 -0.002505
11.80050 15.06293 12.38157 -0.004437 -0.000003 0.003208
3.47448 11.67158 6.32824 0.000552 0.011506 0.001550
5.24646 11.61833 6.14371 0.004955 0.016429 0.001430
4.50629 11.47765 7.75959 -0.001322 -0.015150 -0.015606
9.17640 8.08422 9.43940 -0.009191 -0.007100 0.000302
8.09417 9.21603 8.60178 0.000129 -0.013332 -0.000493
7.49538 8.24966 9.96897 0.001479 -0.016586 -0.005599
13.36027 16.45261 4.07968 0.000818 0.001460 -0.015489
14.23756 17.03243 2.65423 -0.003892 0.007193 -0.004419
12.98424 0.91201 3.38125 -0.003410 -0.002802 -0.019494
13.68424 3.96612 6.21312 0.003794 -0.019404 -0.000902
13.68370 4.77028 4.64585 -0.004334 -0.013996 -0.002248
12.90242 3.17867 4.81398 -0.006552 0.003437 0.010416
15.82429 6.70320 7.03800 0.009303 0.004500 0.011523
11.00871 6.35289 8.16774 0.014229 -0.003628 0.015432
0.67761 9.24793 8.97303 -0.002447 -0.011648 -0.018661
16.11952 11.89088 11.13901 0.006342 -0.002115 0.013699
10.12508 9.21052 13.43236 0.002282 0.000019 -0.000999
9.13105 6.47828 16.43150 -0.005316 -0.002515 -0.001163
15.03177 6.92310 0.65443 0.005078 -0.006738 -0.002846
10.67223 7.75158 15.45658 -0.005613 0.002317 -0.015521
12.04874 7.12312 14.49510 -0.006610 0.011672 0.004873
10.89254 5.98789 15.22240 0.004704 0.001728 0.024415
-----------------------------------------------------------------------------------
total drift: 0.071232 -0.030962 0.060449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3867544818 eV
energy without entropy= -2279.4103840766 energy(sigma->0) = -2279.39463101
d Force = 0.1298049E-01[ 0.105E-03, 0.259E-01] d Energy = 0.1284993E-01 0.131E-03
d Force = 0.3713715E+01[ 0.366E+01, 0.377E+01] d Ewald = 0.3713608E+01 0.107E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1790504E-02 (-0.5495242E-01)
number of electron 1204.0000356 magnetization
augmentation part 54.0288904 magnetization
free energy = -0.227938854627E+04 energy without entropy= -0.227941234681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9342199E-03 (-0.1374015E-02)
number of electron 1204.0000356 magnetization
augmentation part 54.0289178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9412
0.9412
free energy = -0.227938948049E+04 energy without entropy= -0.227941333157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2316934E-03 (-0.5108865E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0289735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
1.0573 1.7111
free energy = -0.227938924880E+04 energy without entropy= -0.227941318590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8642393E-04 (-0.3551679E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0288160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.9363 0.9665 0.9665
free energy = -0.227938916237E+04 energy without entropy= -0.227941319010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7054332E-06 (-0.1237136E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0288651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.1066 1.0075 1.0075 0.6841
free energy = -0.227938916308E+04 energy without entropy= -0.227941322841E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.4193236E-05 (-0.1968687E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0288651 magnetization
free energy = -0.227938915888E+04 energy without entropy= -0.227941324875E+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 -89.4952 2 -89.9759 3 -90.3025 4 -88.6683 5 -89.6369
6 -88.8987 7 -90.0160 8 -89.2703 9 -89.2569 10 -88.8320
11 -89.0635 12 -88.8600 13 -89.4057 14 -88.7322 15 -88.5799
16 -89.8753 17 -89.9101 18 -90.1424 19 -91.0069 20 -89.6103
21 -88.6488 22 -89.4801 23 -89.0032 24 -88.1916 25 -90.1249
26 -89.0473 27 -89.2896 28 -90.0628 29 -89.1006 30 -89.1701
31 -87.6778 32 -89.1489 33 -89.3325 34 -89.1633 35 -90.0127
36 -88.8401 37 -88.5383 38 -89.2813 39 -87.9531 40 -90.6580
41 -91.3680 42 -90.9542 43 -90.1148 44 -88.9805 45 -89.8631
46 -89.1913 47 -90.1149 48 -88.5496 49 -90.4981 50 -89.1461
51 -88.8831 52 -89.3186 53 -88.5677 54 -89.3738 55 -89.4682
56 -89.2723 57 -89.2346 58 -88.9814 59 -89.0424 60 -89.3941
61 -89.4687 62 -89.4811 63 -89.7242 64 -89.7815 65 -88.0755
66 -90.4219 67 -90.2075 68 -89.3036 69 -89.8218 70 -54.0377
71 -54.2580 72 -52.8435 73 -53.4206 74 -52.8608 75 -53.3305
76 -53.0841 77 -53.0673 78 -54.7513 79 -52.7252 80 -52.9581
81 -53.3673 82 -53.2278 83 -52.8875 84 -52.8374 85 -53.0929
86 -53.2071 87 -52.2567 88 -52.4810 89 -53.6712 90 -53.0860
91 -52.8088 92 -53.3701 93 -51.8682 94 -53.3743 95 -54.2051
96 -52.8652 97 -53.4185 98 -53.1009 99 -53.3735 100 -53.2720
101 -54.3871 102 -53.1364 103 -53.0809 104 -53.1457 105 -53.3738
106 -53.3369 107 -52.5674 108 -52.8799 109 -52.7210 110 -52.5252
111 -53.1311 112 -52.4182 113 -51.5715 114 -54.5235 115 -52.8319
116 -53.7408 117 -53.1709 118 -52.6532 119 -53.3491 120 -52.8758
121 -52.7862 122 -53.1579 123 -52.6508 124 -53.1192 125 -52.6315
126 -53.6054 127 -53.3880 128 -54.0747 129 -75.2982 130 -75.0422
131 -75.3006 132 -75.4265 133 -75.0680 134 -75.3816 135 -74.9258
136 -75.2349 137 -75.7006 138 -76.5124 139 -75.1758 140 -74.9325
141 -75.5663 142 -75.5537 143 -74.6249 144 -75.6782 145 -75.9682
146 -75.6490 147 -75.9712 148 -77.2741 149 -76.0849 150 -75.5394
151 -75.5257 152 -75.3353 153 -75.1273 154 -75.2099 155 -75.5449
156 -75.5379 157 -75.2860 158 -75.6338 159 -75.5716 160 -75.4257
161 -74.3901 162 -75.1656 163 -71.5493 164 -74.4343 165 -74.9891
166 -74.9899 167 -75.3319 168 -74.8430 169 -75.4024 170 -75.0159
171 -75.2506 172 -74.8889 173 -75.2503 174 -74.9183 175 -75.1517
176 -75.1237 177 -74.6793 178 -73.5225 179 -76.0608 180 -76.0099
181 -76.1050 182 -77.2554 183 -75.6453 184 -75.5334 185 -75.1792
186 -75.4059 187 -75.0831 188 -75.3815 189 -74.1664 190 -75.8324
191 -76.4996 192 -75.7170 193 -74.8956 194 -75.4991 195 -75.0271
196 -75.3984 197 -75.4743 198 -75.4192 199 -75.5035 200 -75.3635
201 -75.2706 202 -75.1223 203 -75.4813 204 -75.4064 205 -75.4317
206 -75.3573 207 -75.1756 208 -75.6270 209 -75.5913 210 -75.3844
211 -75.4257 212 -75.5159 213 -75.3704 214 -75.3338 215 -75.5323
216 -75.1656 217 -36.7748 218 -35.8202 219 -35.1575 220 -36.9856
221 -35.7659 222 -37.0715 223 -35.1520 224 -35.0581 225 -35.4545
226 -34.9187 227 -33.9527 228 -35.2887 229 -37.6347 230 -35.2303
231 -35.4279 232 -35.4169 233 -36.6449 234 -36.6384 235 -35.6090
236 -36.0083 237 -35.4101 238 -37.6571 239 -37.9892 240 -36.9273
241 -37.1800 242 -36.7177 243 -37.0869 244 -37.0200 245 -37.0344
246 -36.5744 247 -36.7970 248 -37.2255 249 -37.0842 250 -36.5645
251 -36.8966 252 -36.9141 253 -37.0952 254 -36.2046 255 -36.1370
256 -36.8639 257 -37.0002 258 -36.4563 259 -37.1318 260 -36.0766
261 -37.3408 262 -38.0736 263 -36.8656 264 -37.2443 265 -36.9851
266 -37.1138 267 -37.1620 268 -37.0151 269 -36.8369 270 -37.2066
271 -37.3031 272 -36.9493 273 -37.7396 274 -37.9510 275 -36.9709
276 -37.1792 277 -36.8309 278 -37.2333 279 -36.9570 280 -37.0447
281 -36.4997 282 -36.6132 283 -37.2439 284 -37.0870 285 -36.7349
286 -36.8053 287 -36.8225 288 -37.1160 289 -36.1653 290 -36.6141
291 -36.8855 292 -37.0044 293 -36.3698 294 -37.0638 295 -36.1012
296 -37.3990 297 -38.2335 298 -36.9031 299 -37.1142 300 -36.9261
301 -37.1204 302 -37.2658 303 -37.0113 304 -36.9996 305 -37.1743
306 -37.4073 307 -37.1668 308 -36.5687 309 -36.5456 310 -36.6618
311 -36.7701 312 -36.7184 313 -36.8088 314 -36.5868 315 -36.6139
316 -36.6633 317 -36.3244 318 -36.1772 319 -36.5055 320 -37.0580
321 -36.9598 322 -37.1343 323 -36.3388 324 -36.4455 325 -36.4139
326 -35.5322 327 -35.5151 328 -35.5071 329 -37.6828 330 -38.0652
331 -38.0248 332 -36.8513 333 -36.7174 334 -36.8327 335 -37.5698
336 -37.4324 337 -37.1886 338 -37.1292 339 -37.1224 340 -37.2887
341 -36.4986 342 -36.5783 343 -36.4607 344 -37.1565 345 -37.2097
346 -37.2487 347 -36.6608 348 -36.6695 349 -36.6328 350 -36.6952
351 -36.5928 352 -36.5382 353 -37.0069 354 -36.9464 355 -36.9123
356 -36.5408 357 -36.6254 358 -36.4883 359 -36.8437 360 -36.8603
361 -37.0102 362 -36.4309 363 -36.5307 364 -36.5038 365 -37.4066
366 -37.6013 367 -37.5253 368 -37.1329 369 -37.2106 370 -37.3162
371 -39.1925 372 -36.7082 373 -37.0078 374 -39.7579 375 -39.5431
376 -38.9438 377 -39.7301 378 -36.3414 379 -36.5037 380 -36.2108
E-fermi : 0.7717 XC(G=0): -7.1987 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5179.92922 -8314.72586 -4967.59412 650.03482 -1757.97216 948.33325
Hartree 13028.41798 10473.28292 12499.06233 417.07301 -1772.52987 456.89176
E(xc) -4966.84598 -4968.50953 -4965.58664 1.47006 0.73380 1.38791
Local -22801.85200-17157.31726-22405.53611 -1033.26424 3585.00233 -1330.22425
n-local -577.62419 -581.17392 -541.71721 -12.41758 -3.10221 6.73074
augment 254.65800 256.66192 245.83077 0.62739 -2.55869 -5.08777
Kinetic 19037.33802 19121.19973 18898.37401 -20.40219 -47.90053 -105.06249
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.2005183 -160.9451338 -227.5300990 3.1212598 1.6726657 -27.0308535
in kB -62.3190858 -51.1209333 -72.2702870 0.9914044 0.5312881 -8.5857983
external PRESSURE = -61.9034354 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.188E+02 0.429E+02 0.102E+02 -.216E+02 -.479E+02 -.112E+02 0.281E+01 0.497E+01 0.104E+01 -.797E-03 -.713E-03 -.193E-02
-----------------------------------------------------------------------------------------------
-.183E+02 0.148E+02 0.258E+02 0.441E-12 -.327E-12 -.396E-12 0.184E+02 -.149E+02 -.257E+02 0.114E-01 0.269E-01 -.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68431 1.52195 17.07144 -0.005976 0.002300 -0.005564
4.51046 1.48797 6.59654 -0.009248 0.006461 0.005824
16.87451 4.72238 0.69930 0.000366 -0.012039 0.007822
5.33608 4.13656 5.06677 -0.017664 -0.016663 0.008639
1.69925 1.83811 9.01028 -0.003182 -0.004416 -0.013362
4.82116 1.82851 13.46257 -0.008945 -0.022699 0.016419
1.63915 4.69018 10.62449 -0.004332 -0.001551 0.000077
4.62623 4.64793 12.00528 -0.002954 -0.000189 0.011684
0.30408 7.92701 17.02748 -0.003112 -0.001281 0.004581
4.34613 7.14271 6.16989 -0.002247 0.013233 -0.012595
1.16327 10.23744 2.25614 -0.005275 0.004288 0.004914
4.20749 9.49878 3.78385 0.020646 -0.009219 -0.014608
1.47829 6.46377 7.95208 -0.008521 -0.010036 -0.008808
4.95594 6.87181 14.44134 -0.004737 0.018543 0.014318
5.08456 10.01379 13.88479 0.003105 0.013087 0.000985
1.38315 13.25334 0.08358 -0.001735 0.001872 -0.003385
4.49225 13.79433 7.09056 -0.006212 0.007345 -0.004538
1.69050 15.88607 2.23422 0.001720 0.004489 0.005618
4.13493 15.99833 4.69133 0.004252 0.021568 -0.002864
1.47585 14.61223 8.01761 -0.015071 -0.012901 -0.003054
4.43250 13.06096 14.81922 0.026186 0.001069 0.016509
1.60858 16.20796 10.76452 -0.002310 0.002426 -0.001413
4.64710 15.89821 12.41452 -0.003725 -0.010628 0.004013
6.90762 2.14349 15.70044 -0.001183 -0.022124 -0.003597
9.98337 1.60845 6.54598 0.006973 0.016390 -0.003178
7.06023 5.24029 2.96020 0.003586 0.016116 -0.007441
9.74707 4.07075 4.29015 0.000425 -0.010417 0.012608
7.27052 1.47829 8.43584 -0.000825 -0.011704 -0.008152
9.87975 2.07270 14.62487 -0.003784 -0.037240 0.053610
7.52167 4.35765 10.00839 -0.034652 0.021770 -0.039768
9.80583 4.40459 12.44809 0.059461 -0.097188 -0.089213
7.22398 7.00126 0.34607 -0.014420 0.007921 0.008112
9.98511 7.35926 5.67784 0.016840 0.021050 0.001110
6.98755 9.88770 2.04104 -0.008955 0.003898 -0.010869
9.74001 10.18052 3.91247 -0.012749 -0.005035 -0.017999
7.64920 6.87497 7.91867 0.008675 0.000406 0.001986
7.64194 11.20251 11.34586 0.013211 0.020864 0.015047
10.27139 11.40610 12.89346 0.000388 0.047390 0.034864
7.18828 12.23192 16.63805 0.000582 -0.024098 0.009443
10.24613 13.26171 6.62330 0.003780 0.016201 0.002849
7.11940 15.97519 3.37400 -0.007486 0.001776 -0.025320
9.99203 15.99807 4.73970 0.001044 0.014330 -0.006106
7.47267 13.66781 8.65304 -0.005469 -0.005167 0.000824
10.23173 13.82253 14.80806 -0.012094 -0.015115 0.005157
7.35976 16.16370 10.64523 -0.007969 0.000264 0.001995
9.58650 16.53828 13.05612 0.005339 -0.016761 0.011133
12.34216 1.19465 16.72088 0.002211 -0.005228 0.004223
15.96932 1.33376 7.53303 -0.002597 0.012655 0.004668
14.06916 3.25631 1.49705 -0.001693 -0.007972 -0.004863
15.38496 3.00463 4.66262 -0.003596 0.008296 0.003993
12.91580 1.82187 8.96889 0.009578 -0.003755 -0.014248
15.46004 0.19029 15.57497 -0.000971 -0.004464 -0.003443
13.02723 3.89405 11.44211 0.021497 -0.012395 -0.014716
15.90076 5.04836 12.27973 0.008869 -0.015605 0.008653
13.26451 8.06627 16.98615 -0.021190 0.001846 -0.002299
16.99793 5.53107 5.59533 -0.016654 -0.011833 -0.014809
12.13619 10.55622 1.56497 0.003543 0.010501 -0.011615
16.79801 10.32213 5.19000 -0.003833 -0.003465 0.013347
15.29587 8.20517 14.41445 -0.013365 0.003850 0.011452
12.36240 12.16892 11.12861 -0.001465 0.007594 0.010053
14.92973 11.30217 12.97142 0.010055 0.009992 -0.004713
12.62984 13.61661 16.86429 -0.004605 -0.008077 0.001443
16.03757 13.09099 6.83349 0.001201 0.006151 0.000722
11.95445 16.26402 2.05899 -0.001154 0.002447 -0.007080
14.36047 13.42859 4.34393 -0.005048 -0.009414 -0.002220
13.17803 13.28012 8.52375 0.013106 -0.003921 -0.001495
15.66322 13.31859 15.30917 -0.002937 0.005611 0.004903
13.64268 15.79778 10.71916 -0.002373 -0.005327 -0.000157
16.18639 15.98371 12.77769 -0.002684 -0.006341 0.002268
1.37119 0.57096 1.55498 -0.011869 -0.003462 0.009958
0.90458 3.41512 0.02560 -0.001233 0.001917 0.010198
4.03735 5.44383 5.39282 0.009795 -0.000179 0.005996
3.22547 2.16269 7.87849 0.012994 -0.004327 0.017637
5.82218 5.04648 10.59844 0.007140 0.004509 -0.001167
17.05196 9.11833 1.28028 0.005015 0.003163 -0.005435
2.78284 9.22109 2.52176 -0.005350 0.003856 -0.001497
2.83235 7.58288 7.28615 0.012559 0.000804 0.025909
17.14629 8.41113 9.20122 -0.011198 -0.000931 -0.026755
3.99571 11.59375 13.58707 -0.002033 -0.000230 0.008907
6.45233 10.15689 12.47037 -0.011285 0.002292 -0.007710
16.95268 8.54326 15.30211 0.005497 -0.004101 0.002392
1.45295 12.03468 1.58442 -0.012270 0.005469 0.004152
4.82152 14.84510 14.03788 -0.013761 0.006364 0.002234
3.14809 15.36512 11.40838 0.012013 0.007314 -0.026095
3.04948 13.02233 16.27901 0.000295 0.010536 -0.001754
10.48803 5.77341 4.73568 0.000929 0.003406 0.007284
11.52911 4.98534 11.74107 -0.011327 0.017340 0.032712
8.57074 2.95692 15.60384 0.011120 -0.003704 0.001384
10.16013 11.47701 5.59792 0.011880 0.004844 0.000047
5.82357 7.29363 7.41878 -0.002057 0.004853 -0.000115
6.50909 6.78815 15.65527 -0.003296 -0.011046 -0.003550
6.90032 12.28959 9.89622 -0.001114 -0.005557 -0.007310
8.82321 12.92128 15.58309 0.005000 0.009463 -0.001823
15.85271 1.45395 5.62055 -0.004274 -0.008163 -0.001351
15.29720 2.55167 2.74704 -0.004861 -0.007532 -0.000878
14.67660 2.34312 8.43105 0.004440 -0.015412 0.010913
11.65979 2.03261 7.42987 0.001762 -0.004562 0.000700
12.71557 0.15290 9.91293 -0.001632 -0.006138 0.000505
15.40884 6.37187 13.68938 -0.008067 -0.001822 -0.003763
13.58509 0.41006 15.54960 0.006400 -0.009075 0.011156
11.76730 7.01083 7.71112 0.043504 0.011150 0.023895
14.68867 9.43413 13.08636 0.010328 -0.005985 -0.010471
11.79444 11.93744 0.29380 0.005142 -0.004805 -0.007763
15.59780 14.28654 5.48857 -0.003896 0.024580 0.015088
12.64765 14.65055 1.31900 0.009633 0.015778 -0.010859
16.40612 14.41922 13.86948 -0.004897 -0.009837 -0.009366
6.81414 4.18206 6.16403 -0.003355 -0.017769 0.006991
3.48312 2.15219 14.69810 0.004218 0.036495 -0.025907
3.44264 6.43876 15.43482 0.000863 0.036340 0.020716
4.73037 9.84083 15.74892 0.002891 0.036684 0.007913
1.39228 15.83327 6.62120 0.014622 -0.002144 -0.012257
7.10037 6.83540 3.87779 0.000042 -0.016978 -0.008399
7.65788 10.52379 15.89658 -0.008307 0.003119 -0.004061
7.42111 15.85283 1.59061 0.012353 -0.003556 0.021358
15.57689 16.74441 8.11649 0.012516 -0.016255 -0.004469
13.08051 4.75326 1.87003 0.020686 0.009803 0.024022
15.91461 16.04167 16.86945 -0.005800 0.006178 0.011258
13.35747 2.63254 12.77712 0.001694 0.017117 0.016986
0.56262 6.60165 4.25628 0.027923 0.015460 0.000284
15.20183 9.41083 4.90490 0.017069 -0.025316 0.012992
11.05924 13.50163 10.81425 -0.019822 -0.028215 0.015593
15.24075 13.02801 2.73906 -0.026647 -0.017219 -0.006499
12.85689 15.29821 12.33923 -0.006347 0.030816 0.007080
4.42669 11.97526 6.78133 0.001864 0.007690 -0.024170
8.14566 8.22994 9.08275 -0.001612 -0.027662 0.007950
13.25949 17.03121 3.15291 -0.003917 0.027700 -0.026683
13.76060 3.78938 5.13344 -0.008366 -0.032311 0.014857
11.41445 6.94267 15.37915 -0.006168 0.008157 0.020459
4.67371 2.63878 5.42311 0.004374 0.028054 -0.011718
5.78557 4.28301 3.46030 -0.008886 0.005043 0.014965
0.36390 1.72475 8.05074 -0.002880 0.014248 0.004694
1.82057 0.54532 10.02986 -0.003554 -0.010612 0.004095
4.78112 3.04675 12.36359 0.000580 0.028732 -0.010508
1.53507 3.16827 9.99936 -0.000712 0.008702 0.009714
4.98714 5.65144 13.27251 -0.007983 -0.018686 -0.030321
2.99227 4.83811 11.56516 0.004574 -0.006631 0.009343
16.33588 1.43601 16.31555 0.004006 0.004309 -0.013292
16.82400 6.26491 0.11662 -0.001598 0.014962 0.000582
4.33042 8.28196 4.92557 0.002362 -0.012241 0.012172
5.63881 9.69839 3.00073 -0.016843 -0.002272 -0.002433
0.96531 5.37201 6.81247 0.010493 0.012816 0.032217
1.87806 5.71314 9.34916 0.004855 -0.001635 -0.002363
4.79874 8.32631 13.61180 -0.011759 -0.001136 -0.001190
0.09920 7.37400 8.21759 -0.005105 0.006477 0.003596
4.29389 14.67435 5.65631 -0.002740 -0.016004 0.019106
1.66351 14.75542 0.99221 0.003494 -0.001445 -0.009258
4.09391 0.15241 5.64799 0.002781 -0.016210 -0.009455
5.63372 16.07162 3.89153 -0.007370 0.016826 0.002839
3.02254 15.91936 3.42458 -0.002340 0.007353 -0.004193
3.10035 14.11532 7.99507 0.006891 -0.012933 0.006728
0.24682 13.49373 7.73225 0.004789 -0.003000 0.007113
1.13295 15.20853 9.51293 0.000352 -0.005525 0.004882
4.58598 0.35582 12.77386 0.005092 0.016541 0.001246
5.93763 15.75274 11.35302 0.006438 -0.003455 0.001140
17.02606 13.20325 16.38133 0.000433 -0.005223 0.003257
9.67267 2.90051 5.51251 0.001051 0.001480 -0.004021
8.39817 4.30082 3.35395 -0.000598 0.011148 0.002820
8.64834 1.36329 7.49662 -0.017340 -0.002213 0.016304
5.94341 1.25492 7.43114 0.009069 0.004468 0.012474
7.25404 0.32901 9.61236 -0.001055 -0.000812 -0.000346
10.19195 2.89771 13.23935 0.007577 0.049427 -0.059464
7.22528 2.92567 9.18687 0.001379 -0.001244 0.000994
9.18629 5.41720 13.47451 -0.041702 0.069714 0.056056
8.75154 4.13603 11.07149 0.035795 -0.010601 0.044961
6.28730 1.83115 14.19959 0.008602 0.000457 0.012383
6.87858 5.68386 1.36414 -0.005903 0.012316 0.005116
9.84852 8.70519 4.70199 -0.001208 -0.001590 0.001178
7.03633 8.42581 1.19271 0.007438 -0.004467 -0.006250
10.92138 10.34502 2.72065 -0.013434 0.000139 0.011940
8.28800 10.10698 3.11932 0.018295 0.007356 -0.000127
8.66714 6.99576 6.60283 -0.009205 0.000074 0.008099
7.88117 5.46164 8.77995 -0.002747 -0.015209 0.014130
10.13987 10.08519 13.85678 -0.006845 -0.092005 -0.002430
10.87080 12.66021 13.76090 -0.008094 -0.037000 -0.020564
11.34421 10.98522 11.69090 0.013775 0.001351 0.007666
8.82266 11.90539 12.28418 -0.016974 -0.006212 -0.021227
8.85346 6.92675 0.07505 0.030304 -0.012526 -0.041034
6.87773 11.19882 1.11177 -0.001806 -0.003130 -0.018134
10.28725 14.63081 5.60973 0.004165 -0.015925 0.015190
10.20319 0.22176 5.57485 -0.004540 -0.008836 -0.001813
10.69868 16.03819 3.22725 -0.002365 0.010701 0.008411
8.31938 15.94114 4.40784 0.015329 0.014409 0.012069
8.84010 13.39414 7.62270 0.004437 0.003772 0.001417
6.02867 14.04792 7.77974 -0.001453 0.005296 -0.004506
9.79685 15.12828 13.87801 -0.007251 0.037580 -0.030337
7.83507 14.95136 9.62244 -0.006182 0.005291 0.007611
9.36173 0.56057 14.14758 0.000494 -0.004591 0.003637
8.42068 16.39774 11.88526 -0.000702 -0.003393 -0.001508
5.80805 12.69788 15.66818 -0.040905 0.002700 -0.020105
11.64849 0.19022 0.75808 0.007580 0.002652 0.000276
13.23799 2.28611 0.49747 0.011832 0.007277 -0.001366
16.61673 4.09544 4.88365 -0.001414 0.009093 0.009943
12.64375 3.06576 10.04385 0.005437 0.020937 0.017267
0.21310 5.13657 11.40222 -0.001868 -0.008057 0.000025
14.53183 4.75962 11.35501 -0.013888 0.007628 -0.006597
11.18762 1.84096 15.73202 -0.013234 0.009228 -0.020689
14.28785 7.45654 0.99722 0.052395 -0.043354 0.000163
12.46845 9.26012 0.56775 0.000612 -0.010883 0.000497
16.44707 11.69385 6.05763 0.005417 -0.004905 0.000324
0.42494 10.56765 3.74136 0.003605 -0.007611 -0.016699
15.61581 6.14892 6.25093 0.001198 0.023287 0.040578
11.22864 7.81638 6.66651 -0.028065 -0.009083 -0.034687
15.28915 11.92325 14.47542 -0.005104 -0.011685 0.001051
16.28369 11.58682 12.04627 0.004043 0.001192 0.052970
13.67125 12.07756 12.17820 -0.005192 0.009430 0.000403
14.13268 8.39397 15.62153 0.012025 -0.001374 -0.016826
12.21074 6.87623 16.57498 -0.011227 0.007752 0.001265
14.59263 12.96135 7.69503 -0.000027 0.004616 0.009971
11.74825 13.35873 7.53556 -0.002528 -0.000406 -0.001518
12.97758 12.01324 9.58106 -0.000915 -0.006934 0.016789
13.53368 14.63141 9.46272 0.004726 0.003722 0.001720
15.89080 17.11940 13.99692 0.000016 0.005235 -0.008089
0.49210 16.26795 12.00234 -0.001389 -0.004253 -0.008848
15.16975 16.03503 11.43918 -0.002654 0.004746 -0.006210
14.21555 13.55933 16.18925 -0.000736 -0.004427 -0.002342
11.56826 14.22679 15.74208 0.021740 0.004266 0.000432
16.92938 4.80723 2.17849 0.001756 -0.018554 -0.003601
1.64686 1.01770 16.07088 -0.002104 0.007566 0.002366
3.94290 10.75145 4.52184 -0.004080 0.005160 -0.010433
0.22116 8.02626 10.20829 0.008594 -0.021380 0.008096
1.76011 7.67515 17.06387 0.003274 -0.000001 0.012095
16.11411 8.78950 9.18811 0.009303 -0.007609 -0.003254
6.99577 0.84575 16.44872 -0.001065 -0.001140 0.007409
5.94443 3.00939 16.45669 -0.004425 0.000214 -0.005636
10.72436 3.43737 3.35307 0.004684 0.015862 0.001370
8.36209 10.13874 10.60839 0.013792 -0.000866 -0.000569
7.05625 13.36102 0.45248 0.008069 0.009296 -0.016209
10.80114 16.89464 12.30848 -0.000921 0.018390 -0.007630
15.38344 4.13040 0.48093 -0.001751 0.001181 -0.002524
16.12676 3.83905 13.12525 -0.005220 0.008196 0.006437
0.61144 9.56660 6.04173 -0.000893 0.001489 0.008179
13.34952 10.76693 2.39649 0.007437 -0.013424 -0.001196
12.16131 7.67891 8.49287 -0.009263 -0.021647 -0.020494
12.59912 6.39165 7.33158 -0.005030 -0.000718 0.012395
13.17229 14.31018 4.15459 0.000006 0.001370 -0.006447
0.56200 15.54254 3.14138 0.000574 -0.019667 -0.000688
13.81328 12.17776 4.94484 0.005035 0.004225 0.011093
0.91643 1.01911 2.46119 0.004634 -0.017909 -0.009857
1.87242 3.64378 0.51277 -0.008671 -0.011474 -0.005412
3.26897 4.97911 6.03194 -0.006058 -0.014343 0.009710
2.81010 3.02040 7.31173 0.003741 0.018144 -0.023530
6.00988 6.13024 10.71864 0.014002 -0.001521 -0.020459
16.24544 9.78360 0.92362 -0.001563 -0.000024 -0.007003
2.42392 8.18218 2.64531 0.007197 0.000070 0.016154
2.25007 8.31322 6.69305 -0.002259 0.020486 -0.024463
2.92195 11.38636 13.75030 0.011529 0.003022 0.000778
5.82055 9.64625 11.70632 0.009556 0.011732 0.008174
0.60863 8.21752 14.61821 -0.001858 0.006723 0.010585
0.85834 12.59538 2.32898 0.003462 -0.008689 -0.005163
5.89529 14.92336 14.29858 0.003737 0.005530 0.006130
2.72325 14.49427 11.94170 0.003301 -0.025511 0.018713
3.10581 11.92308 16.42676 -0.016073 -0.006727 0.010314
10.75610 6.11334 3.71452 0.003259 0.024484 -0.005990
11.32334 5.51909 10.79679 -0.001997 0.028509 -0.034502
8.47290 3.94309 15.10069 0.007878 -0.001690 -0.013770
11.21101 11.13938 5.70447 -0.010983 0.003689 -0.003137
5.87536 8.39859 7.53038 -0.011717 -0.003681 -0.015174
6.82803 5.73354 15.51105 0.003132 0.008177 0.022326
6.43893 11.48727 9.28409 0.002497 0.013121 0.006999
9.40242 11.98642 15.69596 0.004671 -0.025293 0.011406
16.82315 1.10727 5.21865 -0.001578 0.006080 0.004626
15.22247 1.45710 2.68140 0.000179 0.009462 0.023531
14.58431 3.36978 8.04112 0.006615 0.021922 -0.016317
12.34933 1.82923 6.58523 0.004540 0.003953 0.007930
11.97413 16.74971 9.34563 -0.004335 0.012605 0.000785
15.92531 5.86936 14.53379 0.004397 -0.016248 0.000975
13.37152 0.94641 14.60997 -0.003600 0.019287 -0.016897
13.59779 9.24661 13.08959 -0.007763 0.003148 0.000828
11.59169 11.40358 16.52115 0.001523 0.023129 0.006324
15.16055 15.20224 5.90990 0.008695 -0.028333 -0.022452
12.41193 13.89409 2.08760 -0.002057 -0.023403 0.012742
16.70180 13.59641 13.18985 -0.001367 0.016954 0.006755
2.37714 1.04428 1.51525 0.003630 0.002060 -0.005670
1.05354 3.68777 16.10361 -0.003969 0.021832 -0.013161
3.53202 5.63577 4.43078 0.002398 0.016144 0.004456
3.93336 2.63387 8.59189 -0.004575 -0.013698 -0.020086
5.23639 4.96600 9.66186 -0.003607 0.007827 0.002079
16.57386 8.53738 2.08941 -0.000729 -0.011801 0.010618
3.27647 9.22189 1.52956 -0.001620 0.011556 -0.000481
3.21505 8.16917 8.14291 -0.009162 -0.023656 -0.022784
4.09062 11.95019 12.54832 0.000602 0.023779 -0.010816
7.17915 9.36020 12.72788 0.002458 -0.011826 0.014910
17.04684 9.64340 15.38167 -0.007058 0.007626 -0.018146
2.49764 12.22902 1.90441 0.006979 -0.000976 0.006221
4.32962 15.51445 14.77464 -0.005226 -0.008633 -0.005810
3.59243 14.93056 10.49331 -0.003372 0.013204 0.017107
3.69683 13.40195 17.09870 0.000021 -0.012252 -0.013429
11.46637 5.52864 5.19368 0.000418 -0.006449 0.001061
11.79832 5.77367 12.46913 0.004196 -0.027676 -0.031831
8.90976 3.13812 16.63817 -0.002329 -0.019231 -0.018624
9.62369 10.87323 6.35438 -0.004854 -0.016767 0.008412
5.29376 6.99228 8.34675 0.001254 -0.009259 0.014383
7.29796 7.34153 15.10896 0.005804 0.006830 -0.020088
6.03410 12.84512 10.31046 -0.005179 -0.001060 -0.000857
8.29208 12.73846 14.62175 -0.001094 0.007606 0.000457
15.12643 0.66702 5.33979 0.005518 0.007832 0.011355
16.31438 2.78265 2.38445 -0.002091 0.001129 -0.001930
15.12534 2.48899 9.43480 0.004596 -0.007881 -0.010381
11.59856 3.14034 7.43966 -0.011879 0.000122 -0.023797
12.11753 0.50892 10.77616 0.000407 -0.017124 0.003756
14.36093 6.01146 13.78089 0.006664 0.004301 0.000689
13.22051 16.53076 15.39589 0.005697 0.023272 0.017194
15.03987 9.05472 12.10891 -0.005817 0.024258 0.009551
10.81377 12.38034 0.56388 -0.006516 -0.003376 0.002093
16.47882 14.57080 4.89456 0.004162 0.011030 -0.014044
13.72161 14.84942 1.49539 -0.007289 -0.003475 -0.002047
0.21527 14.73407 14.32712 0.003823 -0.004435 0.003995
6.49541 4.21229 7.21165 0.001884 -0.007132 0.003581
7.38536 3.25694 6.02632 -0.003536 0.007244 0.009241
7.49765 5.01918 5.99864 0.004121 0.008810 -0.005258
3.58046 3.16570 15.11661 0.006495 -0.033596 -0.022986
2.49347 2.06143 14.22775 0.005198 -0.000330 0.007213
3.53715 1.43596 15.52610 -0.000424 -0.031414 0.035920
3.34880 7.08911 16.31270 0.006212 -0.023433 -0.035672
2.51677 6.48893 14.84377 -0.004912 0.004483 -0.007544
3.56702 5.40726 15.79826 -0.008307 -0.026083 0.019185
5.17000 8.95149 16.21094 0.010039 -0.029359 0.020411
4.92493 10.70120 16.39233 0.000342 -0.029958 -0.031403
3.63567 9.67607 15.70657 -0.001935 -0.006601 0.002237
0.39349 16.23186 6.43516 -0.005532 0.007635 -0.006425
2.07466 16.67336 6.79030 -0.003564 -0.000596 -0.009245
1.70453 15.30907 5.70422 -0.004871 0.015313 0.019458
6.23564 7.43157 3.57272 -0.005148 0.000805 -0.008465
7.08688 6.74756 4.96589 0.000157 -0.013672 0.003484
7.99038 7.41463 3.59854 0.004823 0.001500 -0.008295
6.97335 9.72611 16.17387 -0.000304 -0.003395 0.008859
7.77739 10.54578 14.80617 -0.001192 0.013314 0.003420
8.63887 10.23715 16.30633 0.011579 -0.006341 0.007264
7.23983 14.79614 1.24904 -0.001080 -0.005528 0.005507
6.73016 16.50203 1.03500 -0.007549 0.009691 -0.010143
8.46147 16.11882 1.36248 -0.004560 -0.000551 -0.002814
16.19139 15.93689 7.71952 -0.007726 0.018893 0.011841
15.68666 16.71440 9.21018 -0.000226 -0.019537 0.014512
14.52735 16.51711 7.88010 -0.003104 0.002036 0.002999
12.24491 4.41570 2.50593 -0.006555 -0.010145 0.003090
13.64076 5.53773 2.39490 -0.009057 -0.034937 -0.024682
12.65347 5.17964 0.95020 -0.013278 0.015396 -0.020757
16.97491 15.76786 16.83301 0.005010 -0.006534 0.005675
15.30402 15.13985 16.89211 0.002071 -0.006945 0.006994
15.75010 16.50812 0.68522 0.003521 -0.018556 -0.009980
14.28170 2.06904 12.58390 0.004888 -0.005752 0.002961
13.45537 3.12565 13.75746 -0.001569 -0.020884 -0.023184
12.50418 1.94464 12.83089 -0.004766 -0.014597 0.009470
0.94058 7.54989 4.66450 -0.005847 -0.014196 -0.017228
1.39513 6.09007 3.75145 -0.007938 0.011389 0.007221
16.94638 6.83313 3.50427 -0.006924 0.009563 -0.012832
14.58057 9.92164 4.15562 -0.007873 0.020030 -0.014135
15.37186 8.38144 4.55816 0.001403 0.032357 0.019180
14.62111 9.35418 5.83779 -0.004442 -0.005050 0.001994
11.36261 14.40533 10.28844 0.007412 0.035458 -0.025057
10.39745 12.94360 10.12919 0.007126 0.019712 0.007330
10.44930 13.78710 11.67416 0.011354 -0.004233 -0.015955
15.69942 13.92552 2.30037 0.010319 0.018025 -0.017321
16.04756 12.31776 2.96572 0.002537 0.000490 0.010336
14.59731 12.55876 1.98483 0.010144 0.019834 0.026425
13.41675 14.44710 12.74905 0.006486 -0.027214 0.024837
13.03201 16.15940 13.00514 -0.000548 -0.028279 -0.029762
11.80031 15.06292 12.38170 0.000118 -0.004432 0.000938
3.47454 11.67211 6.32834 0.006157 0.010896 0.006840
5.24662 11.61910 6.14384 -0.006424 0.018291 0.012356
4.50625 11.47682 7.75916 0.001522 -0.032882 0.024858
9.17607 8.08391 9.43947 -0.005202 -0.002180 -0.001460
8.09416 9.21572 8.60160 -0.001534 0.029850 -0.016120
7.49543 8.24892 9.96877 0.000642 -0.008373 -0.006693
13.36033 16.45249 4.07926 0.007343 -0.024382 0.027854
14.23740 17.03278 2.65403 -0.001467 0.000149 -0.002370
12.98414 0.91180 3.38034 0.000940 -0.027860 -0.018585
13.68440 3.96522 6.21298 0.008454 -0.013264 -0.017069
13.68348 4.76990 4.64561 -0.006215 0.029064 -0.020181
12.90219 3.17890 4.81450 0.006076 0.011895 0.008224
15.82468 6.70323 7.03829 -0.006301 -0.031076 -0.039462
11.00927 6.35263 8.16851 -0.012201 -0.017996 0.016954
0.67757 9.24750 8.97214 0.003061 -0.006389 -0.012042
16.11981 11.89082 11.13951 -0.002489 0.016312 -0.040099
10.12518 9.21011 13.43214 0.002843 0.058774 0.033433
9.13083 6.47812 16.43137 -0.017933 0.025829 0.044670
15.03204 6.92276 0.65430 -0.042682 0.027484 0.021539
10.67200 7.75165 15.45583 0.001244 -0.002863 -0.012528
12.04849 7.12369 14.49521 0.005556 0.009117 -0.003079
10.89277 5.98802 15.22352 0.006843 0.001053 0.018603
-----------------------------------------------------------------------------------
total drift: 0.071565 -0.024833 0.069340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3891588842 eV
energy without entropy= -2279.4132487468 energy(sigma->0) = -2279.39718884
d Force = 0.2387377E-02[-0.160E-02, 0.638E-02] d Energy = 0.2404402E-02-0.170E-04
d Force =-0.3121955E+01[-0.313E+01,-0.311E+01] d Ewald =-0.3121954E+01-0.152E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002404 1 .order -0.002387 -0.006377 0.001602
(g-gl).g = 0.470E-02 g.g = 0.853E-02 gl.gl = 0.259E-01
g(Force) = 0.853E-02 g(Stress)= 0.000E+00 ortho =-0.192E-03
gamma = 0.18140
trial = 0.75030
opt step = 0.59965 (harmonic = 0.59965) maximal distance =0.00120350
next E = -2279.389303 (d E = -0.00255)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1260498E-03 (-0.2205193E-02)
number of electron 1204.0000356 magnetization
augmentation part 54.0288394 magnetization
free energy = -0.227938928913E+04 energy without entropy= -0.227941333753E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3577826E-04 (-0.5463996E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0288470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9062
0.9062
free energy = -0.227938932491E+04 energy without entropy= -0.227941336585E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.9119103E-05 (-0.1874573E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0288470 magnetization
free energy = -0.227938931579E+04 energy without entropy= -0.227941334163E+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 -89.4952 2 -89.9773 3 -90.3026 4 -88.6677 5 -89.6371
6 -88.8990 7 -90.0162 8 -89.2695 9 -89.2563 10 -88.8318
11 -89.0631 12 -88.8602 13 -89.4053 14 -88.7328 15 -88.5794
16 -89.8752 17 -89.9092 18 -90.1421 19 -91.0070 20 -89.6104
21 -88.6480 22 -89.4795 23 -89.0036 24 -88.1919 25 -90.1255
26 -89.0472 27 -89.2895 28 -90.0624 29 -89.1022 30 -89.1714
31 -87.6771 32 -89.1494 33 -89.3319 34 -89.1636 35 -90.0118
36 -88.8404 37 -88.5379 38 -89.2818 39 -87.9534 40 -90.6571
41 -91.3677 42 -90.9541 43 -90.1153 44 -88.9812 45 -89.8630
46 -89.1908 47 -90.1157 48 -88.5495 49 -90.4976 50 -89.1462
51 -88.8835 52 -89.3188 53 -88.5681 54 -89.3742 55 -89.4693
56 -89.2731 57 -89.2348 58 -88.9816 59 -89.0421 60 -89.3932
61 -89.4689 62 -89.4808 63 -89.7245 64 -89.7813 65 -88.0753
66 -90.4224 67 -90.2076 68 -89.3034 69 -89.8217 70 -54.0374
71 -54.2581 72 -52.8434 73 -53.4214 74 -52.8609 75 -53.3303
76 -53.0838 77 -53.0669 78 -54.7512 79 -52.7244 80 -52.9573
81 -53.3670 82 -53.2276 83 -52.8874 84 -52.8371 85 -53.0927
86 -53.2066 87 -52.2560 88 -52.4816 89 -53.6704 90 -53.0856
91 -52.8091 92 -53.3698 93 -51.8710 94 -53.3738 95 -54.2046
96 -52.8657 97 -53.4189 98 -53.1007 99 -53.3735 100 -53.2728
101 -54.3877 102 -53.1360 103 -53.0815 104 -53.1456 105 -53.3739
106 -53.3371 107 -52.5670 108 -52.8807 109 -52.7215 110 -52.5251
111 -53.1305 112 -52.4189 113 -51.5718 114 -54.5236 115 -52.8315
116 -53.7407 117 -53.1704 118 -52.6530 119 -53.3487 120 -52.8761
121 -52.7862 122 -53.1582 123 -52.6504 124 -53.1192 125 -52.6322
126 -53.6056 127 -53.3884 128 -54.0754 129 -75.2985 130 -75.0417
131 -75.3009 132 -75.4254 133 -75.0660 134 -75.3816 135 -74.9260
136 -75.2345 137 -75.7005 138 -76.5119 139 -75.1764 140 -74.9342
141 -75.5668 142 -75.5518 143 -74.6249 144 -75.6774 145 -75.9673
146 -75.6483 147 -75.9725 148 -77.2740 149 -76.0846 150 -75.5380
151 -75.5264 152 -75.3357 153 -75.1278 154 -75.2098 155 -75.5448
156 -75.5392 157 -75.2859 158 -75.6339 159 -75.5721 160 -75.4247
161 -74.3888 162 -75.1661 163 -71.5469 164 -74.4332 165 -74.9901
166 -74.9908 167 -75.3320 168 -74.8434 169 -75.4016 170 -75.0164
171 -75.2505 172 -74.8902 173 -75.2478 174 -74.9214 175 -75.1510
176 -75.1244 177 -74.6786 178 -73.5202 179 -76.0603 180 -76.0097
181 -76.1053 182 -77.2545 183 -75.6451 184 -75.5325 185 -75.1775
186 -75.4069 187 -75.0846 188 -75.3811 189 -74.1663 190 -75.8327
191 -76.4998 192 -75.7189 193 -74.8961 194 -75.5001 195 -75.0275
196 -75.4001 197 -75.4732 198 -75.4198 199 -75.5042 200 -75.3631
201 -75.2713 202 -75.1226 203 -75.4814 204 -75.4063 205 -75.4312
206 -75.3581 207 -75.1766 208 -75.6279 209 -75.5916 210 -75.3840
211 -75.4256 212 -75.5161 213 -75.3699 214 -75.3330 215 -75.5327
216 -75.1640 217 -36.7752 218 -35.8204 219 -35.1577 220 -36.9833
221 -35.7655 222 -37.0719 223 -35.1521 224 -35.0578 225 -35.4545
226 -34.9179 227 -33.9524 228 -35.2880 229 -37.6345 230 -35.2315
231 -35.4274 232 -35.4162 233 -36.6484 234 -36.6400 235 -35.6083
236 -36.0078 237 -35.4099 238 -37.6585 239 -37.9894 240 -36.9259
241 -37.1783 242 -36.7187 243 -37.0861 244 -37.0194 245 -37.0322
246 -36.5745 247 -36.7980 248 -37.2263 249 -37.0859 250 -36.5640
251 -36.8943 252 -36.9133 253 -37.0934 254 -36.2024 255 -36.1360
256 -36.8645 257 -37.0007 258 -36.4573 259 -37.1333 260 -36.0762
261 -37.3408 262 -38.0737 263 -36.8634 264 -37.2448 265 -36.9860
266 -37.1129 267 -37.1601 268 -37.0150 269 -36.8385 270 -37.2088
271 -37.3004 272 -36.9510 273 -37.7392 274 -37.9494 275 -36.9703
276 -37.1810 277 -36.8317 278 -37.2315 279 -36.9567 280 -37.0466
281 -36.4978 282 -36.6119 283 -37.2440 284 -37.0868 285 -36.7362
286 -36.8070 287 -36.8235 288 -37.1152 289 -36.1687 290 -36.6158
291 -36.8837 292 -37.0033 293 -36.3686 294 -37.0641 295 -36.1019
296 -37.3996 297 -38.2327 298 -36.9036 299 -37.1139 300 -36.9265
301 -37.1210 302 -37.2670 303 -37.0129 304 -36.9995 305 -37.1735
306 -37.4074 307 -37.1668 308 -36.5686 309 -36.5464 310 -36.6605
311 -36.7728 312 -36.7190 313 -36.8053 314 -36.5904 315 -36.6135
316 -36.6613 317 -36.3218 318 -36.1801 319 -36.5051 320 -37.0574
321 -36.9605 322 -37.1364 323 -36.3381 324 -36.4446 325 -36.4132
326 -35.5305 327 -35.5141 328 -35.5051 329 -37.6823 330 -38.0633
331 -38.0245 332 -36.8530 333 -36.7164 334 -36.8323 335 -37.5686
336 -37.4345 337 -37.1860 338 -37.1288 339 -37.1222 340 -37.2904
341 -36.4993 342 -36.5815 343 -36.4607 344 -37.1581 345 -37.2108
346 -37.2474 347 -36.6584 348 -36.6717 349 -36.6324 350 -36.6921
351 -36.5945 352 -36.5398 353 -37.0047 354 -36.9455 355 -36.9145
356 -36.5386 357 -36.6284 358 -36.4882 359 -36.8445 360 -36.8617
361 -37.0075 362 -36.4314 363 -36.5282 364 -36.5043 365 -37.4030
366 -37.6010 367 -37.5267 368 -37.1336 369 -37.2073 370 -37.3169
371 -39.1961 372 -36.7064 373 -37.0072 374 -39.7547 375 -39.5458
376 -38.9467 377 -39.7333 378 -36.3426 379 -36.5033 380 -36.2113
E-fermi : 0.7740 XC(G=0): -7.1987 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6457 2.00000
2 -21.2091 2.00000
3 -20.6521 2.00000
4 -20.5160 2.00000
5 -20.5044 2.00000
6 -20.4022 2.00000
7 -20.3394 2.00000
8 -20.2701 2.00000
9 -20.2442 2.00000
10 -20.2154 2.00000
11 -20.1891 2.00000
12 -20.1583 2.00000
13 -20.1423 2.00000
14 -20.1086 2.00000
15 -20.1012 2.00000
16 -20.0756 2.00000
17 -20.0195 2.00000
18 -19.9226 2.00000
19 -19.8749 2.00000
20 -19.8340 2.00000
21 -19.8023 2.00000
22 -19.7761 2.00000
23 -19.7405 2.00000
24 -19.7244 2.00000
25 -19.6978 2.00000
26 -19.6711 2.00000
27 -19.6632 2.00000
28 -19.6378 2.00000
29 -19.6214 2.00000
30 -19.6167 2.00000
31 -19.5856 2.00000
32 -19.5621 2.00000
33 -19.5152 2.00000
34 -19.4804 2.00000
35 -19.4675 2.00000
36 -19.4490 2.00000
37 -19.4190 2.00000
38 -19.3990 2.00000
39 -19.3521 2.00000
40 -19.3374 2.00000
41 -19.3108 2.00000
42 -19.3005 2.00000
43 -19.2828 2.00000
44 -19.2731 2.00000
45 -19.2373 2.00000
46 -19.2269 2.00000
47 -19.1931 2.00000
48 -19.1852 2.00000
49 -19.1789 2.00000
50 -19.1467 2.00000
51 -19.1355 2.00000
52 -19.1233 2.00000
53 -19.1110 2.00000
54 -19.0888 2.00000
55 -19.0651 2.00000
56 -19.0492 2.00000
57 -19.0335 2.00000
58 -19.0202 2.00000
59 -19.0094 2.00000
60 -18.9818 2.00000
61 -18.9660 2.00000
62 -18.9539 2.00000
63 -18.9469 2.00000
64 -18.9332 2.00000
65 -18.9061 2.00000
66 -18.8669 2.00000
67 -18.8618 2.00000
68 -18.8578 2.00000
69 -18.8527 2.00000
70 -18.7963 2.00000
71 -18.7936 2.00000
72 -18.7832 2.00000
73 -18.7688 2.00000
74 -18.7329 2.00000
75 -18.7030 2.00000
76 -18.6664 2.00000
77 -18.6472 2.00000
78 -18.6244 2.00000
79 -18.6129 2.00000
80 -18.5791 2.00000
81 -18.4870 2.00000
82 -18.3605 2.00000
83 -18.3410 2.00000
84 -18.3082 2.00000
85 -18.0424 2.00000
86 -17.9781 2.00000
87 -17.1783 2.00000
88 -15.1703 2.00000
89 -13.6231 2.00000
90 -13.5447 2.00000
91 -13.2398 2.00000
92 -13.0470 2.00000
93 -12.9548 2.00000
94 -12.8523 2.00000
95 -12.7721 2.00000
96 -12.7394 2.00000
97 -12.7329 2.00000
98 -12.6779 2.00000
99 -12.6256 2.00000
100 -12.5659 2.00000
101 -12.5281 2.00000
102 -12.4898 2.00000
103 -12.4658 2.00000
104 -12.4252 2.00000
105 -12.4033 2.00000
106 -12.3753 2.00000
107 -12.3434 2.00000
108 -12.3160 2.00000
109 -12.2927 2.00000
110 -12.2749 2.00000
111 -12.2314 2.00000
112 -12.2244 2.00000
113 -12.1983 2.00000
114 -12.1473 2.00000
115 -12.1418 2.00000
116 -12.1110 2.00000
117 -12.1057 2.00000
118 -12.0677 2.00000
119 -12.0495 2.00000
120 -11.9985 2.00000
121 -11.9841 2.00000
122 -11.9467 2.00000
123 -11.9198 2.00000
124 -11.9134 2.00000
125 -11.8882 2.00000
126 -11.8688 2.00000
127 -11.8472 2.00000
128 -11.8333 2.00000
129 -11.8295 2.00000
130 -11.7783 2.00000
131 -11.7567 2.00000
132 -11.7290 2.00000
133 -11.7199 2.00000
134 -11.6832 2.00000
135 -11.6200 2.00000
136 -11.6035 2.00000
137 -11.5942 2.00000
138 -11.5810 2.00000
139 -11.5245 2.00000
140 -11.5143 2.00000
141 -11.4597 2.00000
142 -11.4122 2.00000
143 -11.3953 2.00000
144 -11.3240 2.00000
145 -11.1618 2.00000
146 -11.0582 2.00000
147 -11.0452 2.00000
148 -10.6311 2.00000
149 -10.4757 2.00000
150 -10.3783 2.00000
151 -10.1422 2.00000
152 -10.0927 2.00000
153 -10.0600 2.00000
154 -9.8814 2.00000
155 -9.8305 2.00000
156 -9.8164 2.00000
157 -9.7757 2.00000
158 -9.6478 2.00000
159 -9.5937 2.00000
160 -9.4827 2.00000
161 -9.4729 2.00000
162 -9.3984 2.00000
163 -9.3770 2.00000
164 -9.3310 2.00000
165 -9.3023 2.00000
166 -9.1983 2.00000
167 -9.1790 2.00000
168 -9.1607 2.00000
169 -9.0734 2.00000
170 -8.9834 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.240 0.003 0.016 -0.020 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 1009.63688 1009.63688 1009.63688
Ewald -5180.10804 -8314.76509 -4968.00423 650.19315 -1755.90344 948.02342
Hartree 13028.03206 10473.25143 12498.77994 416.94306 -1771.92174 456.88736
E(xc) -4966.83935 -4968.50247 -4965.58067 1.46872 0.73551 1.38781
Local -22801.25953-17157.22140-22404.87622 -1033.26703 3582.71322 -1329.94872
n-local -577.63920 -581.20442 -541.74382 -12.39773 -3.03743 6.71761
augment 254.65951 256.66310 245.83366 0.62671 -2.56865 -5.08560
Kinetic 19037.27896 19121.14710 18898.35404 -20.39854 -48.23198 -105.02333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.2387074 -160.9948777 -227.6004232 3.1683322 1.7854939 -27.0414558
in kB -62.3312158 -51.1367334 -72.2926240 1.0063560 0.5671257 -8.5891659
external PRESSURE = -61.9201911 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.340E+02 -.172E+02 -.138E+02 -.372E+02 0.186E+02 0.182E+02 0.320E+01 -.149E+01 -.440E+01 0.659E-04 0.205E-03 0.294E-03
-.251E+02 -.358E+02 0.105E+02 0.274E+02 0.402E+02 -.127E+02 -.228E+01 -.435E+01 0.219E+01 -.122E-03 -.265E-03 0.292E-03
-.278E+02 0.263E+02 -.376E+01 0.318E+02 -.299E+02 0.485E+01 -.400E+01 0.356E+01 -.108E+01 -.240E-04 0.425E-03 0.198E-03
0.181E+02 0.289E+02 0.211E+02 -.212E+02 -.313E+02 -.249E+02 0.317E+01 0.238E+01 0.378E+01 -.179E-03 0.167E-03 -.221E-03
-.270E+02 0.291E+02 -.256E+02 0.297E+02 -.334E+02 0.277E+02 -.270E+01 0.427E+01 -.208E+01 -.213E-03 -.186E-03 -.118E-03
-.403E+01 -.431E+02 -.338E+02 0.480E+01 0.472E+02 0.371E+02 -.771E+00 -.412E+01 -.327E+01 0.313E-03 0.164E-03 0.402E-03
0.343E+02 -.362E+01 -.290E+01 -.399E+02 0.235E+01 0.317E+01 0.562E+01 0.127E+01 -.268E+00 0.844E-04 -.696E-03 -.767E-04
0.426E+02 0.300E+02 0.159E+02 -.474E+02 -.316E+02 -.182E+02 0.475E+01 0.157E+01 0.229E+01 -.220E-03 -.198E-03 0.280E-03
-.347E+02 0.280E+02 0.280E+02 0.388E+02 -.298E+02 -.312E+02 -.405E+01 0.182E+01 0.321E+01 0.283E-03 -.256E-03 0.136E-03
0.581E+01 0.473E+02 -.481E+02 -.546E+01 -.498E+02 0.529E+02 -.354E+00 0.248E+01 -.473E+01 -.934E-04 0.549E-05 -.238E-03
-.534E+02 -.863E+01 -.299E+02 0.584E+02 0.794E+01 0.317E+02 -.506E+01 0.682E+00 -.179E+01 0.146E-04 0.188E-03 -.182E-03
0.363E+01 -.534E+02 0.141E+02 -.383E+01 0.583E+02 -.164E+02 0.196E+00 -.486E+01 0.231E+01 0.870E-04 -.313E-03 0.993E-04
0.298E+02 -.139E+02 -.450E+02 -.329E+02 0.141E+02 0.493E+02 0.313E+01 -.129E+00 -.440E+01 0.977E-04 0.155E-03 -.237E-03
-.160E+02 0.202E+02 -.436E+02 0.165E+02 -.231E+02 0.482E+02 -.514E+00 0.290E+01 -.462E+01 -.143E-04 -.302E-04 -.543E-03
-.527E+02 0.303E+01 0.965E+01 0.575E+02 -.310E+01 -.121E+02 -.479E+01 0.686E-01 0.242E+01 -.133E-03 -.387E-03 0.175E-03
0.886E+01 -.454E+02 -.188E+02 -.102E+02 0.504E+02 0.201E+02 0.138E+01 -.499E+01 -.136E+01 -.847E-04 -.324E-04 0.118E-03
0.107E+02 -.224E+02 -.428E+02 -.111E+02 0.233E+02 0.481E+02 0.388E+00 -.955E+00 -.540E+01 0.289E-03 0.157E-03 -.116E-04
0.100E+02 -.533E+02 0.197E+02 -.104E+02 0.583E+02 -.220E+02 0.400E+00 -.491E+01 0.232E+01 0.340E-03 -.494E-03 0.256E-03
0.343E+02 0.184E+02 0.170E+02 -.385E+02 -.214E+02 -.185E+02 0.423E+01 0.292E+01 0.151E+01 0.551E-04 0.243E-03 -.914E-04
0.231E+02 -.578E+02 -.645E+02 -.216E+02 0.623E+02 0.708E+02 -.148E+01 -.447E+01 -.635E+01 0.168E-03 -.266E-03 0.127E-03
0.802E+01 0.237E+02 -.406E+02 -.118E+02 -.270E+02 0.430E+02 0.379E+01 0.334E+01 -.238E+01 0.226E-03 -.109E-03 0.881E-05
-.338E+02 -.596E+02 -.104E+02 0.372E+02 0.639E+02 0.928E+01 -.342E+01 -.429E+01 0.113E+01 0.220E-04 0.787E-05 -.148E-03
-.221E+02 -.209E+01 0.910E+02 0.209E+02 0.473E+01 -.989E+02 0.118E+01 -.263E+01 0.780E+01 0.180E-03 0.315E-03 0.360E-03
0.220E+01 0.102E+03 0.410E+02 -.234E+01 -.110E+03 -.443E+02 0.140E+00 0.755E+01 0.336E+01 0.706E-04 0.211E-03 0.476E-03
-.290E+02 0.486E+02 0.638E+02 0.315E+02 -.527E+02 -.705E+02 -.257E+01 0.409E+01 0.668E+01 0.115E-03 0.257E-03 0.179E-03
-.573E+02 0.478E+02 0.108E+02 0.635E+02 -.522E+02 -.133E+02 -.619E+01 0.440E+01 0.260E+01 -.218E-03 -.926E-04 -.149E-03
0.371E+02 -.315E+02 0.122E+02 -.409E+02 0.357E+02 -.118E+02 0.388E+01 -.415E+01 -.387E+00 0.222E-03 0.335E-03 0.251E-03
-.207E+02 -.263E+01 0.602E+02 0.238E+02 0.353E+01 -.646E+02 -.310E+01 -.888E+00 0.448E+01 0.219E-03 0.261E-03 0.368E-03
0.188E+02 0.429E+02 0.102E+02 -.216E+02 -.479E+02 -.113E+02 0.281E+01 0.497E+01 0.104E+01 0.474E-03 0.701E-04 0.614E-03
-----------------------------------------------------------------------------------------------
-.182E+02 0.148E+02 0.257E+02 -.711E-12 -.924E-12 -.592E-12 0.183E+02 -.148E+02 -.257E+02 -.326E-01 0.210E-01 0.382E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68438 1.52192 17.07143 -0.007088 0.002789 -0.004230
4.51047 1.48795 6.59657 -0.007377 0.008046 0.002884
16.87451 4.72236 0.69935 -0.000247 -0.008459 0.005175
5.33610 4.13645 5.06664 -0.014374 -0.013937 0.010065
1.69929 1.83812 9.01019 -0.003516 -0.007106 -0.009560
4.82105 1.82837 13.46267 -0.005546 -0.013437 0.010763
1.63910 4.69016 10.62455 -0.002687 0.000703 -0.002772
4.62623 4.64794 12.00535 -0.003162 -0.002722 0.007182
0.30404 7.92693 17.02740 -0.001429 -0.000499 0.003999
4.34614 7.14274 6.16975 -0.001798 0.011573 -0.008484
1.16330 10.23748 2.25618 -0.004751 0.002780 0.003230
4.20757 9.49884 3.78390 0.016353 -0.010456 -0.013319
1.47827 6.46360 7.95190 -0.005636 -0.004418 -0.002421
4.95596 6.87177 14.44149 -0.005084 0.018445 0.009608
5.08453 10.01370 13.88481 0.003231 0.013997 0.001502
1.38316 13.25320 0.08359 -0.002178 0.004037 -0.003371
4.49225 13.79430 7.09053 -0.005688 0.008046 -0.003965
1.69053 15.88613 2.23417 0.000430 0.003396 0.006973
4.13492 15.99839 4.69137 0.004297 0.014069 -0.003730
1.47577 14.61229 8.01765 -0.011208 -0.011487 -0.005879
4.43257 13.06093 14.81932 0.022458 0.002334 0.012595
1.60860 16.20798 10.76455 -0.002063 0.003509 -0.001209
4.64716 15.89810 12.41457 -0.004280 -0.007463 0.002766
6.90756 2.14351 15.70034 0.000722 -0.019852 0.000379
9.98338 1.60857 6.54593 0.005702 0.012477 -0.002230
7.06028 5.24037 2.96015 0.001583 0.010337 -0.006098
9.74704 4.07063 4.29011 0.000968 -0.007234 0.012247
7.27055 1.47832 8.43575 -0.001107 -0.014162 -0.005190
9.87974 2.07255 14.62518 -0.001268 -0.027393 0.036412
7.52150 4.35776 10.00816 -0.022969 0.017854 -0.029010
9.80587 4.40439 12.44800 0.051138 -0.081064 -0.074939
7.22394 7.00124 0.34614 -0.011264 0.006173 0.006143
9.98523 7.35936 5.67793 0.010478 0.016100 -0.002146
6.98754 9.88764 2.04124 -0.007410 0.008840 -0.016057
9.74002 10.18045 3.91252 -0.009930 -0.003471 -0.016167
7.64926 6.87503 7.91862 0.006229 -0.003092 0.001627
7.64200 11.20256 11.34594 0.008860 0.016562 0.010942
10.27158 11.40639 12.89337 -0.005110 0.031821 0.031538
7.18860 12.23214 16.63789 -0.006987 -0.025261 0.011136
10.24613 13.26171 6.62324 0.003776 0.014275 0.002624
7.11937 15.97526 3.37394 -0.004811 0.000060 -0.020177
9.99204 15.99809 4.73965 0.000920 0.009201 -0.004703
7.47273 13.66779 8.65309 -0.006497 -0.005752 -0.001053
10.23160 13.82231 14.80822 -0.008465 -0.005784 0.002271
7.35980 16.16367 10.64519 -0.008822 0.003224 0.002786
9.58646 16.53827 13.05620 0.006617 -0.018866 0.007767
12.34216 1.19451 16.72093 0.001126 -0.003290 0.004212
15.96932 1.33378 7.53298 -0.002223 0.008982 0.004410
14.06915 3.25631 1.49702 -0.000173 -0.006401 -0.001650
15.38492 3.00465 4.66267 -0.002161 0.005590 0.002930
12.91579 1.82179 8.96880 0.008814 -0.003008 -0.011805
15.45999 0.19031 15.57503 -0.000172 -0.005407 -0.003167
13.02736 3.89394 11.44206 0.016123 -0.009137 -0.009792
15.90079 5.04835 12.27975 0.007190 -0.013720 0.007557
13.26437 8.06631 16.98607 -0.012654 0.001559 0.000812
16.99775 5.53098 5.59523 -0.009138 -0.006327 -0.010813
12.13616 10.55633 1.56493 0.002919 0.008776 -0.008554
16.79791 10.32213 5.19002 -0.000372 -0.004074 0.009586
15.29583 8.20525 14.41450 -0.010429 0.002155 0.008103
12.36245 12.16896 11.12849 -0.003814 0.004931 0.011539
14.92972 11.30214 12.97148 0.007931 0.009704 -0.006478
12.62989 13.61646 16.86439 -0.006733 -0.003724 -0.002337
16.03760 13.09099 6.83354 -0.000766 0.007081 -0.001222
11.95448 16.26403 2.05902 -0.002081 0.002958 -0.008078
14.36051 13.42856 4.34388 -0.005887 -0.007480 -0.000568
13.17804 13.28017 8.52359 0.010472 -0.006380 0.003732
15.66319 13.31869 15.30918 -0.002079 0.004291 0.004768
13.64266 15.79783 10.71916 -0.001839 -0.004884 0.000829
16.18640 15.98366 12.77779 -0.002095 -0.005489 -0.001139
1.37113 0.57102 1.55512 -0.007852 -0.004809 0.004151
0.90461 3.41515 0.02575 -0.001311 0.000752 0.004027
4.03751 5.44376 5.39272 0.002896 0.000999 0.006722
3.22566 2.16258 7.87865 0.004819 -0.000406 0.009905
5.82221 5.04650 10.59840 0.004684 0.003149 0.000331
17.05210 9.11834 1.28016 -0.000655 0.002466 -0.000809
2.78288 9.22109 2.52179 -0.005681 0.002656 -0.002365
2.83255 7.58290 7.28644 0.005000 -0.000002 0.013805
17.14621 8.41112 9.20107 -0.006993 0.000765 -0.016049
3.99570 11.59350 13.58717 -0.001923 0.004835 0.003477
6.45214 10.15687 12.47031 -0.003963 0.002456 -0.004439
16.95275 8.54323 15.30205 0.002911 -0.002777 0.003952
1.45287 12.03468 1.58450 -0.008047 0.003510 0.000868
4.82147 14.84510 14.03796 -0.009639 0.004079 -0.001524
3.14824 15.36525 11.40819 0.005069 0.002187 -0.015592
3.04955 13.02240 16.27912 -0.002016 0.006156 -0.004249
10.48792 5.77338 4.73579 0.003956 0.003570 0.002190
11.52906 4.98539 11.74154 -0.009624 0.013356 0.014704
8.57086 2.95688 15.60399 0.005735 0.000827 -0.003400
10.16023 11.47703 5.59775 0.006920 0.002835 0.004822
5.82363 7.29367 7.41866 -0.003366 0.002572 0.003425
6.50901 6.78805 15.65535 -0.000018 -0.006992 -0.005445
6.90020 12.28947 9.89616 0.003257 -0.001058 -0.004330
8.82298 12.92143 15.58318 0.010343 0.004986 -0.003751
15.85271 1.45383 5.62050 -0.003344 -0.002935 0.000120
15.29722 2.55159 2.74701 -0.004535 -0.003819 -0.000964
14.67661 2.34292 8.43114 0.002374 -0.006976 0.006621
11.65980 2.03262 7.42981 0.000958 -0.003945 0.002818
12.71548 0.15288 9.91296 0.002118 -0.003838 -0.000176
15.40877 6.37191 13.68929 -0.005230 -0.002800 -0.000027
13.58498 0.40984 15.54976 0.007064 -0.001577 0.003844
11.76759 7.01094 7.71128 0.027750 0.006464 0.014165
14.68875 9.43400 13.08625 0.006666 -0.002536 -0.004900
11.79439 11.93736 0.29365 0.006797 -0.001860 -0.001058
15.59770 14.28675 5.48875 0.000566 0.013922 0.009348
12.64768 14.65073 1.31884 0.006733 0.007717 -0.003695
16.40622 14.41911 13.86936 -0.007026 -0.004496 -0.004072
6.81414 4.18197 6.16402 -0.002401 -0.011723 0.005902
3.48307 2.15261 14.69796 0.004771 0.018474 -0.017029
3.44260 6.43909 15.43501 0.001954 0.020639 0.011647
4.73032 9.84122 15.74901 0.003577 0.019231 0.004097
1.39240 15.83326 6.62097 0.008224 -0.002279 -0.003859
7.10037 6.83530 3.87776 0.000031 -0.009716 -0.005396
7.65781 10.52388 15.89656 -0.005320 -0.001476 -0.003181
7.42117 15.85278 1.59071 0.008450 0.000346 0.014787
15.57695 16.74428 8.11637 0.008634 -0.008901 -0.000629
13.08075 4.75341 1.87025 0.010027 0.005015 0.013410
15.91459 16.04174 16.86961 -0.004290 0.003731 0.003264
13.35753 2.63264 12.77736 -0.001055 0.013094 0.006195
0.56285 6.60177 4.25627 0.016164 0.008863 0.001041
15.20193 9.41053 4.90489 0.011337 -0.013098 0.009884
11.05900 13.50139 10.81438 -0.009320 -0.016339 0.009412
15.24055 13.02781 2.73896 -0.015586 -0.008812 -0.003589
12.85684 15.29858 12.33933 -0.003487 0.015563 0.002250
4.42669 11.97535 6.78103 0.001236 0.003096 -0.011284
8.14563 8.22966 9.08280 -0.000387 -0.014657 0.006735
13.25942 17.03150 3.15276 -0.000861 0.015184 -0.016565
13.76052 3.78917 5.13363 -0.004707 -0.019867 0.007042
11.41436 6.94264 15.37916 -0.002178 0.006291 0.016442
4.67381 2.63894 5.42308 0.001046 0.018754 -0.007923
5.78559 4.28291 3.46020 -0.007272 0.006931 0.014513
0.36393 1.72458 8.05072 -0.002282 0.015652 0.004547
1.82061 0.54529 10.02990 -0.004009 -0.007213 0.002159
4.78110 3.04682 12.36350 0.001192 0.021786 -0.005971
1.53509 3.16827 9.99935 -0.000991 0.008064 0.009180
4.98724 5.65129 13.27239 -0.008247 -0.011908 -0.022211
2.99231 4.83818 11.56507 0.003536 -0.006744 0.009893
16.33584 1.43596 16.31571 0.004699 0.005311 -0.014054
16.82406 6.26501 0.11655 -0.002409 0.009265 0.002344
4.33038 8.28194 4.92562 0.002597 -0.009477 0.009215
5.63875 9.69842 3.00082 -0.013628 -0.002605 -0.003247
0.96551 5.37198 6.81246 0.003646 0.010648 0.025498
1.87804 5.71322 9.34919 0.004123 -0.003328 -0.002035
4.79885 8.32621 13.61171 -0.012175 -0.000975 0.001316
0.09927 7.37403 8.21772 -0.005275 0.003642 -0.000975
4.29396 14.67422 5.65642 -0.003489 -0.010008 0.013341
1.66348 14.75538 0.99226 0.003842 -0.001215 -0.009532
4.09383 0.15231 5.64794 0.004100 -0.010102 -0.005943
5.63370 16.07142 3.89154 -0.007005 0.017882 0.002704
3.02252 15.91927 3.42458 -0.001480 0.008044 -0.003638
3.10042 14.11547 7.99491 0.004426 -0.014106 0.009347
0.24685 13.49383 7.73215 0.004175 -0.004641 0.008534
1.13295 15.20863 9.51296 0.000039 -0.007048 0.003753
4.58596 0.35589 12.77384 0.004513 0.011787 0.001033
5.93761 15.75280 11.35294 0.007022 -0.004055 0.001887
17.02608 13.20330 16.38131 0.000296 -0.005547 0.003361
9.67269 2.90056 5.51252 0.000476 0.000001 -0.003539
8.39811 4.30071 3.35390 0.000187 0.011956 0.003260
8.64828 1.36329 7.49663 -0.013197 -0.001759 0.013362
5.94350 1.25489 7.43116 0.005464 0.004539 0.009807
7.25404 0.32906 9.61236 -0.000800 -0.001326 -0.000463
10.19196 2.89804 13.23908 0.005271 0.033818 -0.042589
7.22524 2.92561 9.18685 0.001786 0.001923 0.002473
9.18622 5.41730 13.47475 -0.035033 0.058955 0.043975
8.75177 4.13610 11.07166 0.024354 -0.009975 0.033556
6.28737 1.83116 14.19956 0.005520 0.000235 0.010045
6.87864 5.68369 1.36409 -0.005820 0.014492 0.004734
9.84854 8.70514 4.70204 -0.001499 -0.000608 0.000498
7.03623 8.42578 1.19266 0.008216 -0.003921 -0.004481
10.92130 10.34498 2.72074 -0.009889 0.000873 0.008707
8.28815 10.10697 3.11948 0.012185 0.006448 -0.003088
8.66711 6.99572 6.60283 -0.007229 0.000949 0.007076
7.88113 5.46165 8.78004 -0.001781 -0.012917 0.010577
10.13988 10.08508 13.85658 -0.005888 -0.073470 0.001365
10.87094 12.66022 13.76072 -0.009386 -0.031273 -0.013418
11.34425 10.98514 11.69062 0.011662 0.002961 0.011373
8.82250 11.90534 12.28419 -0.009455 -0.004057 -0.017143
8.85349 6.92656 0.07492 0.024439 -0.006179 -0.030964
6.87769 11.19892 1.11194 -0.000551 -0.007129 -0.016661
10.28721 14.63066 5.60981 0.003957 -0.009774 0.010938
10.20324 0.22167 5.57477 -0.004649 -0.004440 0.000935
10.69866 16.03808 3.22720 -0.001746 0.011310 0.008274
8.31941 15.94097 4.40788 0.011995 0.015245 0.009553
8.84015 13.39410 7.62260 0.002364 0.004021 0.003540
6.02864 14.04789 7.77976 0.000074 0.005090 -0.003853
9.79687 15.12833 13.87803 -0.006695 0.032220 -0.027215
7.83515 14.95141 9.62242 -0.006295 0.003274 0.006714
9.36171 0.56059 14.14751 0.000311 -0.002107 0.005682
8.42069 16.39778 11.88525 -0.000702 -0.003518 -0.001232
5.80788 12.69795 15.66805 -0.030998 0.000905 -0.014336
11.64852 0.19018 0.75809 0.006448 0.003207 -0.000042
13.23796 2.28612 0.49759 0.009859 0.005334 -0.005054
16.61691 4.09540 4.88354 -0.005449 0.007172 0.010093
12.64364 3.06576 10.04389 0.006264 0.018625 0.014791
0.21309 5.13668 11.40224 -0.001571 -0.008882 -0.000140
14.53178 4.75947 11.35509 -0.011092 0.009531 -0.007397
11.18748 1.84100 15.73201 -0.008035 0.006875 -0.017228
14.28806 7.45649 0.99720 0.037300 -0.033663 -0.000402
12.46844 9.26019 0.56771 0.000989 -0.011879 0.000344
16.44707 11.69386 6.05762 0.004688 -0.004141 0.000661
0.42507 10.56775 3.74129 0.000053 -0.008315 -0.011508
15.61584 6.14912 6.25107 -0.000280 0.014342 0.029408
11.22847 7.81646 6.66646 -0.017293 -0.010049 -0.024800
15.28925 11.92332 14.47538 -0.006354 -0.012333 0.001643
16.28364 11.58659 12.04634 0.004149 0.005871 0.041676
13.67116 12.07745 12.17808 -0.001459 0.009695 0.003655
14.13281 8.39397 15.62141 0.006505 -0.001636 -0.010424
12.21085 6.87621 16.57484 -0.013323 0.005868 0.002356
14.59253 12.96131 7.69496 0.002432 0.004555 0.009511
11.74813 13.35874 7.53551 0.000334 -0.000503 -0.000094
12.97756 12.01315 9.58107 0.000130 -0.002375 0.011487
13.53366 14.63145 9.46274 0.004317 0.002364 0.000981
15.89082 17.11941 13.99695 -0.000636 0.005067 -0.006824
0.49215 16.26801 12.00238 -0.002546 -0.004926 -0.008137
15.16976 16.03499 11.43921 -0.002296 0.004972 -0.005795
14.21557 13.55940 16.18927 -0.000461 -0.005226 -0.002553
11.56825 14.22692 15.74218 0.020137 0.000578 -0.000503
16.92937 4.80741 2.17847 0.001725 -0.018615 -0.002691
1.64691 1.01761 16.07082 -0.002465 0.007812 0.002777
3.94293 10.75147 4.52199 -0.004039 0.004492 -0.011032
0.22114 8.02642 10.20841 0.007171 -0.020170 0.003025
1.76008 7.67514 17.06376 0.003121 0.000257 0.012234
16.11406 8.78958 9.18821 0.008834 -0.007981 -0.004804
6.99579 0.84587 16.44859 -0.001315 -0.002497 0.008103
5.94442 3.00944 16.45681 -0.003536 -0.000515 -0.006814
10.72434 3.43721 3.35303 0.004452 0.016235 0.001532
8.36201 10.13865 10.60831 0.013196 0.000555 0.000604
7.05616 13.36100 0.45273 0.008461 0.008684 -0.017906
10.80117 16.89445 12.30854 -0.001657 0.018942 -0.007385
15.38344 4.13037 0.48096 -0.001132 0.001639 -0.002795
16.12678 3.83911 13.12509 -0.004799 0.006338 0.007966
0.61143 9.56660 6.04163 -0.000670 0.001558 0.008457
13.34952 10.76706 2.39655 0.006320 -0.013595 -0.001948
12.16125 7.67894 8.49288 -0.005789 -0.016995 -0.016047
12.59905 6.39165 7.33146 -0.002065 -0.000843 0.012210
13.17228 14.31017 4.15466 0.000384 0.001154 -0.006747
0.56201 15.54273 3.14138 0.000667 -0.019883 -0.000849
13.81326 12.17779 4.94468 0.004637 0.003130 0.012081
0.91647 1.01922 2.46113 0.002560 -0.016436 -0.005873
1.87245 3.64388 0.51279 -0.007606 -0.011496 -0.004683
3.26888 4.97921 6.03193 -0.002341 -0.013390 0.007563
2.80995 3.02042 7.31185 0.006836 0.013203 -0.021106
6.00973 6.13022 10.71889 0.014694 -0.000433 -0.021951
16.24538 9.78363 0.92370 0.000778 -0.001190 -0.007145
2.42384 8.18215 2.64511 0.007708 0.001296 0.017336
2.24993 8.31321 6.69313 0.002120 0.016045 -0.020655
2.92191 11.38637 13.75026 0.010537 0.002236 0.001460
5.82057 9.64620 11.70636 0.006896 0.010056 0.004979
0.60858 8.21745 14.61815 -0.000178 0.006814 0.009442
0.85841 12.59537 2.32891 0.000650 -0.006245 -0.001639
5.89534 14.92331 14.29853 0.002023 0.005377 0.005964
2.72310 14.49429 11.94165 0.006504 -0.019778 0.015593
3.10596 11.92301 16.42663 -0.016287 -0.003323 0.011028
10.75614 6.11312 3.71443 0.001578 0.024145 -0.001744
11.32330 5.51895 10.79681 -0.000570 0.025566 -0.027117
8.47277 3.94320 15.10083 0.009399 -0.005823 -0.012995
11.21102 11.13938 5.70450 -0.009141 0.003024 -0.003267
5.87546 8.39854 7.53057 -0.011825 -0.001628 -0.016317
6.82795 5.73361 15.51082 0.004276 0.004806 0.023174
6.43899 11.48723 9.28409 0.000226 0.010583 0.005003
9.40249 11.98655 15.69582 0.002380 -0.023747 0.012471
16.82311 1.10723 5.21863 -0.000024 0.005474 0.004104
15.22246 1.45712 2.68115 0.000298 0.007018 0.024256
14.58424 3.36982 8.04122 0.007060 0.015865 -0.015003
12.34926 1.82915 6.58519 0.005579 0.004680 0.006963
11.97426 16.74962 9.34564 -0.007002 0.011654 -0.000188
15.92532 5.86947 14.53389 0.002587 -0.014972 -0.002379
13.37152 0.94631 14.60990 -0.002548 0.016890 -0.010986
13.59782 9.24660 13.08959 -0.006784 0.002932 0.000693
11.59173 11.40344 16.52126 -0.000038 0.021059 0.001344
15.16060 15.20222 5.91001 0.005584 -0.021500 -0.020082
12.41189 13.89411 2.08766 -0.000628 -0.018170 0.007629
16.70174 13.59636 13.18988 0.000720 0.013544 0.003653
2.37715 1.04427 1.51530 0.002565 0.001873 -0.005613
1.05361 3.68755 16.10355 -0.004936 0.022046 -0.008608
3.53193 5.63562 4.43068 0.004277 0.016079 0.006575
3.93323 2.63393 8.59192 -0.000203 -0.011922 -0.016411
5.23643 4.96588 9.66182 -0.003720 0.008982 0.002520
16.57375 8.53743 2.08945 0.002528 -0.009628 0.006542
3.27647 9.22174 1.52956 -0.001455 0.012538 -0.000208
3.21504 8.16929 8.14290 -0.006790 -0.020972 -0.017503
4.09062 11.95001 12.54829 0.000393 0.022840 -0.007010
7.17923 9.36022 12.72775 -0.000259 -0.009574 0.014723
17.04689 9.64338 15.38189 -0.006792 0.006831 -0.019258
2.49765 12.22904 1.90437 0.005702 -0.001230 0.006062
4.32974 15.51445 14.77459 -0.007399 -0.006053 -0.002560
3.59234 14.93051 10.49339 -0.000236 0.011306 0.011178
3.69678 13.40207 17.09876 0.001797 -0.012012 -0.011558
11.46640 5.52873 5.19366 -0.000846 -0.006972 0.001046
11.79820 5.77369 12.46920 0.006256 -0.022102 -0.026393
8.90974 3.13831 16.63820 -0.001489 -0.019585 -0.015407
9.62365 10.87331 6.35442 -0.002445 -0.014565 0.004921
5.29370 6.99239 8.34670 0.002799 -0.009552 0.012017
7.29804 7.34153 15.10909 0.002496 0.005319 -0.018593
6.03416 12.84517 10.31050 -0.005966 -0.001597 -0.001347
8.29210 12.73836 14.62176 -0.002130 0.008154 -0.000738
15.12647 0.66705 5.33971 0.003118 0.005239 0.010707
16.31443 2.78264 2.38446 -0.002996 0.000947 -0.001549
15.12525 2.48910 9.43480 0.005852 -0.008862 -0.007998
11.59867 3.14039 7.43993 -0.011966 -0.000882 -0.025230
12.11756 0.50910 10.77612 -0.000933 -0.017761 0.004688
14.36094 6.01144 13.78087 0.005428 0.004122 0.000760
13.22052 16.53071 15.39571 0.004264 0.019609 0.017905
15.03985 9.05455 12.10900 -0.004060 0.023129 0.004830
10.81382 12.38040 0.56390 -0.006884 -0.003734 0.001378
16.47883 14.57066 4.89465 0.003068 0.012058 -0.013161
13.72158 14.84942 1.49542 -0.005265 -0.002877 -0.002234
0.21526 14.73416 14.32713 0.003681 -0.005598 0.003250
6.49540 4.21242 7.21164 0.001704 -0.008413 0.003218
7.38534 3.25696 6.02619 -0.002438 0.005358 0.010009
7.49770 5.01921 5.99871 0.002114 0.006063 -0.005477
3.58041 3.16573 15.11677 0.006588 -0.026661 -0.021787
2.49346 2.06135 14.22770 0.004234 0.001520 0.006677
3.53717 1.43595 15.52609 -0.000910 -0.024052 0.028129
3.34880 7.08910 16.31271 0.004976 -0.017873 -0.028071
2.51676 6.48881 14.84378 -0.003942 0.006225 -0.006401
3.56711 5.40722 15.79810 -0.008873 -0.019491 0.018748
5.17001 8.95151 16.21081 0.007618 -0.023502 0.018993
4.92488 10.70123 16.39246 0.001681 -0.023472 -0.027311
3.63564 9.67606 15.70653 -0.001131 -0.005131 0.002728
0.39349 16.23179 6.43527 -0.004413 0.007708 -0.007455
2.07462 16.67331 6.79044 -0.001792 0.001084 -0.010447
1.70448 15.30900 5.70426 -0.002558 0.013190 0.013812
6.23558 7.43165 3.57280 -0.002452 -0.001469 -0.008319
7.08687 6.74774 4.96598 0.000296 -0.014833 0.000518
7.99044 7.41468 3.59861 0.002274 -0.000378 -0.008060
6.97329 9.72604 16.17377 0.001329 -0.000596 0.009210
7.77740 10.54563 14.80611 -0.001124 0.014382 0.004154
8.63894 10.23717 16.30632 0.007743 -0.005289 0.005940
7.23982 14.79614 1.24893 -0.000877 -0.005515 0.006502
6.73007 16.50206 1.03498 -0.003464 0.006426 -0.007147
8.46151 16.11881 1.36251 -0.004882 -0.000622 -0.002628
16.19132 15.93689 7.71946 -0.004386 0.014516 0.010380
15.68665 16.71463 9.21014 0.000057 -0.020718 0.012809
14.52736 16.51710 7.88007 -0.002862 0.001824 0.002838
12.24489 4.41578 2.50591 -0.004159 -0.009680 0.002687
13.64068 5.53783 2.39500 -0.005195 -0.030098 -0.021753
12.65343 5.17956 0.95012 -0.009329 0.013627 -0.014099
16.97488 15.76791 16.83292 0.004805 -0.006305 0.006517
15.30402 15.13992 16.89198 0.001572 -0.007194 0.008375
15.75009 16.50824 0.68511 0.002694 -0.016765 -0.004279
14.28163 2.06909 12.58380 0.005733 -0.005915 0.004436
13.45535 3.12574 13.75741 -0.000761 -0.018329 -0.016452
12.50417 1.94472 12.83075 -0.003594 -0.013482 0.010850
0.94052 7.54983 4.66462 -0.003064 -0.009137 -0.016061
1.39504 6.09000 3.75144 -0.003906 0.010454 0.005654
16.94634 6.83301 3.50433 -0.004468 0.010257 -0.011453
14.58047 9.92158 4.15559 -0.003641 0.016960 -0.010032
15.37181 8.38141 4.55802 0.002385 0.026098 0.018455
14.62112 9.35431 5.83779 -0.003796 -0.006936 0.001721
11.36268 14.40529 10.28852 0.004336 0.028361 -0.021408
10.39752 12.94348 10.12917 0.003545 0.017922 0.005570
10.44931 13.78716 11.67422 0.008459 -0.004491 -0.013394
15.69947 13.92557 2.30048 0.006848 0.012674 -0.015807
16.04763 12.31773 2.96564 0.000090 0.001226 0.010102
14.59736 12.55867 1.98475 0.006367 0.017602 0.022497
13.41681 14.44713 12.74889 0.003513 -0.021949 0.023376
13.03198 16.15938 13.00520 0.000479 -0.021259 -0.024509
11.80035 15.06292 12.38167 -0.000786 -0.003528 0.001456
3.47453 11.67200 6.32832 0.005152 0.011141 0.005802
5.24659 11.61894 6.14381 -0.004277 0.018034 0.010210
4.50625 11.47699 7.75925 0.000949 -0.029459 0.016954
9.17614 8.08397 9.43945 -0.006000 -0.003172 -0.001159
8.09416 9.21578 8.60164 -0.001198 0.021389 -0.013103
7.49542 8.24907 9.96881 0.000783 -0.010002 -0.006459
13.36032 16.45251 4.07934 0.006063 -0.019403 0.019516
14.23743 17.03271 2.65407 -0.001933 0.001628 -0.002871
12.98416 0.91184 3.38053 0.000129 -0.022969 -0.018891
13.68436 3.96540 6.21301 0.007577 -0.014582 -0.013860
13.68353 4.76997 4.64565 -0.005815 0.020771 -0.016762
12.90223 3.17886 4.81439 0.003471 0.010157 0.008707
15.82460 6.70322 7.03823 -0.003460 -0.024332 -0.029837
11.00916 6.35269 8.16836 -0.007180 -0.015305 0.016746
0.67758 9.24759 8.97232 0.001849 -0.007441 -0.013332
16.11975 11.89083 11.13941 -0.000742 0.012929 -0.029676
10.12516 9.21019 13.43218 0.002756 0.047307 0.026723
9.13087 6.47815 16.43140 -0.015523 0.020474 0.035992
15.03199 6.92283 0.65433 -0.033451 0.020708 0.016830
10.67205 7.75164 15.45598 -0.000126 -0.001822 -0.013173
12.04854 7.12357 14.49519 0.003218 0.009724 -0.001644
10.89272 5.98800 15.22330 0.006517 0.001180 0.019996
-----------------------------------------------------------------------------------
total drift: 0.073918 -0.029162 0.067980
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3893157864 eV
energy without entropy= -2279.4133416332 energy(sigma->0) = -2279.39732440
d Force = 0.1694479E-03[ 0.172E-04, 0.322E-03] d Energy = 0.1569021E-03 0.125E-04
d Force = 0.6281575E+00[ 0.628E+00, 0.628E+00] d Ewald = 0.6281572E+00 0.266E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1952980E-02 (-0.2362793E-01)
number of electron 1204.0000356 magnetization
augmentation part 54.0300373 magnetization
free energy = -0.227939127789E+04 energy without entropy= -0.227941514840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4551060E-03 (-0.5745431E-03)
number of electron 1204.0000356 magnetization
augmentation part 54.0306687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
0.9296
free energy = -0.227939173299E+04 energy without entropy= -0.227941561570E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6200619E-04 (-0.1565458E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0302586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
1.0203 1.8710
free energy = -0.227939167099E+04 energy without entropy= -0.227941553896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2143394E-04 (-0.1381695E-04)
number of electron 1204.0000356 magnetization
augmentation part 54.0301328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
1.9863 0.9164 0.9164
free energy = -0.227939164955E+04 energy without entropy= -0.227941548007E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.9646174E-06 (-0.3204405E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0301328 magnetization
free energy = -0.227939164859E+04 energy without entropy= -0.227941547138E+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 -89.4943 2 -89.9787 3 -90.3011 4 -88.6673 5 -89.6384
6 -88.8987 7 -90.0145 8 -89.2659 9 -89.2560 10 -88.8309
11 -89.0632 12 -88.8611 13 -89.4039 14 -88.7308 15 -88.5813
16 -89.8748 17 -89.9106 18 -90.1444 19 -91.0092 20 -89.6101
21 -88.6479 22 -89.4802 23 -89.0044 24 -88.1915 25 -90.1265
26 -89.0469 27 -89.2891 28 -90.0622 29 -89.1025 30 -89.1709
31 -87.6787 32 -89.1496 33 -89.3309 34 -89.1690 35 -90.0121
36 -88.8404 37 -88.5382 38 -89.2831 39 -87.9581 40 -90.6571
41 -91.3721 42 -90.9539 43 -90.1139 44 -88.9875 45 -89.8614
46 -89.1908 47 -90.1174 48 -88.5503 49 -90.4976 50 -89.1458
51 -88.8849 52 -89.3187 53 -88.5659 54 -89.3740 55 -89.4689
56 -89.2727 57 -89.2361 58 -88.9808 59 -89.0415 60 -89.3936
61 -89.4657 62 -89.4812 63 -89.7249 64 -89.7829 65 -88.0764
66 -90.4206 67 -90.2073 68 -89.3031 69 -89.8222 70 -54.0389
71 -54.2570 72 -52.8422 73 -53.4225 74 -52.8593 75 -53.3294
76 -53.0843 77 -53.0657 78 -54.7503 79 -52.7253 80 -52.9587
81 -53.3660 82 -53.2283 83 -52.8884 84 -52.8383 85 -53.0924
86 -53.2050 87 -52.2556 88 -52.4791 89 -53.6698 90 -53.0855
91 -52.8075 92 -53.3701 93 -51.8715 94 -53.3750 95 -54.2049
96 -52.8660 97 -53.4200 98 -53.1017 99 -53.3719 100 -53.2725
101 -54.3862 102 -53.1346 103 -53.0821 104 -53.1465 105 -53.3749
106 -53.3374 107 -52.5666 108 -52.8791 109 -52.7198 110 -52.5272
111 -53.1329 112 -52.4170 113 -51.5748 114 -54.5273 115 -52.8322
116 -53.7389 117 -53.1728 118 -52.6539 119 -53.3497 120 -52.8743
121 -52.7861 122 -53.1580 123 -52.6516 124 -53.1189 125 -52.6309
126 -53.6052 127 -53.3866 128 -54.0699 129 -75.3011 130 -75.0412
131 -75.3019 132 -75.4293 133 -75.0664 134 -75.3795 135 -74.9208
136 -75.2319 137 -75.7002 138 -76.5096 139 -75.1775 140 -74.9369
141 -75.5645 142 -75.5543 143 -74.6247 144 -75.6753 145 -75.9711
146 -75.6492 147 -75.9731 148 -77.2772 149 -76.0879 150 -75.5388
151 -75.5258 152 -75.3332 153 -75.1279 154 -75.2102 155 -75.5454
156 -75.5404 157 -75.2851 158 -75.6333 159 -75.5727 160 -75.4268
161 -74.3901 162 -75.1633 163 -71.5303 164 -74.4332 165 -74.9886
166 -74.9919 167 -75.3318 168 -74.8458 169 -75.4028 170 -75.0185
171 -75.2489 172 -74.8915 173 -75.2463 174 -74.9249 175 -75.1505
176 -75.1261 177 -74.6754 178 -73.5345 179 -76.0614 180 -76.0095
181 -76.1061 182 -77.2557 183 -75.6446 184 -75.5336 185 -75.1861
186 -75.4030 187 -75.0833 188 -75.3794 189 -74.1711 190 -75.8363
191 -76.5000 192 -75.7189 193 -74.8947 194 -75.4990 195 -75.0252
196 -75.4014 197 -75.4735 198 -75.4200 199 -75.5025 200 -75.3637
201 -75.2678 202 -75.1219 203 -75.4776 204 -75.4079 205 -75.4305
206 -75.3572 207 -75.1737 208 -75.6275 209 -75.5898 210 -75.3840
211 -75.4245 212 -75.5153 213 -75.3712 214 -75.3340 215 -75.5317
216 -75.1704 217 -36.7743 218 -35.8191 219 -35.1547 220 -36.9840
221 -35.7649 222 -37.0748 223 -35.1553 224 -35.0567 225 -35.4537
226 -34.9156 227 -33.9565 228 -35.2880 229 -37.6336 230 -35.2328
231 -35.4282 232 -35.4177 233 -36.6489 234 -36.6389 235 -35.6101
236 -36.0114 237 -35.4117 238 -37.6584 239 -37.9899 240 -36.9272
241 -37.1801 242 -36.7172 243 -37.0883 244 -37.0213 245 -37.0326
246 -36.5760 247 -36.7976 248 -37.2246 249 -37.0840 250 -36.5641
251 -36.8954 252 -36.9135 253 -37.0941 254 -36.2026 255 -36.1356
256 -36.8643 257 -37.0002 258 -36.4547 259 -37.1319 260 -36.0748
261 -37.3406 262 -38.0748 263 -36.8641 264 -37.2450 265 -36.9838
266 -37.1135 267 -37.1614 268 -37.0117 269 -36.8364 270 -37.2104
271 -37.3025 272 -36.9493 273 -37.7387 274 -37.9495 275 -36.9717
276 -37.1816 277 -36.8305 278 -37.2342 279 -36.9581 280 -37.0475
281 -36.4996 282 -36.6120 283 -37.2418 284 -37.0855 285 -36.7347
286 -36.8073 287 -36.8228 288 -37.1154 289 -36.1687 290 -36.6153
291 -36.8838 292 -37.0042 293 -36.3668 294 -37.0627 295 -36.1011
296 -37.3995 297 -38.2336 298 -36.9045 299 -37.1146 300 -36.9249
301 -37.1208 302 -37.2681 303 -37.0107 304 -36.9979 305 -37.1734
306 -37.4089 307 -37.1652 308 -36.5688 309 -36.5468 310 -36.6600
311 -36.7727 312 -36.7184 313 -36.8031 314 -36.5905 315 -36.6109
316 -36.6586 317 -36.3219 318 -36.1850 319 -36.5056 320 -37.0571
321 -36.9609 322 -37.1366 323 -36.3390 324 -36.4450 325 -36.4135
326 -35.5368 327 -35.5193 328 -35.5088 329 -37.6857 330 -38.0674
331 -38.0297 332 -36.8535 333 -36.7155 334 -36.8313 335 -37.5681
336 -37.4359 337 -37.1848 338 -37.1283 339 -37.1222 340 -37.2893
341 -36.4966 342 -36.5807 343 -36.4591 344 -37.1587 345 -37.2111
346 -37.2464 347 -36.6573 348 -36.6718 349 -36.6314 350 -36.6893
351 -36.5936 352 -36.5412 353 -37.0052 354 -36.9464 355 -36.9166
356 -36.5374 357 -36.6289 358 -36.4891 359 -36.8453 360 -36.8625
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728 6.3721 0.00000
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730 6.3884 0.00000
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735 6.4623 0.00000
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737 6.4918 0.00000
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754 6.7269 0.00000
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790 7.2063 0.00000
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792 7.2323 0.00000
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794 7.2509 0.00000
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796 7.2788 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.027
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.000 0.002 7.969 0.001 0.003
0.011 0.016 0.000 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.473 -3.320 0.130 -0.986 -1.030 -0.053 0.387 0.444
-3.320 1.619 -0.113 0.560 0.840 0.040 -0.209 -0.325
0.130 -0.113 3.295 0.101 -0.266 -0.841 -0.021 0.059
-0.986 0.560 0.101 3.634 0.609 -0.021 -0.940 -0.298
-1.030 0.840 -0.266 0.609 4.392 0.059 -0.294 -1.323
-0.053 0.040 -0.841 -0.021 0.059 0.224 0.003 -0.012
0.387 -0.209 -0.021 -0.940 -0.294 0.003 0.259 0.124
0.444 -0.325 0.059 -0.298 -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 1009.63688 1009.63688 1009.63688
Ewald -5178.50360 -8314.38581 -4968.01799 650.45296 -1762.76791 949.04820
Hartree 13029.82683 10473.62405 12498.38156 416.91805 -1774.30064 457.13940
E(xc) -4966.86226 -4968.52827 -4965.60000 1.46744 0.72625 1.38622
Local -22804.71129-17157.92105-22404.32056 -1033.44919 3591.27510 -1331.13535
n-local -577.71697 -581.23498 -541.84050 -12.35513 -3.37333 6.79245
augment 254.67080 256.66840 245.83718 0.62569 -2.54237 -5.09090
Kinetic 19037.45693 19121.28912 18898.40934 -20.44553 -46.77488 -105.14909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.2026717 -160.8516633 -227.5140931 3.2142945 2.2422222 -27.0090704
in kB -62.3197698 -51.0912443 -72.2652030 1.0209550 0.7121961 -8.5788793
external PRESSURE = -61.8920724 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.184E+02 0.147E+02 0.256E+02 0.895E-12 0.235E-11 -.945E-12 0.184E+02 -.147E+02 -.256E+02 -.124E-01 0.178E-01 0.472E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68401 1.52207 17.07136 -0.001812 0.001854 -0.006610
4.51028 1.48820 6.59655 -0.004823 0.000202 0.006359
16.87450 4.72222 0.69932 -0.000472 -0.006491 0.005905
5.33571 4.13643 5.06722 -0.009361 -0.005208 0.002695
1.69911 1.83793 9.01022 -0.001331 0.010214 -0.006223
4.82121 1.82844 13.46264 -0.004659 -0.014418 0.011890
1.63916 4.69025 10.62434 0.000845 -0.004911 0.011060
4.62615 4.64784 12.00532 -0.001149 0.010841 0.009738
0.30413 7.92714 17.02772 -0.003573 -0.004456 0.003647
4.34608 7.14293 6.16995 -0.002451 0.002839 -0.006738
1.16311 10.23744 2.25614 -0.004868 0.004830 0.003032
4.20773 9.49845 3.78346 0.007657 -0.002365 -0.002666
1.47819 6.46395 7.95234 -0.010435 -0.008671 -0.015498
4.95578 6.87230 14.44129 -0.000770 -0.001759 0.009711
5.08468 10.01428 13.88480 0.000823 0.009846 -0.002537
1.38309 13.25367 0.08349 0.001516 -0.002981 -0.001941
4.49211 13.79456 7.09053 -0.004376 -0.003261 0.002961
1.69045 15.88605 2.23447 0.003215 0.001205 -0.004517
4.13504 15.99856 4.69118 0.001570 0.016948 0.001763
1.47573 14.61186 8.01740 -0.011429 -0.009451 0.010905
4.43288 13.06107 14.81932 0.007473 0.003471 0.007338
1.60849 16.20800 10.76443 -0.003325 -0.008992 -0.002573
4.64691 15.89822 12.41448 0.000874 -0.007623 0.003595
6.90775 2.14301 15.70063 -0.001582 -0.011735 -0.006271
9.98348 1.60853 6.54603 -0.001337 0.010496 0.001538
7.06016 5.24039 2.96014 0.002145 0.014036 -0.000322
9.74716 4.07079 4.29051 -0.002239 -0.002845 0.002412
7.27045 1.47791 8.43588 -0.000354 0.007057 -0.002794
9.87975 2.07234 14.62516 -0.003416 -0.020556 0.030430
7.52143 4.35786 10.00812 -0.020067 0.009534 -0.021033
9.80692 4.40307 12.44654 -0.019217 0.023653 0.023520
7.22380 7.00143 0.34609 0.008093 0.005538 -0.003010
9.98513 7.35944 5.67763 0.007799 0.012329 0.003715
6.98739 9.88801 2.04033 -0.005131 -0.018727 0.012996
9.73976 10.18058 3.91203 -0.008057 -0.004846 -0.008999
7.64925 6.87479 7.91880 0.007979 0.008041 -0.000308
7.64205 11.20279 11.34596 0.011477 0.009799 0.005993
10.27094 11.40631 12.89433 -0.000906 -0.001243 0.026156
7.18757 12.23096 16.63858 0.005100 -0.014297 0.002591
10.24623 13.26202 6.62347 0.003689 0.008945 0.006016
7.11933 15.97507 3.37366 -0.000179 0.008053 0.000836
9.99202 15.99825 4.73967 0.003083 0.012620 0.000610
7.47242 13.66771 8.65293 0.000676 0.004563 0.006888
10.23175 13.82278 14.80784 -0.007041 -0.016194 0.002991
7.35948 16.16383 10.64535 0.003140 -0.006946 0.000422
9.58672 16.53786 13.05615 -0.003434 0.020090 -0.005696
12.34218 1.19481 16.72089 0.007728 -0.003806 -0.001402
15.96928 1.33393 7.53322 -0.001787 0.009932 0.003026
14.06917 3.25616 1.49705 -0.002839 -0.003499 -0.007358
15.38497 3.00471 4.66260 -0.008125 0.007175 0.003597
12.91602 1.82194 8.96878 0.005015 0.004161 -0.003355
15.46012 0.19015 15.57478 0.001227 0.002294 -0.004367
13.02737 3.89403 11.44199 0.020288 -0.001418 -0.013600
15.90087 5.04806 12.27988 0.002140 -0.008857 0.001961
13.26447 8.06625 16.98630 -0.012876 -0.009429 -0.001111
16.99804 5.53108 5.59525 -0.023295 -0.005015 0.000691
12.13631 10.55622 1.56484 0.000879 0.005136 -0.009469
16.79817 10.32203 5.19019 -0.003454 -0.000662 0.013262
15.29569 8.20509 14.41454 -0.007482 0.004421 0.008734
12.36222 12.16895 11.12907 0.005741 0.008447 0.004057
14.92993 11.30246 12.97116 -0.002407 0.002595 0.012101
12.62960 13.61679 16.86407 0.010231 -0.015719 0.014876
16.03751 13.09116 6.83338 0.007300 -0.002031 0.004875
11.95436 16.26408 2.05876 0.003125 -0.001541 0.002673
14.36027 13.42846 4.34399 0.001002 -0.005951 -0.002579
13.17826 13.27989 8.52411 0.009622 0.002844 -0.007323
15.66322 13.31851 15.30927 -0.007106 -0.002272 0.000075
13.64267 15.79758 10.71917 -0.002180 -0.005679 -0.004380
16.18632 15.98366 12.77747 -0.003651 -0.004458 0.006516
1.37113 0.57074 1.55484 -0.007400 -0.001097 0.010131
0.90449 3.41508 0.02542 -0.006050 0.003735 0.006415
4.03714 5.44399 5.39316 0.014876 -0.003718 0.008161
3.22525 2.16287 7.87844 0.012189 -0.005846 0.008352
5.82223 5.04653 10.59851 0.006251 0.006169 -0.005891
17.05171 9.11839 1.28047 0.013668 0.000237 -0.008841
2.78264 9.22115 2.52165 0.000162 0.005598 0.002569
2.83213 7.58284 7.28596 0.007018 0.000898 0.013209
17.14629 8.41115 9.20113 -0.001600 -0.014959 -0.023465
3.99568 11.59429 13.58697 0.007137 -0.003193 0.007476
6.45256 10.15699 12.47038 -0.011260 -0.000142 -0.002542
16.95262 8.54325 15.30231 0.004833 0.001308 0.000711
1.45290 12.03475 1.58432 -0.007121 0.005872 0.008520
4.82139 14.84518 14.03770 -0.009452 0.007317 0.009557
3.14795 15.36493 11.40834 0.010467 0.007913 -0.015686
3.04931 13.02235 16.27871 0.000668 0.008930 0.000970
10.48830 5.77354 4.73553 -0.007449 0.004228 0.011403
11.52899 4.98556 11.74057 -0.003176 0.008086 0.008980
8.57066 2.95701 15.60350 0.011571 -0.020474 0.003925
10.16012 11.47706 5.59833 0.004458 0.006187 -0.004406
5.82339 7.29361 7.41906 -0.000705 0.001909 -0.002052
6.50924 6.78818 15.65499 -0.004491 -0.004515 -0.000569
6.90060 12.28977 9.89623 -0.011946 -0.005725 -0.004905
8.82386 12.92114 15.58284 -0.004434 0.002020 0.002928
15.85265 1.45408 5.62066 0.000041 -0.008376 -0.000454
15.29706 2.55172 2.74707 -0.001552 -0.004791 0.002148
14.67664 2.34331 8.43104 0.003118 -0.010795 0.003546
11.65980 2.03250 7.43004 0.002273 -0.000512 -0.004288
12.71578 0.15286 9.91288 -0.009558 -0.006808 0.001850
15.40884 6.37174 13.68954 -0.003743 -0.000240 -0.007698
13.58545 0.41041 15.54939 -0.000900 -0.001250 0.015704
11.76743 7.01079 7.71115 0.020251 -0.005119 0.016697
14.68869 9.43429 13.08644 0.003324 -0.004089 -0.009399
11.79470 11.93752 0.29405 -0.005753 -0.001000 -0.013002
15.59800 14.28650 5.48847 0.002928 0.017184 0.003141
12.64775 14.65041 1.31920 0.000645 0.013291 -0.014267
16.40579 14.41931 13.86961 0.004399 -0.009466 -0.007725
6.81409 4.18194 6.16418 -0.003430 -0.009179 0.004761
3.48332 2.15187 14.69795 0.001415 0.010489 -0.010607
3.44275 6.43867 15.43476 -0.005193 0.014066 0.008926
4.73053 9.84059 15.74885 0.001379 0.008835 0.003878
1.39225 15.83322 6.62152 0.006567 0.007331 -0.018318
7.10037 6.83536 3.87771 0.000334 -0.017522 -0.009631
7.65787 10.52359 15.89655 -0.003127 0.008010 0.002009
7.42120 15.85294 1.59076 0.002708 -0.009229 0.010617
15.57698 16.74443 8.11668 0.004137 -0.009078 0.003986
13.08033 4.75310 1.86995 0.009277 -0.003157 0.006611
15.91456 16.04163 16.86925 0.000108 -0.002962 0.017204
13.35734 2.63265 12.77684 0.005784 -0.003242 0.017261
0.56257 6.60164 4.25632 0.017729 0.016262 -0.011645
15.20192 9.41106 4.90513 0.007568 -0.009084 0.009932
11.05946 13.50169 10.81424 -0.008482 -0.005942 -0.000392
15.24074 13.02817 2.73914 -0.013787 -0.003916 0.002027
12.85692 15.29793 12.33910 -0.003319 0.008638 0.010114
4.42671 11.97518 6.78160 0.002198 0.012197 -0.008304
8.14569 8.23011 9.08282 -0.006002 -0.024704 -0.007138
13.25960 17.03105 3.15280 -0.005208 0.005884 -0.018593
13.76064 3.78931 5.13326 -0.004492 -0.015403 0.004193
11.41455 6.94287 15.37951 -0.008855 0.004231 0.005914
4.67355 2.63894 5.42297 -0.000319 0.017227 -0.006886
5.78538 4.28336 3.46081 -0.005558 0.005290 0.010641
0.36381 1.72540 8.05087 -0.006288 0.010863 0.002190
1.82041 0.54522 10.02986 -0.002570 -0.006489 0.001265
4.78118 3.04713 12.36363 0.002906 0.008618 -0.001919
1.53502 3.16844 9.99959 0.000883 -0.005823 0.001099
4.98679 5.65142 13.27221 -0.006094 -0.006882 -0.018922
2.99227 4.83783 11.56554 -0.004266 -0.004669 0.001418
16.33606 1.43622 16.31496 -0.001685 -0.000832 -0.013109
16.82385 6.26493 0.11680 0.001884 0.012900 0.001532
4.33055 8.28180 4.92569 0.002487 -0.005036 0.004010
5.63860 9.69828 3.00050 0.000599 0.001075 -0.015186
0.96505 5.37232 6.81307 0.006376 0.006713 0.019100
1.87818 5.71293 9.34905 0.006062 0.003419 -0.001588
4.79825 8.32647 13.61200 -0.009469 0.008164 -0.005418
0.09895 7.37403 8.21734 -0.001794 0.006404 0.006763
4.29371 14.67434 5.65642 -0.003198 -0.008763 0.011196
1.66367 14.75546 0.99191 0.002674 0.004228 -0.002931
4.09416 0.15236 5.64794 0.001604 -0.010588 -0.005783
5.63359 16.07238 3.89156 0.004800 0.011973 -0.003106
3.02255 15.91971 3.42448 -0.001934 0.005675 -0.002681
3.10034 14.11473 7.99555 0.004141 -0.008291 0.002522
0.24686 13.49344 7.73262 -0.000095 -0.004155 0.001171
1.13296 15.20819 9.51297 0.001719 -0.002782 0.002949
4.58612 0.35598 12.77391 0.004555 0.007426 -0.003710
5.93784 15.75254 11.35321 -0.005909 -0.002875 0.006417
17.02602 13.20303 16.38145 -0.001384 -0.003371 0.001652
9.67264 2.90042 5.51243 0.001493 0.000021 -0.000023
8.39827 4.30129 3.35412 -0.000330 0.007932 0.002984
8.64814 1.36325 7.49691 -0.005225 -0.001412 0.007502
5.94337 1.25508 7.43132 0.001018 0.004333 0.007278
7.25401 0.32891 9.61235 -0.002941 -0.000396 0.001645
10.19206 2.89791 13.23885 0.009423 0.023983 -0.038846
7.22537 2.92580 9.18696 0.000336 -0.013631 -0.004068
9.18560 5.41836 13.47509 0.019561 -0.027260 -0.040300
8.75169 4.13569 11.07197 0.018588 -0.012128 0.018677
6.28731 1.83114 14.19988 0.005247 -0.002701 0.006973
6.87834 5.68449 1.36432 -0.006003 0.007490 0.002816
9.84846 8.70527 4.70193 -0.002933 0.002822 -0.002828
7.03667 8.42576 1.19268 0.004732 0.006086 -0.002942
10.92130 10.34511 2.72070 -0.007292 0.001185 0.005009
8.28802 10.10716 3.11896 0.006097 0.007214 -0.008664
8.66704 6.99584 6.60299 -0.003777 0.000404 0.002829
7.88120 5.46134 8.78003 -0.000007 -0.006546 0.008454
10.13972 10.08370 13.85717 -0.005040 0.039060 0.028087
10.87035 12.65947 13.76091 0.000931 -0.005336 -0.001312
11.34442 10.98544 11.69165 0.004055 0.000488 0.014100
8.82273 11.90540 12.28378 -0.010430 -0.001141 -0.009936
8.85397 6.92694 0.07456 -0.012087 0.021839 0.020477
6.87779 11.19849 1.11109 -0.006350 0.012314 -0.025021
10.28742 14.63086 5.60984 0.002633 -0.010121 0.011193
10.20300 0.22183 5.57501 -0.002797 -0.007604 -0.000688
10.69868 16.03865 3.22753 0.001489 0.009327 0.000529
8.31958 15.94179 4.40800 -0.005326 0.011360 -0.001922
8.84007 13.39430 7.62296 0.005534 0.003822 -0.000668
6.02872 14.04809 7.77961 -0.004130 0.005379 -0.005966
9.79668 15.12893 13.87733 0.004495 -0.005856 -0.004216
7.83478 14.95135 9.62263 -0.007380 0.002365 0.003976
9.36176 0.56050 14.14783 0.001550 -0.012355 -0.003104
8.42066 16.39758 11.88525 0.001704 -0.001499 0.000638
5.80764 12.69778 15.66809 -0.022856 -0.003828 -0.007952
11.64860 0.19036 0.75808 0.005800 0.003696 -0.002399
13.23828 2.28622 0.49714 0.008112 0.003882 -0.001867
16.61628 4.09568 4.88408 0.003594 0.005873 0.006437
12.64408 3.06617 10.04413 0.004340 0.004125 -0.001767
0.21310 5.13618 11.40219 -0.003554 -0.005863 0.001566
14.53166 4.76011 11.35469 -0.006884 0.004899 0.000508
11.18769 1.84105 15.73164 -0.007734 0.006577 -0.013688
14.28833 7.45586 0.99725 -0.011814 0.001609 0.015472
12.46849 9.25973 0.56782 -0.002352 -0.000485 0.006560
16.44719 11.69375 6.05768 0.004002 0.002126 0.002697
0.42473 10.56730 3.74123 0.003083 -0.006157 -0.011755
15.61575 6.14890 6.25135 -0.000631 -0.005066 -0.001810
11.22856 7.81600 6.66605 -0.015848 -0.009396 -0.019094
15.28882 11.92283 14.47553 -0.000450 -0.001082 0.007639
16.28387 11.58736 12.04712 0.005339 0.021639 -0.012828
13.67138 12.07798 12.17849 -0.008531 0.010003 -0.004233
14.13260 8.39393 15.62150 0.008121 -0.002637 -0.010948
12.21025 6.87641 16.57528 -0.000068 0.013121 0.009831
14.59287 12.96152 7.69535 0.001609 0.003501 0.006621
11.74847 13.35870 7.53565 -0.002704 0.000013 -0.000912
12.97761 12.01336 9.58131 -0.002023 -0.012201 0.023868
13.53381 14.63139 9.46272 0.005389 0.003640 0.002225
15.89075 17.11950 13.99670 0.000692 0.003125 -0.009399
0.49195 16.26773 12.00207 -0.001474 -0.003193 -0.006992
15.16968 16.03522 11.43899 -0.001969 0.003917 -0.004625
14.21550 13.55909 16.18916 -0.002527 -0.002428 -0.000260
11.56875 14.22658 15.74189 0.005066 0.010031 -0.015754
16.92944 4.80650 2.17844 0.001736 -0.017188 -0.001925
1.64671 1.01804 16.07104 -0.000007 0.006115 0.001059
3.94276 10.75151 4.52133 -0.002098 0.000408 -0.011379
0.22136 8.02552 10.20816 0.006618 -0.014215 0.001539
1.76023 7.67516 17.06436 0.001945 0.000162 0.011533
16.11439 8.78917 9.18782 -0.001468 -0.001955 -0.000611
6.99570 0.84548 16.44912 -0.000107 -0.002410 0.007861
5.94437 3.00929 16.45632 -0.003301 -0.001262 -0.003900
10.72450 3.43803 3.35316 0.004869 0.013372 0.001250
8.36253 10.13891 10.60853 0.010762 0.001328 0.000433
7.05660 13.36125 0.45162 0.006554 0.008147 -0.013829
10.80105 16.89539 12.30821 -0.002492 0.016593 -0.005776
15.38342 4.13048 0.48081 -0.002216 0.000386 -0.001870
16.12662 3.83908 13.12573 -0.005296 0.005888 0.005958
0.61144 9.56664 6.04210 0.000533 0.000843 0.007640
13.34967 10.76640 2.39634 0.007769 -0.012496 -0.000475
12.16128 7.67847 8.49248 -0.004428 -0.007464 -0.009170
12.59919 6.39163 7.33207 -0.001575 -0.003978 0.007667
13.17233 14.31022 4.15431 -0.000710 0.001117 -0.005137
0.56200 15.54175 3.14136 0.000815 -0.018665 -0.000373
13.81341 12.17776 4.94539 0.004415 0.003911 0.010044
0.91643 1.01854 2.46115 0.003638 -0.014978 -0.007931
1.87220 3.64333 0.51263 -0.003767 -0.009293 -0.003002
3.26907 4.97863 6.03214 -0.008783 -0.011175 0.009613
2.81052 3.02067 7.31102 0.003194 0.014266 -0.017422
6.01048 6.13028 10.71770 0.012188 -0.000719 -0.015200
16.24556 9.78353 0.92331 -0.006699 0.002312 -0.005883
2.42423 8.18227 2.64606 0.005219 -0.002532 0.011578
2.25038 8.31362 6.69245 -0.000668 0.015203 -0.018471
2.92227 11.38638 13.75041 0.005695 0.003677 0.000924
5.82069 9.64657 11.70636 0.008751 0.010352 0.007291
0.60870 8.21780 14.61852 -0.001314 0.003950 0.008875
0.85824 12.59525 2.32908 0.004497 -0.008862 -0.006812
5.89526 14.92356 14.29879 -0.001511 0.006344 0.003853
2.72366 14.49380 11.94215 0.004650 -0.018834 0.012480
3.10517 11.92313 16.42724 -0.015399 -0.006494 0.006175
10.75608 6.11427 3.71465 0.004943 0.020615 -0.008386
11.32339 5.51993 10.79613 0.000724 0.020615 -0.023786
8.47335 3.94277 15.10014 0.005898 0.008947 -0.017522
11.21080 11.13944 5.70434 -0.004455 0.001999 -0.002027
5.87490 8.39865 7.52968 -0.010018 -0.003772 -0.010296
6.82826 5.73354 15.51199 0.002932 0.006516 0.017265
6.43884 11.48758 9.28422 0.004179 0.010838 0.006525
9.40235 11.98565 15.69649 0.002956 -0.014762 0.006817
16.82322 1.10746 5.21879 -0.003897 0.006181 0.005440
15.22249 1.45723 2.68238 -0.000509 0.005166 0.020836
14.58461 3.37008 8.04060 0.007149 0.014590 -0.010510
12.34959 1.82946 6.58546 0.003000 0.001186 0.007843
11.97375 16.75013 9.34561 0.000460 0.012690 0.001643
15.92534 5.86881 14.53357 0.004828 -0.015283 0.004415
13.37148 0.94697 14.60984 -0.002046 0.014840 -0.014115
13.59760 9.24671 13.08961 -0.001347 0.004765 0.000487
11.59161 11.40431 16.52098 0.003415 0.020517 0.008225
15.16060 15.20180 5.90926 0.002603 -0.015137 -0.014499
12.41197 13.89364 2.08766 -0.001055 -0.019105 0.009660
16.70193 13.59679 13.18987 -0.003470 0.014192 0.006173
2.37717 1.04434 1.51503 -0.002167 -0.001360 -0.004959
1.05329 3.68864 16.10352 -0.003543 0.017880 -0.010943
3.53227 5.63639 4.43111 -0.000681 0.014186 0.001678
3.93359 2.63350 8.59146 -0.002905 -0.009821 -0.015233
5.23624 4.96643 9.66198 -0.002772 0.005077 0.001593
16.57412 8.53708 2.08949 -0.004208 -0.011143 0.012466
3.27643 9.22244 1.52955 -0.002930 0.007984 -0.001360
3.21491 8.16849 8.14251 -0.004338 -0.013732 -0.012041
4.09063 11.95103 12.54822 -0.000142 0.021076 -0.007661
7.17900 9.35994 12.72844 0.001365 -0.007903 0.011624
17.04660 9.64359 15.38086 -0.007681 0.004246 -0.014678
2.49777 12.22895 1.90462 0.000545 -0.001620 0.003734
4.32924 15.51432 14.77467 -0.003786 -0.009726 -0.008493
3.59259 14.93091 10.49343 -0.002179 0.009132 0.012126
3.69698 13.40148 17.09834 -0.000722 -0.009451 -0.011214
11.46629 5.52833 5.19374 0.004415 -0.004402 0.001448
11.79866 5.77313 12.46842 0.003624 -0.015790 -0.019286
8.90975 3.13734 16.63777 -0.000375 -0.014594 -0.013647
9.62370 10.87275 6.35442 -0.004274 -0.014343 0.008716
5.29394 6.99187 8.34711 -0.000156 -0.005781 0.013548
7.29789 7.34166 15.10831 0.005959 0.003365 -0.017009
6.03387 12.84501 10.31034 0.000543 -0.001844 -0.001912
8.29200 12.73883 14.62170 0.000858 0.006279 0.003662
15.12642 0.66709 5.34018 0.004605 0.006700 0.009869
16.31423 2.78268 2.38441 -0.001916 0.000351 -0.002149
15.12563 2.48858 9.43463 0.004638 -0.004405 -0.007242
11.59810 3.14025 7.43860 -0.010145 0.000286 -0.018836
12.11745 0.50818 10.77634 0.003436 -0.014289 0.001264
14.36103 6.01160 13.78092 0.001457 0.001395 0.000915
13.22059 16.53129 15.39662 0.003834 0.016623 0.011876
15.03981 9.05556 12.10886 -0.004579 0.019218 0.006375
10.81353 12.38016 0.56388 0.000988 -0.005200 0.002354
16.47889 14.57133 4.89411 -0.001238 0.006549 -0.009905
13.72155 14.84934 1.49530 -0.002687 -0.002403 -0.000401
0.21537 14.73377 14.32718 -0.002734 -0.003576 0.002074
6.49547 4.21187 7.21175 0.001741 -0.004540 0.006798
7.38533 3.25704 6.02677 -0.000278 0.001490 0.006403
7.49762 5.01926 5.99841 -0.000826 0.003750 -0.002643
3.58071 3.16505 15.11583 0.008858 -0.018025 -0.014045
2.49359 2.06160 14.22798 0.002189 -0.003200 0.004549
3.53709 1.43543 15.52677 -0.000491 -0.015995 0.017131
3.34892 7.08871 16.31203 0.003927 -0.009544 -0.017880
2.51669 6.48928 14.84359 0.001258 0.001987 -0.003843
3.56665 5.40687 15.79898 -0.008788 -0.012388 0.010669
5.17016 8.95091 16.21162 0.003396 -0.014506 0.009908
4.92506 10.70063 16.39148 0.003644 -0.011418 -0.015689
3.63569 9.67596 15.70671 0.001789 -0.006318 0.001592
0.39338 16.23216 6.43481 0.002529 0.002839 -0.002384
2.07468 16.67348 6.78982 -0.004199 -0.001895 -0.005206
1.70455 15.30949 5.70448 -0.003960 0.010647 0.014799
6.23569 7.43139 3.57240 -0.006177 0.001758 -0.006549
7.08690 6.74691 4.96573 0.000075 -0.010805 0.004111
7.99033 7.41452 3.59824 0.005643 0.001999 -0.006716
6.97349 9.72622 16.17426 -0.004838 -0.009973 0.006813
7.77736 10.54639 14.80638 -0.001086 0.010074 -0.002636
8.63891 10.23700 16.30647 0.009218 -0.005019 0.005264
7.23982 14.79602 1.24940 -0.000377 -0.001143 0.004772
6.73024 16.50213 1.03487 -0.005884 0.006438 -0.007479
8.46128 16.11881 1.36238 0.002800 0.000503 -0.002919
16.19140 15.93723 7.71985 -0.002179 0.010692 0.005666
15.68667 16.71352 9.21054 -0.000999 -0.016064 0.008740
14.52727 16.51717 7.88021 0.002024 0.002659 0.003569
12.24487 4.41535 2.50603 -0.005536 -0.008117 0.001471
13.64077 5.53684 2.39421 0.000992 -0.018378 -0.011682
12.65333 5.18009 0.95001 -0.010845 0.009033 -0.013120
16.97507 15.76764 16.83331 -0.002011 -0.004308 0.003777
15.30406 15.13957 16.89252 0.004423 -0.002830 0.003644
15.75016 16.50754 0.68533 0.003012 -0.015134 -0.010659
14.28194 2.06882 12.58417 -0.005298 0.000410 0.002065
13.45538 3.12507 13.75717 -0.000971 -0.013755 -0.014759
12.50411 1.94420 12.83140 0.002784 -0.007089 0.005052
0.94061 7.54979 4.66393 -0.003665 -0.006630 -0.010804
1.39519 6.09044 3.75160 -0.005417 0.007300 0.004049
16.94635 6.83358 3.50389 -0.000067 0.004498 -0.004661
14.58065 9.92213 4.15544 -0.001006 0.013231 -0.004860
15.37199 8.38210 4.55884 0.003756 0.016622 0.010811
14.62100 9.35379 5.83785 -0.004682 -0.001530 0.002576
11.36260 14.40603 10.28781 0.001741 0.014349 -0.011123
10.39740 12.94422 10.12934 0.004426 0.013332 0.002298
10.44947 13.78690 11.67376 0.005956 0.001024 -0.006502
15.69950 13.92573 2.29983 0.006532 0.010223 -0.010408
16.04744 12.31783 2.96610 0.002178 0.001395 0.008563
14.59735 12.55932 1.98548 -0.000064 0.009846 0.012739
13.41672 14.44654 12.74987 -0.001388 -0.014080 0.015911
13.03208 16.15896 13.00447 0.001336 -0.017057 -0.020290
11.80023 15.06284 12.38178 0.002480 -0.004113 -0.000392
3.47468 11.67255 6.32851 0.001116 0.007322 0.003552
5.24657 11.61978 6.14411 -0.000186 0.012923 0.006262
4.50625 11.47586 7.75939 0.000710 -0.024803 0.014773
9.17582 8.08373 9.43946 0.002002 -0.001271 0.000815
8.09413 9.21610 8.60124 -0.001268 0.018261 -0.009116
7.49546 8.24842 9.96855 -0.003610 -0.004740 -0.000390
13.36049 16.45200 4.07956 0.005736 -0.014521 0.013609
14.23730 17.03294 2.65389 0.003455 -0.001699 -0.004542
12.98411 0.91120 3.37959 -0.002904 -0.012519 -0.011421
13.68463 3.96456 6.21262 0.008422 -0.007991 -0.007993
13.68327 4.77024 4.64514 -0.004280 0.014855 -0.010855
12.90218 3.17922 4.81488 -0.001311 0.004710 0.002678
15.82473 6.70268 7.03771 0.001054 -0.004528 -0.001907
11.00930 6.35219 8.16917 -0.002355 -0.007149 0.007675
0.67760 9.24718 8.97152 0.005016 -0.002632 -0.009051
16.11989 11.89109 11.13901 0.008009 -0.002136 0.014353
10.12528 9.21105 13.43267 0.001055 -0.043612 -0.015380
9.13039 6.47854 16.43215 0.003168 -0.009083 -0.012601
15.03138 6.92311 0.65464 0.011565 -0.011581 -0.002742
10.67192 7.75163 15.45527 -0.000764 -0.000475 -0.008767
12.04847 7.12411 14.49521 0.003398 0.005048 0.003699
10.89300 5.98809 15.22438 0.005751 0.001680 0.013736
-----------------------------------------------------------------------------------
total drift: 0.069291 -0.015933 0.066003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3916485866 eV
energy without entropy= -2279.4154713824 energy(sigma->0) = -2279.39958952
d Force = 0.2341901E-02[ 0.121E-02, 0.347E-02] d Energy = 0.2332800E-02 0.910E-05
d Force =-0.1969957E+01[-0.197E+01,-0.197E+01] d Ewald =-0.1969958E+01 0.131E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002333 1 .order -0.002342 -0.003470 -0.001214
(g-gl).g = 0.747E-02 g.g = 0.741E-02 gl.gl = 0.853E-02
g(Force) = 0.741E-02 g(Stress)= 0.000E+00 ortho =-0.114E-03
gamma = 0.87518
trial = 0.47470
opt step = 0.73015 (harmonic = 0.73015) maximal distance =0.00188194
next E = -2279.391984 (d E = -0.00267)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2176387E-03 (-0.6821323E-02)
number of electron 1204.0000356 magnetization
augmentation part 54.0307703 magnetization
free energy = -0.227939186719E+04 energy without entropy= -0.227941562799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1319174E-03 (-0.1675391E-03)
number of electron 1204.0000356 magnetization
augmentation part 54.0311273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
0.9399
free energy = -0.227939199911E+04 energy without entropy= -0.227941576103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1924399E-04 (-0.4413126E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0309106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
1.0029 1.9619
free energy = -0.227939197986E+04 energy without entropy= -0.227941573233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.6905582E-05 (-0.4734423E-05)
number of electron 1204.0000356 magnetization
augmentation part 54.0309106 magnetization
free energy = -0.227939197296E+04 energy without entropy= -0.227941570435E+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 -89.4937 2 -89.9794 3 -90.3001 4 -88.6673 5 -89.6391
6 -88.8982 7 -90.0135 8 -89.2637 9 -89.2558 10 -88.8305
11 -89.0634 12 -88.8618 13 -89.4033 14 -88.7294 15 -88.5827
16 -89.8747 17 -89.9118 18 -90.1459 19 -91.0108 20 -89.6101
21 -88.6483 22 -89.4807 23 -89.0050 24 -88.1910 25 -90.1269
26 -89.0466 27 -89.2887 28 -90.0622 29 -89.1023 30 -89.1703
31 -87.6792 32 -89.1493 33 -89.3304 34 -89.1723 35 -90.0126
36 -88.8403 37 -88.5386 38 -89.2837 39 -87.9610 40 -90.6573
41 -91.3749 42 -90.9539 43 -90.1132 44 -88.9908 45 -89.8606
46 -89.1910 47 -90.1182 48 -88.5507 49 -90.4975 50 -89.1454
51 -88.8855 52 -89.3187 53 -88.5645 54 -89.3737 55 -89.4681
56 -89.2721 57 -89.2366 58 -88.9801 59 -89.0410 60 -89.3939
61 -89.4639 62 -89.4815 63 -89.7250 64 -89.7839 65 -88.0769
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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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26.684 37.240 0.003 0.016 -0.020 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 1009.63688 1009.63688 1009.63688
Ewald -5177.64092 -8314.18107 -4968.02431 650.59256 -1766.46192 949.59860
Hartree 13030.80197 10473.80387 12498.17261 416.89982 -1775.59160 457.27216
E(xc) -4966.87467 -4968.54238 -4965.61051 1.46667 0.72191 1.38534
Local -22806.57710-17158.27989-22404.02615 -1033.54099 3595.88518 -1331.77116
n-local -577.76799 -581.25870 -541.90396 -12.33221 -3.54616 6.82998
augment 254.67696 256.67132 245.83934 0.62519 -2.52871 -5.09377
Kinetic 19037.55230 19121.36366 18898.43675 -20.47168 -45.99720 -105.21809
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.1925723 -160.7863080 -227.4793537 3.2393572 2.4814811 -26.9969444
in kB -62.3165619 -51.0704855 -72.2541688 1.0289156 0.7881918 -8.5750278
external PRESSURE = -61.8804054 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.184E+02 0.147E+02 0.256E+02 0.476E-12 0.136E-11 -.426E-13 0.185E+02 -.147E+02 -.255E+02 -.119E-01 0.202E-01 0.757E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68382 1.52216 17.07133 0.001003 0.001490 -0.008052
4.51017 1.48834 6.59653 -0.003425 -0.003731 0.008379
16.87449 4.72214 0.69930 -0.000611 -0.005482 0.006336
5.33550 4.13642 5.06754 -0.005931 0.000385 -0.000275
1.69901 1.83782 9.01024 -0.000243 0.020018 -0.004521
4.82130 1.82848 13.46262 -0.004191 -0.014724 0.012807
1.63919 4.69030 10.62422 0.002804 -0.007936 0.018914
4.62611 4.64778 12.00531 -0.001080 0.017499 0.011211
0.30418 7.92726 17.02790 -0.004637 -0.006343 0.004104
4.34605 7.14303 6.17006 -0.002681 -0.001851 -0.005685
1.16301 10.23741 2.25612 -0.005197 0.005972 0.003026
4.20782 9.49825 3.78322 0.003849 0.001612 0.003566
1.47815 6.46414 7.95258 -0.013202 -0.011092 -0.023452
4.95568 6.87258 14.44118 0.001614 -0.013109 0.009940
5.08476 10.01459 13.88479 -0.000926 0.005009 -0.004871
1.38304 13.25393 0.08344 0.003208 -0.006829 -0.001194
4.49203 13.79470 7.09054 -0.003639 -0.009454 0.007051
1.69042 15.88600 2.23463 0.004519 0.000229 -0.010931
4.13511 15.99865 4.69107 -0.000438 0.018555 0.005300
1.47571 14.61163 8.01727 -0.011881 -0.008671 0.020050
4.43304 13.06114 14.81932 -0.000724 0.004336 0.004506
1.60843 16.20802 10.76437 -0.004080 -0.015842 -0.003300
4.64677 15.89829 12.41442 0.003730 -0.007399 0.004016
6.90785 2.14273 15.70079 -0.002718 -0.009652 -0.007612
9.98353 1.60851 6.54608 -0.005115 0.009680 0.003657
7.06009 5.24040 2.96014 0.002610 0.016417 0.002701
9.74722 4.07087 4.29073 -0.003854 -0.000474 -0.002823
7.27040 1.47769 8.43595 0.000147 0.018813 -0.001351
9.87975 2.07222 14.62515 -0.004648 -0.016488 0.027457
7.52140 4.35791 10.00809 -0.018401 0.005271 -0.016486
9.80748 4.40237 12.44576 -0.055625 0.078290 0.078876
7.22372 7.00153 0.34606 0.019038 0.004976 -0.008473
9.98507 7.35947 5.67748 0.006489 0.009721 0.007385
6.98731 9.88822 2.03983 -0.004156 -0.035014 0.028907
9.73963 10.18065 3.91176 -0.006197 -0.006565 -0.004042
7.64925 6.87466 7.91890 0.008869 0.014467 0.000596
7.64207 11.20291 11.34598 0.013004 0.006276 0.003228
10.27060 11.40627 12.89484 0.002710 -0.019623 0.022564
7.18702 12.23032 16.63895 0.013616 -0.006975 -0.002894
10.24628 13.26219 6.62360 0.003709 0.006155 0.008118
7.11931 15.97497 3.37351 0.002359 0.012503 0.012152
9.99201 15.99834 4.73968 0.004537 0.014873 0.003822
7.47225 13.66766 8.65284 0.004677 0.010213 0.011299
10.23182 13.82303 14.80763 -0.006819 -0.022029 0.003518
7.35931 16.16391 10.64544 0.008313 -0.011747 -0.000702
9.58686 16.53764 13.05612 -0.009017 0.041648 -0.012925
12.34219 1.19497 16.72088 0.011801 -0.004336 -0.004560
15.96926 1.33401 7.53335 -0.001672 0.010669 0.002329
14.06918 3.25607 1.49707 -0.004745 -0.001221 -0.009651
15.38500 3.00474 4.66256 -0.011433 0.008296 0.003997
12.91614 1.82202 8.96876 0.002988 0.008298 0.001275
15.46019 0.19007 15.57464 0.001300 0.006673 -0.006452
13.02738 3.89408 11.44196 0.022518 0.003091 -0.015620
15.90091 5.04790 12.27995 -0.000783 -0.006226 -0.001098
13.26453 8.06622 16.98643 -0.010488 -0.016639 -0.000705
16.99820 5.53113 5.59527 -0.031441 -0.004113 0.006990
12.13638 10.55617 1.56479 0.000120 0.002883 -0.010332
16.79832 10.32198 5.19028 -0.006871 0.000713 0.014732
15.29561 8.20500 14.41457 -0.006218 0.005601 0.009318
12.36209 12.16895 11.12938 0.011113 0.010606 0.000122
14.93004 11.30263 12.97099 -0.008038 -0.001208 0.022398
12.62944 13.61698 16.86389 0.019726 -0.022433 0.024332
16.03745 13.09125 6.83329 0.011683 -0.007046 0.008249
11.95429 16.26411 2.05861 0.005903 -0.004030 0.006998
14.36014 13.42841 4.34406 0.004640 -0.005180 -0.003633
13.17837 13.27973 8.52439 0.009327 0.008052 -0.013452
15.66323 13.31842 15.30933 -0.009920 -0.006010 -0.002635
13.64267 15.79744 10.71917 -0.002418 -0.006141 -0.007371
16.18628 15.98365 12.77730 -0.004174 -0.003384 0.009437
1.37112 0.57059 1.55469 -0.007344 0.000889 0.013589
0.90443 3.41504 0.02525 -0.008359 0.005327 0.008230
4.03694 5.44411 5.39340 0.021621 -0.006474 0.008391
3.22503 2.16302 7.87833 0.015279 -0.008869 0.008265
5.82224 5.04654 10.59857 0.006958 0.007927 -0.009436
17.05151 9.11841 1.28063 0.020904 -0.000521 -0.012896
2.78251 9.22119 2.52157 0.003433 0.007140 0.005230
2.83191 7.58280 7.28571 0.009033 0.000975 0.013905
17.14633 8.41116 9.20117 0.001221 -0.023305 -0.027507
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7.49549 8.24808 9.96841 -0.005888 -0.001977 0.002774
13.36058 16.45173 4.07968 0.005538 -0.011995 0.010671
14.23723 17.03306 2.65380 0.006298 -0.003371 -0.005461
12.98408 0.91085 3.37909 -0.004555 -0.006864 -0.007473
13.68477 3.96411 6.21240 0.008893 -0.004497 -0.005056
13.68314 4.77038 4.64486 -0.003450 0.011688 -0.007645
12.90216 3.17941 4.81514 -0.003696 0.001983 -0.000426
15.82480 6.70239 7.03743 0.003319 0.005821 0.012648
11.00937 6.35193 8.16961 0.000161 -0.002758 0.002850
0.67761 9.24697 8.97110 0.006654 -0.000021 -0.006716
16.11997 11.89123 11.13880 0.012757 -0.010087 0.037802
10.12534 9.21151 13.43294 0.000185 -0.091710 -0.037684
9.13014 6.47874 16.43256 0.013120 -0.024713 -0.038421
15.03105 6.92327 0.65481 0.035400 -0.028647 -0.013169
10.67185 7.75163 15.45489 -0.000848 0.000035 -0.006384
12.04844 7.12440 14.49522 0.003412 0.002560 0.006691
10.89314 5.98815 15.22496 0.005431 0.002223 0.010401
-----------------------------------------------------------------------------------
total drift: 0.073956 -0.025019 0.061962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3919729577 eV
energy without entropy= -2279.4157043488 energy(sigma->0) = -2279.39988342
d Force = 0.3095636E-03[-0.341E-04, 0.653E-03] d Energy = 0.3243711E-03-0.148E-04
d Force =-0.1061100E+01[-0.106E+01,-0.106E+01] d Ewald =-0.1061101E+01 0.240E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1398204E-02 (-0.1834218E-01)
number of electron 1204.0000357 magnetization
augmentation part 54.0307461 magnetization
free energy = -0.227939337807E+04 energy without entropy= -0.227941721856E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3846934E-03 (-0.4862585E-03)
number of electron 1204.0000357 magnetization
augmentation part 54.0309168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
0.9210
free energy = -0.227939376276E+04 energy without entropy= -0.227941756986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4160522E-04 (-0.1516535E-04)
number of electron 1204.0000357 magnetization
augmentation part 54.0310036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
1.0647 1.6545
free energy = -0.227939372116E+04 energy without entropy= -0.227941752711E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1484672E-04 (-0.9209862E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0307745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.0448 0.9106 0.9106
free energy = -0.227939370631E+04 energy without entropy= -0.227941751028E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.6821938E-07 (-0.2022134E-05)
number of electron 1204.0000357 magnetization
augmentation part 54.0307745 magnetization
free energy = -0.227939370638E+04 energy without entropy= -0.227941750595E+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 -89.4943 2 -89.9819 3 -90.3012 4 -88.6656 5 -89.6398
6 -88.8976 7 -90.0132 8 -89.2617 9 -89.2553 10 -88.8299
11 -89.0628 12 -88.8644 13 -89.4016 14 -88.7311 15 -88.5824
16 -89.8741 17 -89.9099 18 -90.1462 19 -91.0120 20 -89.6109
21 -88.6464 22 -89.4798 23 -89.0043 24 -88.1916 25 -90.1282
26 -89.0465 27 -89.2891 28 -90.0603 29 -89.1031 30 -89.1692
31 -87.6690 32 -89.1500 33 -89.3295 34 -89.1767 35 -90.0124
36 -88.8402 37 -88.5371 38 -89.2811 39 -87.9606 40 -90.6553
41 -91.3746 42 -90.9548 43 -90.1123 44 -88.9877 45 -89.8598
46 -89.1903 47 -90.1205 48 -88.5507 49 -90.4980 50 -89.1464
51 -88.8858 52 -89.3196 53 -88.5620 54 -89.3740 55 -89.4685
56 -89.2733 57 -89.2374 58 -88.9814 59 -89.0407 60 -89.3909
61 -89.4648 62 -89.4819 63 -89.7261 64 -89.7853 65 -88.0776
66 -90.4201 67 -90.2075 68 -89.3015 69 -89.8224 70 -54.0400
71 -54.2575 72 -52.8419 73 -53.4249 74 -52.8574 75 -53.3296
76 -53.0853 77 -53.0641 78 -54.7498 79 -52.7257 80 -52.9587
81 -53.3640 82 -53.2280 83 -52.8879 84 -52.8387 85 -53.0914
86 -53.2042 87 -52.2499 88 -52.4794 89 -53.6681 90 -53.0848
91 -52.8088 92 -53.3685 93 -51.8684 94 -53.3757 95 -54.2058
96 -52.8673 97 -53.4210 98 -53.1005 99 -53.3703 100 -53.2729
101 -54.3861 102 -53.1336 103 -53.0824 104 -53.1467 105 -53.3777
106 -53.3369 107 -52.5657 108 -52.8778 109 -52.7189 110 -52.5287
111 -53.1336 112 -52.4172 113 -51.5779 114 -54.5303 115 -52.8316
116 -53.7387 117 -53.1739 118 -52.6518 119 -53.3499 120 -52.8739
121 -52.7832 122 -53.1589 123 -52.6503 124 -53.1185 125 -52.6314
126 -53.6062 127 -53.3866 128 -54.0688 129 -75.3043 130 -75.0391
131 -75.3034 132 -75.4306 133 -75.0644 134 -75.3779 135 -74.9177
136 -75.2303 137 -75.7010 138 -76.5087 139 -75.1806 140 -74.9432
141 -75.5634 142 -75.5548 143 -74.6233 144 -75.6755 145 -75.9722
146 -75.6495 147 -75.9756 148 -77.2799 149 -76.0907 150 -75.5383
151 -75.5272 152 -75.3319 153 -75.1271 154 -75.2098 155 -75.5455
156 -75.5433 157 -75.2842 158 -75.6324 159 -75.5731 160 -75.4268
161 -74.3832 162 -75.1601 163 -71.5218 164 -74.4251 165 -74.9877
166 -74.9933 167 -75.3321 168 -74.8497 169 -75.4032 170 -75.0225
171 -75.2466 172 -74.8933 173 -75.2489 174 -74.9249 175 -75.1459
176 -75.1265 177 -74.6766 178 -73.5474 179 -76.0614 180 -76.0103
181 -76.1078 182 -77.2564 183 -75.6427 184 -75.5327 185 -75.1887
186 -75.4002 187 -75.0837 188 -75.3779 189 -74.1744 190 -75.8400
191 -76.5020 192 -75.7208 193 -74.8927 194 -75.4988 195 -75.0237
196 -75.4044 197 -75.4742 198 -75.4200 199 -75.5027 200 -75.3645
201 -75.2682 202 -75.1219 203 -75.4766 204 -75.4083 205 -75.4288
206 -75.3580 207 -75.1749 208 -75.6288 209 -75.5880 210 -75.3820
211 -75.4236 212 -75.5156 213 -75.3714 214 -75.3336 215 -75.5315
216 -75.1710 217 -36.7753 218 -35.8191 219 -35.1532 220 -36.9801
221 -35.7632 222 -37.0759 223 -35.1585 224 -35.0549 225 -35.4539
226 -34.9121 227 -33.9574 228 -35.2879 229 -37.6341 230 -35.2352
231 -35.4303 232 -35.4186 233 -36.6546 234 -36.6415 235 -35.6116
236 -36.0138 237 -35.4147 238 -37.6618 239 -37.9920 240 -36.9263
241 -37.1788 242 -36.7163 243 -37.0885 244 -37.0226 245 -37.0288
246 -36.5775 247 -36.7997 248 -37.2234 249 -37.0849 250 -36.5631
251 -36.8910 252 -36.9115 253 -37.0912 254 -36.1935 255 -36.1330
256 -36.8635 257 -36.9998 258 -36.4557 259 -37.1330 260 -36.0687
261 -37.3419 262 -38.0779 263 -36.8619 264 -37.2467 265 -36.9826
266 -37.1110 267 -37.1588 268 -37.0088 269 -36.8394 270 -37.2158
271 -37.3006 272 -36.9511 273 -37.7379 274 -37.9479 275 -36.9716
276 -37.1866 277 -36.8292 278 -37.2333 279 -36.9595 280 -37.0519
281 -36.4983 282 -36.6097 283 -37.2387 284 -37.0833 285 -36.7361
286 -36.8105 287 -36.8240 288 -37.1143 289 -36.1689 290 -36.6190
291 -36.8788 292 -37.0020 293 -36.3642 294 -37.0616 295 -36.0986
296 -37.4016 297 -38.2350 298 -36.9074 299 -37.1155 300 -36.9233
301 -37.1204 302 -37.2716 303 -37.0118 304 -36.9976 305 -37.1729
306 -37.4119 307 -37.1636 308 -36.5685 309 -36.5476 310 -36.6578
311 -36.7760 312 -36.7185 313 -36.7961 314 -36.5954 315 -36.6087
316 -36.6532 317 -36.3197 318 -36.1928 319 -36.5060 320 -37.0567
321 -36.9627 322 -37.1403 323 -36.3395 324 -36.4445 325 -36.4134
326 -35.5411 327 -35.5242 328 -35.5118 329 -37.6893 330 -38.0686
331 -38.0341 332 -36.8556 333 -36.7130 334 -36.8299 335 -37.5674
336 -37.4412 337 -37.1810 338 -37.1275 339 -37.1224 340 -37.2921
341 -36.4938 342 -36.5829 343 -36.4550 344 -37.1626 345 -37.2139
346 -37.2448 347 -36.6538 348 -36.6762 349 -36.6312 350 -36.6819
351 -36.5931 352 -36.5411 353 -37.0032 354 -36.9467 355 -36.9220
356 -36.5324 357 -36.6330 358 -36.4885 359 -36.8461 360 -36.8644
361 -37.0020 362 -36.4320 363 -36.5228 364 -36.5052 365 -37.3985
366 -37.6038 367 -37.5333 368 -37.1367 369 -37.2011 370 -37.3202
371 -39.2055 372 -36.6986 373 -37.0085 374 -39.7474 375 -39.5577
376 -38.9525 377 -39.7481 378 -36.3366 379 -36.4931 380 -36.2039
E-fermi : 0.8048 XC(G=0): -7.1986 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5175.75903 -8314.49718 -4967.64962 651.06122 -1768.19921 949.59121
Hartree 13032.75871 10473.58120 12498.37774 416.97955 -1777.77481 457.28679
E(xc) -4966.88443 -4968.55354 -4965.61899 1.46628 0.70216 1.38579
Local -22810.42860-17157.83694-22404.58757 -1034.00528 3599.86588 -1331.75341
n-local -577.73206 -581.18945 -541.87929 -12.32254 -3.48759 6.82524
augment 254.67736 256.67316 245.83517 0.62064 -2.52563 -5.09490
Kinetic 19037.60865 19121.42012 18898.44282 -20.52448 -45.05346 -105.25696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.1225261 -160.7657595 -227.4428728 3.2753850 3.5273311 -27.0162444
in kB -62.2943132 -51.0639587 -72.2425814 1.0403591 1.1203846 -8.5811580
external PRESSURE = -61.8669511 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.183E+02 0.148E+02 0.261E+02 -.725E-12 -.711E-14 0.391E-12 0.184E+02 -.148E+02 -.260E+02 -.932E-02 0.114E-01 0.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68357 1.52230 17.07116 0.001182 0.000429 -0.006341
4.50998 1.48847 6.59664 0.001963 -0.004880 0.002662
16.87447 4.72195 0.69937 -0.002053 0.002425 0.002938
5.33513 4.13641 5.06795 0.005306 0.007090 -0.005412
1.69887 1.83799 9.01019 0.001017 0.015299 0.000277
4.82135 1.82829 13.46279 -0.000220 -0.006405 0.003581
1.63927 4.69024 10.62437 0.001561 -0.007417 0.012617
4.62603 4.64798 12.00547 0.001820 0.011846 0.001321
0.30418 7.92731 17.02820 -0.000422 -0.004398 -0.000349
4.34596 7.14313 6.17012 -0.001450 -0.009070 0.001324
1.16279 10.23747 2.25614 -0.001204 0.005074 -0.000314
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11.59725 3.14008 7.43669 -0.007158 0.001808 -0.010544
12.11740 0.50683 10.77662 0.004622 -0.007517 0.001849
14.36115 6.01181 13.78100 -0.004045 -0.002223 0.000573
13.22073 16.53225 15.39791 0.000438 0.006203 0.003554
15.03968 9.05711 12.10879 -0.001547 0.010121 -0.002015
10.81323 12.37976 0.56391 0.005812 -0.004217 0.003631
16.47891 14.57223 4.89331 -0.004370 0.001296 -0.006677
13.72149 14.84920 1.49515 0.000379 -0.001037 0.001363
0.21541 14.73323 14.32727 -0.007640 -0.000804 0.001596
6.49559 4.21115 7.21202 0.001999 0.000296 0.009508
7.38532 3.25714 6.02757 0.002887 -0.004721 0.001542
7.49748 5.01936 5.99801 -0.007284 -0.002848 0.001925
3.58125 3.16399 15.11448 0.011846 0.001161 -0.001264
2.49376 2.06184 14.22839 -0.002000 -0.008260 0.000572
3.53697 1.43460 15.52780 -0.000282 0.002014 -0.005160
3.34912 7.08813 16.31097 0.000789 0.008628 0.004817
2.51666 6.48986 14.84331 0.005018 -0.002130 -0.001775
3.56594 5.40628 15.80018 -0.009631 0.004099 -0.001419
5.17037 8.94999 16.21271 -0.003763 0.001750 -0.003676
4.92535 10.69980 16.39010 0.006822 0.008606 0.003140
3.63580 9.67573 15.70695 0.004696 -0.006971 0.000297
0.39334 16.23264 6.43424 0.006916 -0.000898 0.001955
2.07468 16.67364 6.78900 -0.002724 -0.000007 0.001699
1.70456 15.31024 5.70500 -0.000990 0.000582 0.002136
6.23571 7.43112 3.57181 -0.004326 0.000175 -0.002283
7.08693 6.74574 4.96551 0.000072 -0.005535 0.000088
7.99030 7.41436 3.59767 0.003763 0.000148 -0.003223
6.97362 9.72621 16.17495 -0.004645 -0.011917 0.000207
7.77728 10.54747 14.80663 -0.001435 0.004035 -0.005835
8.63903 10.23671 16.30672 0.004566 -0.002174 0.001668
7.23982 14.79589 1.25004 -0.000674 -0.001069 0.001204
6.73034 16.50232 1.03460 -0.001777 -0.000822 -0.001590
8.46111 16.11882 1.36218 0.006413 -0.000168 -0.001744
16.19148 15.93778 7.72040 0.004228 0.000582 -0.002971
15.68668 16.71192 9.21115 -0.002046 -0.009908 0.003538
14.52723 16.51731 7.88043 0.006031 0.002673 0.003754
12.24475 4.41471 2.50619 -0.003185 -0.004812 -0.002151
13.64095 5.53541 2.39313 0.010815 -0.000439 0.003338
12.65303 5.18085 0.94967 -0.007341 -0.001451 -0.001497
16.97522 15.76725 16.83384 -0.006645 -0.002790 0.001094
15.30419 15.13911 16.89321 0.005874 -0.000226 -0.001331
15.75030 16.50644 0.68539 0.001077 -0.005422 -0.003400
14.28217 2.06854 12.58464 -0.009908 0.002470 -0.000952
13.45540 3.12405 13.75665 0.000539 -0.001483 0.001312
12.50413 1.94349 12.83224 0.009123 0.000393 -0.001889
0.94066 7.54965 4.66294 0.000449 0.007281 -0.000993
1.39528 6.09108 3.75186 0.000696 -0.000355 -0.002822
16.94640 6.83432 3.50333 0.004933 -0.001279 0.001382
14.58088 9.92301 4.15522 0.007493 0.004040 0.007620
15.37230 8.38314 4.55999 0.006659 -0.002706 -0.000937
14.62077 9.35316 5.83797 -0.005764 0.004673 0.004019
11.36251 14.40706 10.28684 -0.002898 -0.006290 0.003461
10.39734 12.94532 10.12956 0.000601 0.003424 -0.006244
10.44974 13.78663 11.67315 0.001353 0.008109 0.003551
15.69964 13.92606 2.29888 0.001540 -0.000244 0.000457
16.04726 12.31797 2.96680 0.000692 0.004126 0.005121
14.59728 12.56023 1.98651 -0.010659 -0.002359 -0.002571
13.41656 14.44565 12.75129 -0.009697 -0.000112 0.005121
13.03225 16.15820 13.00327 0.004111 0.000327 -0.004862
11.80014 15.06266 12.38189 0.003011 -0.004669 -0.001431
3.47486 11.67332 6.32878 -0.002639 0.003383 0.000363
5.24658 11.62099 6.14456 0.006259 0.006403 -0.000559
4.50626 11.47409 7.75980 -0.000560 -0.010256 -0.002630
9.17551 8.08341 9.43950 0.005223 0.000755 0.000575
8.09407 9.21676 8.60063 -0.001022 -0.002542 0.002665
7.49543 8.24759 9.96827 -0.006127 0.000332 0.002096
13.36079 16.45118 4.08000 0.003444 -0.000163 -0.007184
14.23724 17.03317 2.65359 0.007153 -0.005261 -0.006155
12.98397 0.91028 3.37830 -0.007287 0.002968 -0.002258
13.68509 3.96345 6.21204 0.008271 0.000413 0.002782
13.68290 4.77075 4.64436 -0.001600 -0.003604 0.002121
12.90207 3.17970 4.81548 -0.009834 -0.004401 -0.005279
15.82495 6.70210 7.03725 0.001459 0.006482 0.013140
11.00948 6.35153 8.17023 0.005106 0.003080 -0.002849
0.67773 9.24667 8.97042 0.004701 -0.001937 -0.003045
16.12027 11.89126 11.13910 0.006482 0.000989 0.005273
10.12543 9.21069 13.43270 0.000877 -0.010802 0.003025
9.13000 6.47863 16.43250 0.002239 -0.001567 -0.001414
15.03116 6.92303 0.65483 0.015930 -0.014248 -0.003235
10.67174 7.75162 15.45427 -0.004950 0.004687 -0.001581
12.04845 7.12483 14.49534 0.001492 -0.001735 0.011936
10.89342 5.98825 15.22590 0.003185 -0.001666 0.006133
-----------------------------------------------------------------------------------
total drift: 0.069482 -0.020186 0.074499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3937063768 eV
energy without entropy= -2279.4175059453 energy(sigma->0) = -2279.40163957
d Force = 0.1706836E-02[ 0.927E-03, 0.249E-02] d Energy = 0.1733419E-02-0.266E-04
d Force =-0.1940520E+01[-0.194E+01,-0.194E+01] d Ewald =-0.1940518E+01-0.136E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001733 1 .order -0.001707 -0.002487 -0.000927
(g-gl).g = 0.779E-02 g.g = 0.781E-02 gl.gl = 0.741E-02
g(Force) = 0.781E-02 g(Stress)= 0.000E+00 ortho =-0.134E-03
gamma = 1.05072
trial = 0.32437
opt step = 0.51697 (harmonic = 0.51697) maximal distance =0.00187460
next E = -2279.393955 (d E = -0.00198)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1578052E-03 (-0.6449095E-02)
number of electron 1204.0000358 magnetization
augmentation part 54.0308443 magnetization
free energy = -0.227939386411E+04 energy without entropy= -0.227941773560E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1398003E-03 (-0.1723726E-03)
number of electron 1204.0000358 magnetization
augmentation part 54.0309496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
0.9295
free energy = -0.227939400391E+04 energy without entropy= -0.227941785581E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1487347E-04 (-0.4743885E-05)
number of electron 1204.0000358 magnetization
augmentation part 54.0309974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
1.0322 1.8115
free energy = -0.227939398904E+04 energy without entropy= -0.227941784202E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.5003574E-05 (-0.3693974E-05)
number of electron 1204.0000358 magnetization
augmentation part 54.0309974 magnetization
free energy = -0.227939398404E+04 energy without entropy= -0.227941783844E+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 -89.4947 2 -89.9834 3 -90.3020 4 -88.6646 5 -89.6401
6 -88.8973 7 -90.0130 8 -89.2605 9 -89.2551 10 -88.8295
11 -89.0625 12 -88.8659 13 -89.4007 14 -88.7322 15 -88.5821
16 -89.8737 17 -89.9087 18 -90.1464 19 -91.0125 20 -89.6112
21 -88.6451 22 -89.4791 23 -89.0038 24 -88.1920 25 -90.1290
26 -89.0465 27 -89.2895 28 -90.0591 29 -89.1037 30 -89.1684
31 -87.6635 32 -89.1509 33 -89.3290 34 -89.1793 35 -90.0122
36 -88.8401 37 -88.5361 38 -89.2795 39 -87.9601 40 -90.6540
41 -91.3742 42 -90.9552 43 -90.1115 44 -88.9855 45 -89.8592
46 -89.1895 47 -90.1219 48 -88.5508 49 -90.4985 50 -89.1471
51 -88.8860 52 -89.3202 53 -88.5604 54 -89.3741 55 -89.4692
56 -89.2742 57 -89.2379 58 -88.9823 59 -89.0406 60 -89.3889
61 -89.4652 62 -89.4819 63 -89.7269 64 -89.7862 65 -88.0780
66 -90.4203 67 -90.2076 68 -89.3003 69 -89.8223 70 -54.0402
71 -54.2582 72 -52.8420 73 -53.4258 74 -52.8569 75 -53.3299
76 -53.0855 77 -53.0634 78 -54.7495 79 -52.7254 80 -52.9582
81 -53.3634 82 -53.2277 83 -52.8873 84 -52.8385 85 -53.0906
86 -53.2043 87 -52.2471 88 -52.4802 89 -53.6672 90 -53.0846
91 -52.8105 92 -53.3673 93 -51.8664 94 -53.3758 95 -54.2063
96 -52.8680 97 -53.4212 98 -53.0995 99 -53.3699 100 -53.2731
101 -54.3868 102 -53.1335 103 -53.0824 104 -53.1466 105 -53.3789
106 -53.3365 107 -52.5653 108 -52.8776 109 -52.7191 110 -52.5287
111 -53.1333 112 -52.4177 113 -51.5783 114 -54.5304 115 -52.8312
116 -53.7392 117 -53.1740 118 -52.6505 119 -53.3500 120 -52.8743
121 -52.7815 122 -53.1593 123 -52.6491 124 -53.1181 125 -52.6321
126 -53.6068 127 -53.3872 128 -54.0705 129 -75.3050 130 -75.0385
131 -75.3037 132 -75.4302 133 -75.0634 134 -75.3776 135 -74.9177
136 -75.2301 137 -75.7016 138 -76.5092 139 -75.1819 140 -74.9457
141 -75.5637 142 -75.5543 143 -74.6227 144 -75.6757 145 -75.9718
146 -75.6491 147 -75.9765 148 -77.2800 149 -76.0909 150 -75.5375
151 -75.5280 152 -75.3317 153 -75.1267 154 -75.2093 155 -75.5453
156 -75.5446 157 -75.2843 158 -75.6321 159 -75.5732 160 -75.4260
161 -74.3796 162 -75.1592 163 -71.5229 164 -74.4209 165 -74.9878
166 -74.9940 167 -75.3323 168 -74.8510 169 -75.4030 170 -75.0240
171 -75.2460 172 -74.8938 173 -75.2509 174 -74.9233 175 -75.1441
176 -75.1257 177 -74.6790 178 -73.5495 179 -76.0611 180 -76.0106
181 -76.1083 182 -77.2563 183 -75.6417 184 -75.5316 185 -75.1872
186 -75.3997 187 -75.0841 188 -75.3773 189 -74.1744 190 -75.8411
191 -76.5030 192 -75.7221 193 -74.8920 194 -75.4991 195 -75.0235
196 -75.4056 197 -75.4750 198 -75.4200 199 -75.5034 200 -75.3648
201 -75.2695 202 -75.1224 203 -75.4771 204 -75.4074 205 -75.4277
206 -75.3591 207 -75.1768 208 -75.6296 209 -75.5874 210 -75.3809
211 -75.4231 212 -75.5158 213 -75.3710 214 -75.3329 215 -75.5317
216 -75.1693 217 -36.7766 218 -35.8199 219 -35.1532 220 -36.9776
221 -35.7624 222 -37.0755 223 -35.1598 224 -35.0546 225 -35.4545
226 -34.9106 227 -33.9557 228 -35.2874 229 -37.6350 230 -35.2364
231 -35.4315 232 -35.4188 233 -36.6580 234 -36.6438 235 -35.6119
236 -36.0138 237 -35.4160 238 -37.6638 239 -37.9933 240 -36.9254
241 -37.1775 242 -36.7165 243 -37.0879 244 -37.0226 245 -37.0265
246 -36.5772 247 -36.8006 248 -37.2234 249 -37.0860 250 -36.5622
251 -36.8880 252 -36.9099 253 -37.0894 254 -36.1883 255 -36.1320
256 -36.8629 257 -36.9997 258 -36.4578 259 -37.1337 260 -36.0651
261 -37.3428 262 -38.0795 263 -36.8606 264 -37.2476 265 -36.9824
266 -37.1095 267 -37.1569 268 -37.0083 269 -36.8417 270 -37.2184
271 -37.2988 272 -36.9526 273 -37.7376 274 -37.9473 275 -36.9709
276 -37.1893 277 -36.8290 278 -37.2320 279 -36.9597 280 -37.0540
281 -36.4966 282 -36.6080 283 -37.2377 284 -37.0824 285 -36.7372
286 -36.8121 287 -36.8245 288 -37.1138 289 -36.1688 290 -36.6219
291 -36.8757 292 -37.0006 293 -36.3641 294 -37.0611 295 -36.0968
296 -37.4030 297 -38.2358 298 -36.9087 299 -37.1158 300 -36.9226
301 -37.1205 302 -37.2733 303 -37.0133 304 -36.9978 305 -37.1727
306 -37.4131 307 -37.1631 308 -36.5682 309 -36.5479 310 -36.6565
311 -36.7782 312 -36.7191 313 -36.7934 314 -36.5984 315 -36.6087
316 -36.6514 317 -36.3183 318 -36.1951 319 -36.5056 320 -37.0562
321 -36.9633 322 -37.1420 323 -36.3398 324 -36.4443 325 -36.4135
326 -35.5411 327 -35.5249 328 -35.5118 329 -37.6897 330 -38.0672
331 -38.0341 332 -36.8565 333 -36.7119 334 -36.8292 335 -37.5676
336 -37.4439 337 -37.1798 338 -37.1273 339 -37.1225 340 -37.2940
341 -36.4929 342 -36.5842 343 -36.4529 344 -37.1648 345 -37.2156
346 -37.2445 347 -36.6526 348 -36.6789 349 -36.6319 350 -36.6783
351 -36.5927 352 -36.5401 353 -37.0021 354 -36.9467 355 -36.9245
356 -36.5295 357 -36.6347 358 -36.4875 359 -36.8460 360 -36.8650
361 -36.9987 362 -36.4320 363 -36.5201 364 -36.5054 365 -37.3963
366 -37.6045 367 -37.5355 368 -37.1387 369 -37.1995 370 -37.3223
371 -39.2067 372 -36.6979 373 -37.0073 374 -39.7516 375 -39.5467
376 -38.9481 377 -39.7444 378 -36.3392 379 -36.4935 380 -36.2067
E-fermi : 0.8025 XC(G=0): -7.1986 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6489 2.00000
2 -21.2125 2.00000
3 -20.6553 2.00000
4 -20.5215 2.00000
5 -20.5068 2.00000
6 -20.4033 2.00000
7 -20.3380 2.00000
8 -20.2669 2.00000
9 -20.2453 2.00000
10 -20.2170 2.00000
11 -20.1903 2.00000
12 -20.1598 2.00000
13 -20.1420 2.00000
14 -20.1054 2.00000
15 -20.1038 2.00000
16 -20.0749 2.00000
17 -20.0197 2.00000
18 -19.9244 2.00000
19 -19.8771 2.00000
20 -19.8356 2.00000
21 -19.8036 2.00000
22 -19.7778 2.00000
23 -19.7410 2.00000
24 -19.7241 2.00000
25 -19.6975 2.00000
26 -19.6734 2.00000
27 -19.6675 2.00000
28 -19.6410 2.00000
29 -19.6230 2.00000
30 -19.6196 2.00000
31 -19.5885 2.00000
32 -19.5634 2.00000
33 -19.5191 2.00000
34 -19.4798 2.00000
35 -19.4695 2.00000
36 -19.4513 2.00000
37 -19.4209 2.00000
38 -19.4003 2.00000
39 -19.3547 2.00000
40 -19.3362 2.00000
41 -19.3134 2.00000
42 -19.3015 2.00000
43 -19.2837 2.00000
44 -19.2737 2.00000
45 -19.2402 2.00000
46 -19.2287 2.00000
47 -19.1955 2.00000
48 -19.1879 2.00000
49 -19.1780 2.00000
50 -19.1482 2.00000
51 -19.1369 2.00000
52 -19.1236 2.00000
53 -19.1109 2.00000
54 -19.0875 2.00000
55 -19.0655 2.00000
56 -19.0496 2.00000
57 -19.0336 2.00000
58 -19.0195 2.00000
59 -19.0083 2.00000
60 -18.9806 2.00000
61 -18.9653 2.00000
62 -18.9597 2.00000
63 -18.9457 2.00000
64 -18.9344 2.00000
65 -18.9045 2.00000
66 -18.8669 2.00000
67 -18.8591 2.00000
68 -18.8582 2.00000
69 -18.8515 2.00000
70 -18.7917 2.00000
71 -18.7898 2.00000
72 -18.7827 2.00000
73 -18.7684 2.00000
74 -18.7343 2.00000
75 -18.7034 2.00000
76 -18.6644 2.00000
77 -18.6502 2.00000
78 -18.6295 2.00000
79 -18.6088 2.00000
80 -18.5793 2.00000
81 -18.4949 2.00000
82 -18.3694 2.00000
83 -18.3367 2.00000
84 -18.2979 2.00000
85 -18.0533 2.00000
86 -17.9645 2.00000
87 -17.2116 2.00000
88 -15.1338 2.00000
89 -13.6265 2.00000
90 -13.5531 2.00000
91 -13.2415 2.00000
92 -13.0493 2.00000
93 -12.9562 2.00000
94 -12.8501 2.00000
95 -12.7734 2.00000
96 -12.7407 2.00000
97 -12.7321 2.00000
98 -12.6773 2.00000
99 -12.6273 2.00000
100 -12.5667 2.00000
101 -12.5299 2.00000
102 -12.4904 2.00000
103 -12.4675 2.00000
104 -12.4270 2.00000
105 -12.4053 2.00000
106 -12.3756 2.00000
107 -12.3429 2.00000
108 -12.3166 2.00000
109 -12.2926 2.00000
110 -12.2741 2.00000
111 -12.2309 2.00000
112 -12.2244 2.00000
113 -12.1984 2.00000
114 -12.1461 2.00000
115 -12.1416 2.00000
116 -12.1106 2.00000
117 -12.1033 2.00000
118 -12.0669 2.00000
119 -12.0508 2.00000
120 -11.9974 2.00000
121 -11.9836 2.00000
122 -11.9454 2.00000
123 -11.9212 2.00000
124 -11.9116 2.00000
125 -11.8859 2.00000
126 -11.8687 2.00000
127 -11.8453 2.00000
128 -11.8325 2.00000
129 -11.8277 2.00000
130 -11.7749 2.00000
131 -11.7556 2.00000
132 -11.7297 2.00000
133 -11.7180 2.00000
134 -11.6833 2.00000
135 -11.6189 2.00000
136 -11.6033 2.00000
137 -11.5963 2.00000
138 -11.5822 2.00000
139 -11.5227 2.00000
140 -11.5129 2.00000
141 -11.4573 2.00000
142 -11.4108 2.00000
143 -11.3936 2.00000
144 -11.3214 2.00000
145 -11.1655 2.00000
146 -11.0516 2.00000
147 -11.0460 2.00000
148 -10.6337 2.00000
149 -10.4792 2.00000
150 -10.3797 2.00000
151 -10.1432 2.00000
152 -10.0948 2.00000
153 -10.0600 2.00000
154 -9.8806 2.00000
155 -9.8315 2.00000
156 -9.8159 2.00000
157 -9.7766 2.00000
158 -9.6482 2.00000
159 -9.5947 2.00000
160 -9.4834 2.00000
161 -9.4752 2.00000
162 -9.4003 2.00000
163 -9.3788 2.00000
164 -9.3323 2.00000
165 -9.3043 2.00000
166 -9.1984 2.00000
167 -9.1809 2.00000
168 -9.1623 2.00000
169 -9.0747 2.00000
170 -8.9841 2.00000
171 -8.9681 2.00000
172 -8.9204 2.00000
173 -8.8817 2.00000
174 -8.8356 2.00000
175 -8.8011 2.00000
176 -8.7306 2.00000
177 -8.6949 2.00000
178 -8.6458 2.00000
179 -8.5860 2.00000
180 -8.4474 2.00000
181 -8.4016 2.00000
182 -8.3269 2.00000
183 -8.2751 2.00000
184 -8.2175 2.00000
185 -8.1840 2.00000
186 -8.1675 2.00000
187 -8.0968 2.00000
188 -8.0790 2.00000
189 -8.0301 2.00000
190 -7.9788 2.00000
191 -7.9563 2.00000
192 -7.9136 2.00000
193 -7.8380 2.00000
194 -7.7791 2.00000
195 -7.7353 2.00000
196 -7.6997 2.00000
197 -7.6610 2.00000
198 -7.6289 2.00000
199 -7.5865 2.00000
200 -7.5692 2.00000
201 -7.5368 2.00000
202 -7.5137 2.00000
203 -7.4786 2.00000
204 -7.4332 2.00000
205 -7.4090 2.00000
206 -7.3336 2.00000
207 -7.3311 2.00000
208 -7.2864 2.00000
209 -7.2635 2.00000
210 -7.2417 2.00000
211 -7.2019 2.00000
212 -7.1807 2.00000
213 -7.1366 2.00000
214 -7.1194 2.00000
215 -7.0838 2.00000
216 -7.0469 2.00000
217 -7.0199 2.00000
218 -6.9849 2.00000
219 -6.9591 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5174.64035 -8314.68414 -4967.42678 651.33938 -1769.23079 949.58616
Hartree 13033.90612 10473.45604 12498.49768 417.02817 -1779.05401 457.29543
E(xc) -4966.89085 -4968.56079 -4965.62461 1.46607 0.69035 1.38604
Local -22812.69916-17157.58060-22404.91628 -1034.28164 3602.20356 -1331.74470
n-local -577.69667 -581.14780 -541.85872 -12.31581 -3.45959 6.81948
augment 254.67814 256.67470 245.83330 0.61790 -2.52417 -5.09571
Kinetic 19037.64104 19121.45182 18898.44755 -20.55627 -44.50200 -105.28164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.0648543 -160.7538917 -227.4109742 3.2977947 4.1233426 -27.0349414
in kB -62.2759949 -51.0601891 -72.2324495 1.0474771 1.3096955 -8.5870968
external PRESSURE = -61.8562112 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 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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-.348E+02 0.280E+02 0.281E+02 0.388E+02 -.298E+02 -.313E+02 -.406E+01 0.181E+01 0.322E+01 -.800E-06 -.163E-03 -.405E-03
0.580E+01 0.473E+02 -.480E+02 -.545E+01 -.498E+02 0.527E+02 -.352E+00 0.249E+01 -.471E+01 -.815E-04 0.479E-04 -.186E-03
-.534E+02 -.862E+01 -.299E+02 0.584E+02 0.793E+01 0.317E+02 -.506E+01 0.689E+00 -.179E+01 0.118E-03 -.825E-04 -.226E-04
0.363E+01 -.534E+02 0.141E+02 -.382E+01 0.582E+02 -.164E+02 0.194E+00 -.485E+01 0.231E+01 -.223E-04 -.616E-04 -.141E-03
0.298E+02 -.139E+02 -.450E+02 -.329E+02 0.140E+02 0.494E+02 0.313E+01 -.116E+00 -.440E+01 -.956E-04 -.850E-04 0.155E-03
-.160E+02 0.202E+02 -.435E+02 0.165E+02 -.231E+02 0.481E+02 -.513E+00 0.289E+01 -.460E+01 0.427E-04 0.215E-03 -.213E-03
-.527E+02 0.296E+01 0.967E+01 0.575E+02 -.303E+01 -.121E+02 -.479E+01 0.584E-01 0.242E+01 -.942E-04 0.154E-03 -.204E-04
0.888E+01 -.455E+02 -.188E+02 -.103E+02 0.505E+02 0.201E+02 0.139E+01 -.501E+01 -.136E+01 0.528E-04 0.150E-03 -.120E-03
0.107E+02 -.223E+02 -.428E+02 -.111E+02 0.232E+02 0.482E+02 0.387E+00 -.942E+00 -.541E+01 0.979E-04 -.350E-04 -.303E-03
0.100E+02 -.533E+02 0.197E+02 -.104E+02 0.582E+02 -.220E+02 0.404E+00 -.490E+01 0.231E+01 0.118E-03 -.271E-03 0.518E-04
0.343E+02 0.185E+02 0.170E+02 -.386E+02 -.214E+02 -.185E+02 0.425E+01 0.292E+01 0.150E+01 0.172E-03 -.380E-04 -.919E-04
0.230E+02 -.579E+02 -.646E+02 -.216E+02 0.624E+02 0.709E+02 -.149E+01 -.449E+01 -.638E+01 -.387E-04 -.149E-03 -.371E-03
0.797E+01 0.236E+02 -.406E+02 -.117E+02 -.269E+02 0.430E+02 0.377E+01 0.333E+01 -.239E+01 0.134E-03 0.921E-04 -.333E-03
-.338E+02 -.596E+02 -.104E+02 0.372E+02 0.639E+02 0.924E+01 -.342E+01 -.429E+01 0.114E+01 -.144E-03 -.143E-03 -.305E-03
-.221E+02 -.185E+01 0.910E+02 0.209E+02 0.446E+01 -.989E+02 0.118E+01 -.260E+01 0.779E+01 0.613E-04 -.626E-04 -.177E-04
0.213E+01 0.102E+03 0.412E+02 -.226E+01 -.110E+03 -.446E+02 0.133E+00 0.754E+01 0.338E+01 -.236E-04 0.646E-03 0.878E-03
-.289E+02 0.489E+02 0.638E+02 0.315E+02 -.530E+02 -.705E+02 -.256E+01 0.411E+01 0.668E+01 -.392E-04 0.227E-03 0.575E-03
-.575E+02 0.479E+02 0.108E+02 0.637E+02 -.523E+02 -.135E+02 -.622E+01 0.441E+01 0.262E+01 -.273E-03 -.923E-04 0.425E-04
0.371E+02 -.314E+02 0.123E+02 -.410E+02 0.356E+02 -.120E+02 0.388E+01 -.415E+01 -.368E+00 -.260E-04 -.805E-04 0.413E-03
-.206E+02 -.262E+01 0.602E+02 0.237E+02 0.350E+01 -.646E+02 -.309E+01 -.892E+00 0.447E+01 -.187E-03 0.123E-03 0.602E-03
0.188E+02 0.431E+02 0.102E+02 -.216E+02 -.480E+02 -.112E+02 0.281E+01 0.497E+01 0.103E+01 -.561E-04 0.271E-03 0.576E-03
-----------------------------------------------------------------------------------------------
-.183E+02 0.149E+02 0.264E+02 0.984E-12 0.611E-12 -.107E-11 0.183E+02 -.149E+02 -.264E+02 -.706E-02 0.414E-02 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68343 1.52238 17.07105 0.001248 -0.000288 -0.005081
4.50986 1.48854 6.59671 0.005161 -0.005592 -0.000731
16.87445 4.72184 0.69942 -0.002884 0.007212 0.000957
5.33491 4.13640 5.06820 0.011915 0.011036 -0.008202
1.69879 1.83810 9.01016 0.001810 0.012439 0.003211
4.82138 1.82819 13.46290 0.002140 -0.001577 -0.002023
1.63932 4.69020 10.62445 0.000818 -0.006980 0.008961
4.62599 4.64810 12.00556 0.002811 0.007947 -0.004949
0.30418 7.92734 17.02838 0.002112 -0.003159 -0.002993
4.34591 7.14319 6.17016 -0.000676 -0.013278 0.005594
1.16266 10.23751 2.25615 0.001269 0.004713 -0.002363
4.20810 9.49785 3.78281 -0.005925 0.007818 0.009370
1.47773 6.46427 7.95251 -0.001466 -0.002468 -0.009975
4.95551 6.87286 14.44119 -0.000471 -0.017792 -0.002870
5.08491 10.01538 13.88466 -0.005264 -0.003423 -0.004189
1.38304 13.25430 0.08330 0.005095 -0.010310 0.001519
4.49178 13.79477 7.09072 0.000897 -0.009945 0.012626
1.69044 15.88590 2.23470 0.002291 -0.003100 -0.013252
4.13524 15.99930 4.69099 0.000254 -0.009054 0.004697
1.47537 14.61093 8.01749 0.001916 0.005276 0.012631
4.43338 13.06141 14.81943 -0.017341 0.006952 -0.000659
1.60821 16.20765 10.76414 -0.001151 -0.014836 -0.000425
4.64658 15.89826 12.41441 0.004457 -0.001431 0.007383
6.90800 2.14191 15.70093 -0.004082 0.001478 -0.003754
9.98352 1.60871 6.54628 -0.010360 -0.000524 0.007579
7.06001 5.24082 2.96019 -0.004098 -0.001858 0.003481
9.74726 4.07104 4.29111 -0.006021 0.008936 -0.010064
7.27029 1.47769 8.43606 0.000312 0.011702 0.002409
9.87964 2.07156 14.62582 0.009174 0.011756 -0.037197
7.52086 4.35815 10.00763 0.012561 -0.019999 0.014852
9.80729 4.40281 12.44606 -0.013234 0.014617 0.005167
7.22403 7.00188 0.34579 -0.004514 0.007900 -0.000337
9.98511 7.35980 5.67733 -0.012862 -0.002125 0.004913
6.98703 9.88777 2.03951 0.006338 -0.004477 0.005791
9.73919 10.18064 3.91110 0.003231 -0.001321 0.008224
7.64947 6.87474 7.91913 0.000046 0.005192 -0.009347
7.64245 11.20333 11.34608 0.002532 -0.006944 -0.007224
10.26993 11.40569 12.89649 0.009730 0.012187 -0.027558
7.18618 12.22880 16.63967 0.022380 0.016477 -0.003725
10.24648 13.26271 6.62406 -0.000163 -0.003603 0.009741
7.11932 15.97507 3.37349 0.002755 0.018477 0.011381
9.99210 15.99890 4.73980 -0.000208 -0.004933 0.007720
7.47202 13.66783 8.65294 0.005538 0.009576 0.007408
10.23181 13.82301 14.80729 -0.003204 -0.019812 0.007298
7.35915 16.16380 10.64560 0.005517 -0.007902 0.002284
9.58693 16.53821 13.05574 -0.004454 0.020337 -0.013615
12.34252 1.19521 16.72072 0.006316 -0.001326 -0.009578
15.96918 1.33446 7.53367 0.001214 0.000139 0.000364
14.06907 3.25587 1.49687 0.000210 0.002342 -0.004323
15.38478 3.00501 4.66258 -0.005799 0.001002 0.003402
12.91648 1.82240 8.96876 -0.004738 0.004582 0.008782
15.46037 0.19006 15.57418 0.001325 0.001969 -0.000959
13.02795 3.89427 11.44150 0.002982 0.005980 -0.001811
15.90098 5.04741 12.28007 -0.008488 0.002362 -0.005350
13.26438 8.06574 16.98668 0.000865 0.007164 -0.001925
16.99775 5.53114 5.59547 -0.000423 0.006214 0.004540
12.13655 10.55612 1.56443 -0.004627 0.000659 -0.000422
16.79845 10.32189 5.19083 0.000325 0.001673 0.005693
15.29529 8.20495 14.41485 0.008991 0.002665 -0.001717
12.36211 12.16920 11.13005 -0.004051 0.009105 0.002834
14.93008 11.30297 12.97119 -0.002455 0.003063 0.008076
12.62960 13.61680 16.86413 0.006943 -0.012669 0.006695
16.03764 13.09127 6.83331 0.012773 -0.002237 0.002645
11.95429 16.26407 2.05848 0.003771 -0.005188 0.006660
14.35998 13.42817 4.34410 0.006378 0.003975 -0.000096
13.17885 13.27961 8.52465 -0.002195 0.000569 -0.000930
15.66301 13.31807 15.30937 -0.007504 -0.003225 0.000639
13.64262 15.79700 10.71899 -0.003910 -0.003909 -0.001314
16.18608 15.98356 12.77716 -0.003080 -0.004993 0.003156
1.37093 0.57029 1.55471 0.002148 -0.000659 -0.003704
0.90409 3.41508 0.02508 -0.008865 0.008051 -0.008198
4.03706 5.44421 5.39411 0.003839 -0.009189 0.005439
3.22495 2.16313 7.87830 -0.003047 -0.000359 -0.019050
5.82243 5.04677 10.59846 -0.001646 0.004678 -0.008986
17.05159 9.11846 1.28066 0.006005 -0.006089 -0.002624
2.78232 9.22144 2.52154 0.008215 0.002448 0.008395
2.83165 7.58276 7.28551 -0.010448 0.002740 -0.019171
17.14645 8.41061 9.20056 0.006023 -0.012748 -0.000093
3.99596 11.59542 13.58689 0.013417 -0.004459 -0.005247
6.45288 10.15716 12.47047 0.002520 -0.002620 0.011402
16.95255 8.54337 15.30273 -0.001084 0.006802 0.000779
1.45280 12.03505 1.58431 0.005853 -0.001741 0.004591
4.82103 14.84553 14.03765 0.003579 -0.001368 0.010792
3.14781 15.36468 11.40819 -0.003019 -0.001101 0.017420
3.04896 13.02252 16.27813 -0.004509 -0.005464 0.001682
10.48860 5.77391 4.73549 -0.009191 0.008277 0.003169
11.52889 4.98596 11.73911 -0.002722 -0.005250 -0.027045
8.57070 2.95642 15.60288 0.001479 -0.012814 -0.011426
10.16001 11.47731 5.59906 -0.011900 -0.000382 -0.002883
5.82301 7.29354 7.41960 -0.000180 -0.006887 -0.001883
6.50946 6.78829 15.65443 0.003011 0.010499 0.002511
6.90076 12.29006 9.89623 -0.013293 0.000552 0.003367
8.82500 12.92065 15.58245 -0.019001 -0.013935 0.020118
15.85261 1.45421 5.62091 0.002154 0.003691 0.004400
15.29679 2.55182 2.74726 0.001904 0.005491 0.004966
14.67677 2.34363 8.43091 -0.001142 0.007830 -0.011952
11.65988 2.03234 7.43024 -0.001280 0.007526 -0.008425
12.71589 0.15262 9.91282 -0.008696 -0.001559 0.003007
15.40888 6.37147 13.68966 0.006981 -0.002655 -0.003801
13.58608 0.41133 15.54932 -0.007383 0.021076 0.003825
11.76759 7.01026 7.71139 -0.015711 -0.017185 -0.003803
14.68862 9.43464 13.08646 -0.006165 0.003620 0.003924
11.79490 11.93777 0.29423 -0.011252 0.007252 -0.003437
15.59860 14.28658 5.48801 0.010574 -0.008307 -0.009613
12.64779 14.65030 1.31931 -0.012030 -0.006561 -0.002366
16.40534 14.41935 13.86979 0.009027 0.001499 0.002561
6.81391 4.18170 6.16455 -0.002327 0.004920 0.003177
3.48375 2.15080 14.69775 -0.002246 -0.028325 0.016220
3.44276 6.43823 15.43453 -0.006364 -0.023860 -0.007954
4.73090 9.83963 15.74868 0.000313 -0.024587 -0.002079
1.39212 15.83346 6.62179 -0.006251 0.010467 -0.004359
7.10040 6.83493 3.87731 0.000537 0.002275 -0.000655
7.65793 10.52343 15.89666 0.000844 -0.002520 0.005158
7.42123 15.85285 1.59105 -0.007355 -0.000313 -0.004769
15.57706 16.74445 8.11737 -0.005310 0.006219 0.013916
13.07984 4.75241 1.86951 -0.012935 -0.013455 -0.021795
15.91457 16.04130 16.86926 0.006078 -0.011690 0.004224
13.35726 2.63236 12.77656 0.002395 -0.023158 0.000887
0.56257 6.60195 4.25593 -0.008504 0.003545 -0.010713
15.20206 9.41176 4.90578 -0.010129 0.017006 0.002785
11.06001 13.50217 10.81385 0.005345 0.023612 -0.013923
15.24076 13.02875 2.73954 0.011155 0.014283 0.006608
12.85696 15.29697 12.33909 0.004636 -0.026129 0.002341
4.42680 11.97534 6.78239 -0.000047 0.001709 0.020329
8.14554 8.23010 9.08250 -0.003993 0.002015 -0.015245
13.25970 17.03032 3.15238 0.002482 -0.025749 0.003392
13.76073 3.78921 5.13270 -0.003498 0.017479 -0.011939
11.41454 6.94333 15.38012 0.000603 0.000880 -0.006871
4.67308 2.63938 5.42263 -0.009711 -0.007126 0.007589
5.78490 4.28421 3.46203 0.004203 0.007106 -0.003109
0.36341 1.72696 8.05114 -0.006126 0.005096 -0.000330
1.82003 0.54495 10.02982 -0.001974 0.001972 -0.008085
4.78141 3.04768 12.36385 0.004596 -0.011733 0.011266
1.53496 3.16839 9.99992 0.003137 -0.010322 -0.002005
4.98591 5.65153 13.27148 0.001324 0.018381 0.007907
2.99197 4.83716 11.56623 -0.006858 -0.000462 -0.004859
16.33629 1.43654 16.31339 -0.005134 -0.004994 -0.007568
16.82361 6.26518 0.11724 0.002061 0.001160 0.006574
4.33088 8.28151 4.92584 0.003029 0.006317 -0.009209
5.63856 9.69812 2.99943 0.000336 0.002354 -0.014338
0.96451 5.37301 6.81448 -0.010232 -0.012210 -0.018613
1.87859 5.71264 9.34879 0.002913 0.007478 0.004140
4.79705 8.32723 13.61225 -0.003234 0.001935 -0.007563
0.09843 7.37424 8.21701 0.003093 -0.010746 -0.004808
4.29322 14.67431 5.65667 -0.003461 0.006586 -0.004469
1.66404 14.75579 0.99134 0.001114 0.008036 0.003172
4.09471 0.15218 5.64780 -0.001593 0.009899 0.007569
5.63369 16.07419 3.89144 0.002645 0.001557 -0.003100
3.02255 15.92056 3.42426 0.000877 0.002996 0.001278
3.10031 14.11339 7.99658 -0.008080 0.003363 -0.003984
0.24682 13.49270 7.73331 -0.002875 -0.003367 -0.004969
1.13303 15.20747 9.51306 -0.000453 -0.000978 0.001090
4.58650 0.35626 12.77387 0.003318 -0.007065 -0.010995
5.93790 15.75206 11.35388 -0.007427 -0.000153 0.004284
17.02589 13.20254 16.38171 -0.004446 0.000018 -0.001973
9.67261 2.90019 5.51232 0.002298 0.002071 0.002493
8.39850 4.30240 3.35454 -0.003220 0.001301 0.000251
8.64788 1.36316 7.49747 0.011078 -0.000055 -0.005866
5.94314 1.25551 7.43173 -0.009621 0.003426 -0.001839
7.25386 0.32866 9.61241 -0.005318 0.000021 0.003187
10.19250 2.89817 13.23753 0.000337 -0.015724 0.017409
7.22557 2.92555 9.18694 -0.002889 -0.007823 -0.001577
9.18582 5.41824 13.47351 0.011414 -0.008802 -0.014278
8.75194 4.13468 11.07272 -0.018957 -0.005372 -0.021567
6.28735 1.83099 14.20056 0.000072 -0.008927 -0.005257
6.87768 5.68590 1.36474 -0.004912 -0.001029 -0.005104
9.84822 8.70560 4.70165 -0.005979 0.002235 -0.005506
7.03746 8.42604 1.19264 -0.002028 0.009379 -0.004966
10.92114 10.34537 2.72073 0.002143 0.002695 -0.006840
8.28786 10.10768 3.11781 -0.005546 0.006418 -0.013758
8.66686 6.99605 6.60326 0.004251 0.001218 -0.006723
7.88131 5.46075 8.78021 0.001778 0.013384 -0.005239
10.13933 10.08395 13.85916 -0.011700 -0.067961 -0.007816
10.86955 12.65847 13.76136 0.015511 0.023188 0.007921
11.34469 10.98587 11.69372 -0.004947 -0.000863 0.015918
8.82282 11.90550 12.28298 0.008183 0.003096 0.013638
8.85396 6.92849 0.07517 0.008953 -0.007284 -0.020766
6.87772 11.19834 1.10896 -0.011899 -0.001138 0.001002
10.28781 14.63092 5.61019 -0.002415 0.008330 -0.001597
10.20256 0.22184 5.57536 0.000793 0.002039 0.004884
10.69878 16.03981 3.22797 0.003962 0.004635 -0.008423
8.31949 15.94335 4.40801 -0.003879 0.003871 -0.002273
8.84012 13.39473 7.62346 0.005249 0.005132 -0.001468
6.02868 14.04857 7.77917 -0.002775 0.004552 -0.003059
9.79663 15.12925 13.87639 0.011594 -0.022389 0.006199
7.83399 14.95130 9.62304 -0.003734 -0.000065 -0.000130
9.36189 0.55988 14.14817 0.000497 -0.005775 -0.000022
8.42070 16.39724 11.88530 -0.001012 0.001643 -0.002516
5.80678 12.69733 15.66804 0.002750 -0.013671 0.008298
11.64887 0.19075 0.75797 0.005456 0.003162 -0.003866
13.23899 2.28647 0.49641 -0.000851 -0.003923 -0.005121
16.61544 4.09626 4.88506 0.008862 -0.008621 -0.003853
12.64490 3.06675 10.04426 0.003009 -0.012601 -0.022671
0.21301 5.13524 11.40215 -0.004446 -0.002703 0.003525
14.53136 4.76123 11.35416 0.008085 -0.001650 0.010497
11.18784 1.84129 15.73074 0.006151 -0.000868 0.005196
14.28784 7.45533 0.99793 0.000969 -0.005860 0.005770
12.46846 9.25912 0.56827 -0.004148 0.006509 0.004413
16.44748 11.69372 6.05788 0.003608 0.007004 0.003726
0.42430 10.56643 3.74081 -0.004336 -0.002599 0.010096
15.61561 6.14817 6.25136 -0.012368 -0.003512 -0.007662
11.22831 7.81503 6.66496 0.013585 -0.011973 0.020661
15.28820 11.92215 14.47604 0.006725 0.007225 0.009495
16.28441 11.58937 12.04735 -0.001460 0.004722 0.024231
13.67144 12.07912 12.17896 0.000751 0.003697 0.001022
14.13250 8.39379 15.62137 -0.004523 -0.006367 0.007416
12.20946 6.87719 16.57632 -0.005319 0.005935 0.000781
14.59345 12.96195 7.69612 0.005140 -0.000259 -0.001536
11.74891 13.35865 7.53584 0.000950 0.000726 0.002522
12.97761 12.01327 9.58248 0.004899 -0.007412 0.007412
13.53421 14.63141 9.46276 0.005675 -0.002414 -0.002947
15.89067 17.11972 13.99601 0.000275 0.002267 -0.005357
0.49158 16.26721 12.00139 -0.004169 -0.002432 -0.000481
15.16949 16.03570 11.43852 0.000009 0.001370 0.001062
14.21529 13.55855 16.18900 -0.001879 0.000112 0.004334
11.56951 14.22643 15.74082 0.005855 0.010418 -0.008346
16.92962 4.80456 2.17836 0.001379 -0.012789 0.002611
1.64640 1.01888 16.07141 0.005777 0.002700 -0.003558
3.94247 10.75152 4.51995 0.002621 -0.003206 -0.009068
0.22190 8.02372 10.20777 0.002494 0.001139 -0.014724
1.76052 7.67520 17.06566 -0.002107 -0.000075 0.009651
16.11478 8.78850 9.18720 -0.008779 0.003792 0.005035
6.99557 0.84478 16.45019 0.001534 -0.001880 0.006851
5.94421 3.00898 16.45545 -0.000398 -0.003329 -0.000360
10.72488 3.43970 3.35341 0.005680 0.007701 0.000405
8.36365 10.13939 10.60890 0.005768 0.002567 0.000155
7.05748 13.36188 0.44948 0.001942 0.007344 -0.007351
10.80077 16.89735 12.30754 -0.002517 0.013326 -0.004079
15.38334 4.13066 0.48053 -0.002413 -0.000326 -0.000715
16.12622 3.83919 13.12692 -0.005782 0.002600 0.003246
0.61149 9.56672 6.04307 0.002262 0.000523 0.005736
13.35014 10.76501 2.39600 0.006277 -0.009033 -0.000110
12.16123 7.67762 8.49166 0.002735 0.016563 0.010218
12.59940 6.39146 7.33323 0.005340 -0.012053 -0.002416
13.17237 14.31032 4.15360 -0.000431 -0.001207 -0.001868
0.56200 15.53965 3.14133 0.004787 -0.014174 -0.002672
13.81378 12.17781 4.94682 0.003751 0.004094 0.006545
0.91647 1.01704 2.46096 -0.002877 -0.003520 0.005138
1.87172 3.64221 0.51231 0.003069 -0.004555 0.000938
3.26908 4.97740 6.03275 -0.004810 0.000692 0.002686
2.81151 3.02148 7.30924 0.006762 -0.002961 0.001440
6.01200 6.13035 10.71540 0.008979 0.004511 -0.004143
16.24560 9.78346 0.92251 -0.005959 -0.001505 0.000930
2.42498 8.18236 2.64787 0.003323 -0.000796 0.000705
2.25109 8.31468 6.69089 0.006509 -0.000291 -0.001523
2.92294 11.38652 13.75067 0.001105 0.005838 0.000027
5.82114 9.64744 11.70657 0.001382 0.002431 -0.000556
0.60885 8.21846 14.61935 0.002352 -0.002872 0.002467
0.85811 12.59478 2.32913 -0.000511 -0.001306 -0.000595
5.89505 14.92414 14.29930 -0.009415 0.007861 0.000989
2.72468 14.49251 11.94328 0.011893 0.004944 -0.006886
3.10348 11.92313 16.42835 -0.013090 0.000259 -0.004322
10.75615 6.11666 3.71472 0.003403 0.006489 0.003067
11.32357 5.52203 10.79445 0.006154 0.001971 0.001241
8.47443 3.94246 15.09848 0.003655 -0.004654 -0.006182
11.21039 11.13957 5.70405 0.004986 0.000047 -0.000895
5.87374 8.39871 7.52800 -0.006482 -0.001888 0.000738
6.82884 5.73361 15.51433 0.001588 0.001501 0.006079
6.43874 11.48845 9.28463 0.000830 -0.003587 -0.003005
9.40221 11.98387 15.69772 -0.002612 0.008950 -0.004504
16.82326 1.10801 5.21921 -0.001597 0.003418 0.003672
15.22252 1.45752 2.68491 -0.002191 -0.005276 0.013934
14.58540 3.37086 8.03935 0.008257 -0.006490 0.004528
12.35017 1.82997 6.58612 0.003464 -0.006156 0.001528
11.97300 16.75132 9.34563 0.000831 0.005542 -0.003894
15.92551 5.86732 14.53323 0.000273 -0.006621 0.001683
13.37136 0.94841 14.60933 0.003436 -0.001589 0.004996
13.59726 9.24703 13.08967 0.006521 0.007437 -0.000974
11.59155 11.40629 16.52082 0.003115 0.005237 -0.004405
15.16061 15.20080 5.90770 -0.009959 0.014194 0.002984
12.41206 13.89236 2.08794 0.003944 0.002960 -0.008441
16.70211 13.59788 13.19003 -0.003181 -0.002950 -0.004908
2.37710 1.04439 1.51446 -0.010854 -0.006517 -0.002735
1.05269 3.69088 16.10317 -0.003782 0.007463 0.000807
3.53276 5.63800 4.43180 -0.000591 0.006739 0.007126
3.93408 2.63257 8.59030 0.004941 0.001293 -0.000696
5.23586 4.96745 9.66229 -0.003190 -0.000397 -0.002376
16.57453 8.53622 2.08996 -0.001937 0.000906 0.001793
3.27626 9.22376 1.52949 -0.005969 0.000236 -0.000898
3.21462 8.16690 8.14161 0.005985 0.008118 0.011970
4.09065 11.95326 12.54790 -0.001596 0.011076 0.007946
7.17865 9.35929 12.72986 -0.005173 0.004081 0.003147
17.04591 9.64402 15.37884 -0.007652 0.001377 -0.005513
2.49793 12.22876 1.90512 -0.008060 -0.001649 0.000545
4.32835 15.51381 14.77452 -0.007575 -0.001503 -0.002307
3.59292 14.93178 10.49380 0.003682 -0.002019 -0.003917
3.69726 13.40029 17.09735 0.002743 -0.000272 -0.000051
11.46628 5.52759 5.19390 0.003765 0.002476 -0.000674
11.79950 5.77186 12.46674 0.007977 0.010963 0.004254
8.90976 3.13542 16.63673 0.006043 -0.004465 0.004167
9.62366 10.87146 6.35468 0.002824 -0.001299 0.000417
5.29429 6.99089 8.34815 0.001106 0.004213 0.003729
7.29783 7.34195 15.10659 -0.000365 -0.006675 -0.006732
6.03348 12.84468 10.31002 0.002637 0.001456 0.000538
8.29188 12.73976 14.62173 0.002836 0.001102 0.005744
15.12646 0.66734 5.34119 -0.000723 -0.000639 0.004841
16.31384 2.78274 2.38428 -0.001160 -0.001864 -0.001941
15.12637 2.48765 9.43416 0.004316 0.003025 -0.001615
11.59693 3.14003 7.43598 -0.005971 0.002355 -0.007574
12.11740 0.50633 10.77671 0.003994 -0.004591 0.003262
14.36119 6.01188 13.78103 -0.006179 -0.003565 0.000347
13.22079 16.53263 15.39838 -0.001547 0.000805 0.000533
15.03962 9.05770 12.10880 0.000435 0.005975 -0.007434
10.81315 12.37960 0.56392 0.006425 -0.003250 0.004062
16.47890 14.57256 4.89300 -0.004951 -0.000116 -0.005662
13.72146 14.84915 1.49511 0.001505 -0.000348 0.001939
0.21540 14.73304 14.32730 -0.008599 0.000186 0.001703
6.49564 4.21089 7.21215 0.002118 0.002005 0.009950
7.38532 3.25718 6.02786 0.004101 -0.007165 -0.000156
7.49743 5.01940 5.99787 -0.010146 -0.005975 0.003802
3.58147 3.16358 15.11398 0.012859 0.009846 0.003997
2.49382 2.06189 14.22854 -0.003838 -0.009813 -0.001089
3.53693 1.43427 15.52819 -0.000344 0.010222 -0.014900
3.34920 7.08791 16.31056 -0.000748 0.016794 0.015107
2.51666 6.49006 14.84321 0.005698 -0.003259 -0.001270
3.56566 5.40605 15.80062 -0.010183 0.011653 -0.006058
5.17045 8.94964 16.21310 -0.006694 0.008533 -0.008779
4.92547 10.69950 16.38959 0.008160 0.016761 0.010763
3.63585 9.67563 15.70704 0.005410 -0.006978 -0.000076
0.39335 16.23280 6.43405 0.007395 -0.001566 0.002997
2.07466 16.67368 6.78871 -0.001131 0.002023 0.004212
1.70455 15.31054 5.70523 0.001193 -0.004563 -0.005610
6.23568 7.43105 3.57159 -0.002112 -0.001684 -0.000254
7.08694 6.74530 4.96546 0.000116 -0.003637 -0.003298
7.99032 7.41431 3.59746 0.001605 -0.001601 -0.001496
6.97363 9.72615 16.17521 -0.002689 -0.010135 -0.002818
7.77725 10.54787 14.80669 -0.001678 0.001792 -0.005672
8.63911 10.23660 16.30682 0.001434 -0.000552 -0.000116
7.23982 14.79585 1.25028 -0.001003 -0.002426 -0.000355
6.73035 16.50241 1.03447 0.001337 -0.005111 0.002061
8.46107 16.11883 1.36210 0.006177 -0.000920 -0.000912
16.19150 15.93800 7.72060 0.007329 -0.004157 -0.006581
15.68668 16.71132 9.21139 -0.002386 -0.007653 0.001620
14.52723 16.51737 7.88053 0.006780 0.002421 0.003698
12.24468 4.41446 2.50625 -0.001468 -0.003345 -0.003815
13.64103 5.53487 2.39273 0.014809 0.006807 0.009244
12.65288 5.18114 0.94951 -0.004815 -0.006224 0.005090
16.97525 15.76711 16.83403 -0.007386 -0.002475 0.000406
15.30426 15.13896 16.89345 0.005878 0.000093 -0.002770
15.75036 16.50601 0.68535 -0.000162 -0.000172 0.002907
14.28220 2.06846 12.58481 -0.009306 0.001774 -0.001910
13.45540 3.12366 13.75641 0.001493 0.004330 0.010258
12.50416 1.94323 12.83254 0.010975 0.002923 -0.004204
0.94066 7.54958 4.66257 0.003043 0.014720 0.003222
1.39528 6.09132 3.75196 0.004771 -0.003924 -0.006333
16.94642 6.83458 3.50314 0.006490 -0.002866 0.002904
14.58096 9.92335 4.15514 0.011620 -0.000238 0.013397
15.37242 8.38354 4.56041 0.007901 -0.011297 -0.005588
14.62067 9.35295 5.83802 -0.006135 0.006710 0.004630
11.36249 14.40743 10.28648 -0.004876 -0.014213 0.009016
10.39734 12.94574 10.12964 -0.001921 -0.000961 -0.010199
10.44985 13.78655 11.67293 -0.000528 0.010592 0.007342
15.69972 13.92621 2.29853 -0.001302 -0.005624 0.005263
16.04721 12.31803 2.96707 -0.000755 0.005652 0.003621
14.59724 12.56057 1.98689 -0.014965 -0.007187 -0.008613
13.41648 14.44531 12.75182 -0.013171 0.005884 0.000983
13.03231 16.15789 13.00280 0.005451 0.009311 0.002939
11.80012 15.06259 12.38192 0.002411 -0.004771 -0.001378
3.47491 11.67360 6.32888 -0.003716 0.002216 -0.000822
5.24660 11.62145 6.14473 0.008879 0.004088 -0.003418
4.50627 11.47340 7.75999 -0.001263 -0.003024 -0.012217
9.17544 8.08331 9.43952 0.004704 0.001386 -0.000104
8.09405 9.21705 8.60040 -0.000851 -0.013821 0.008447
7.49539 8.24729 9.96819 -0.006370 0.001812 0.001859
13.36092 16.45085 4.08019 0.002160 0.006777 -0.017481
14.23724 17.03323 2.65346 0.007677 -0.006337 -0.006512
12.98390 0.90995 3.37784 -0.008976 0.009049 0.001014
13.68529 3.96305 6.21183 0.007855 0.003375 0.007438
13.68276 4.77097 4.64407 -0.000533 -0.012616 0.007983
12.90201 3.17987 4.81568 -0.013348 -0.008030 -0.008019
15.82504 6.70192 7.03714 0.000266 0.006837 0.013303
11.00954 6.35129 8.17060 0.007993 0.006602 -0.006146
0.67780 9.24650 8.97002 0.003513 -0.002960 -0.000726
16.12045 11.89128 11.13928 0.002717 0.007471 -0.014020
10.12548 9.21020 13.43256 0.001277 0.037441 0.027133
9.12992 6.47856 16.43246 -0.004298 0.012182 0.020671
15.03123 6.92288 0.65484 0.004424 -0.005652 0.002681
10.67167 7.75162 15.45391 -0.007404 0.007495 0.001335
12.04845 7.12508 14.49541 0.000303 -0.004263 0.015031
10.89359 5.98831 15.22646 0.001850 -0.003936 0.003649
-----------------------------------------------------------------------------------
total drift: 0.075855 -0.034233 0.059901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3939840370 eV
energy without entropy= -2279.4178384393 energy(sigma->0) = -2279.40193550
d Force = 0.2599909E-03[-0.302E-04, 0.550E-03] d Energy = 0.2776602E-03-0.177E-04
d Force =-0.1154546E+01[-0.116E+01,-0.115E+01] d Ewald =-0.1154547E+01 0.627E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6499402E-03 (-0.9435862E-02)
number of electron 1204.0000361 magnetization
augmentation part 54.0309918 magnetization
free energy = -0.227939463898E+04 energy without entropy= -0.227941857786E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1905806E-03 (-0.2431306E-03)
number of electron 1204.0000361 magnetization
augmentation part 54.0309616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
0.9171
free energy = -0.227939482956E+04 energy without entropy= -0.227941875706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2917877E-04 (-0.6175497E-05)
number of electron 1204.0000361 magnetization
augmentation part 54.0310028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
1.0144 1.9345
free energy = -0.227939480038E+04 energy without entropy= -0.227941875276E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.9387935E-05 (-0.8139269E-05)
number of electron 1204.0000361 magnetization
augmentation part 54.0310028 magnetization
free energy = -0.227939479099E+04 energy without entropy= -0.227941877641E+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 -89.4953 2 -89.9811 3 -90.3023 4 -88.6651 5 -89.6391
6 -88.8970 7 -90.0144 8 -89.2640 9 -89.2552 10 -88.8306
11 -89.0627 12 -88.8660 13 -89.4017 14 -88.7331 15 -88.5807
16 -89.8741 17 -89.9090 18 -90.1449 19 -91.0116 20 -89.6122
21 -88.6445 22 -89.4790 23 -89.0028 24 -88.1923 25 -90.1276
26 -89.0473 27 -89.2898 28 -90.0600 29 -89.1029 30 -89.1691
31 -87.6641 32 -89.1521 33 -89.3298 34 -89.1781 35 -90.0133
36 -88.8404 37 -88.5373 38 -89.2810 39 -87.9566 40 -90.6545
41 -91.3720 42 -90.9554 43 -90.1130 44 -88.9808 45 -89.8604
46 -89.1899 47 -90.1196 48 -88.5493 49 -90.4979 50 -89.1465
51 -88.8844 52 -89.3202 53 -88.5626 54 -89.3741 55 -89.4694
56 -89.2741 57 -89.2374 58 -88.9827 59 -89.0417 60 -89.3897
61 -89.4661 62 -89.4805 63 -89.7259 64 -89.7852 65 -88.0774
66 -90.4213 67 -90.2068 68 -89.2995 69 -89.8212 70 -54.0397
71 -54.2585 72 -52.8430 73 -53.4245 74 -52.8589 75 -53.3304
76 -53.0851 77 -53.0650 78 -54.7508 79 -52.7253 80 -52.9575
81 -53.3638 82 -53.2276 83 -52.8864 84 -52.8383 85 -53.0906
86 -53.2047 87 -52.2488 88 -52.4814 89 -53.6679 90 -53.0855
91 -52.8119 92 -53.3681 93 -51.8633 94 -53.3750 95 -54.2061
96 -52.8667 97 -53.4195 98 -53.0986 99 -53.3707 100 -53.2717
101 -54.3866 102 -53.1345 103 -53.0814 104 -53.1458 105 -53.3780
106 -53.3353 107 -52.5663 108 -52.8775 109 -52.7193 110 -52.5270
111 -53.1322 112 -52.4188 113 -51.5762 114 -54.5287 115 -52.8302
116 -53.7396 117 -53.1731 118 -52.6504 119 -53.3501 120 -52.8746
121 -52.7819 122 -53.1593 123 -52.6478 124 -53.1190 125 -52.6334
126 -53.6066 127 -53.3871 128 -54.0716 129 -75.3035 130 -75.0398
131 -75.3023 132 -75.4284 133 -75.0648 134 -75.3785 135 -74.9204
136 -75.2328 137 -75.7018 138 -76.5100 139 -75.1828 140 -74.9455
141 -75.5648 142 -75.5545 143 -74.6205 144 -75.6776 145 -75.9711
146 -75.6485 147 -75.9751 148 -77.2788 149 -76.0894 150 -75.5381
151 -75.5286 152 -75.3333 153 -75.1256 154 -75.2091 155 -75.5443
156 -75.5441 157 -75.2852 158 -75.6329 159 -75.5729 160 -75.4260
161 -74.3802 162 -75.1613 163 -71.5301 164 -74.4218 165 -74.9880
166 -74.9947 167 -75.3342 168 -74.8516 169 -75.4027 170 -75.0247
171 -75.2470 172 -74.8939 173 -75.2481 174 -74.9226 175 -75.1459
176 -75.1273 177 -74.6802 178 -73.5472 179 -76.0613 180 -76.0097
181 -76.1076 182 -77.2559 183 -75.6427 184 -75.5319 185 -75.1826
186 -75.4024 187 -75.0846 188 -75.3791 189 -74.1716 190 -75.8392
191 -76.5015 192 -75.7209 193 -74.8923 194 -75.5000 195 -75.0259
196 -75.4039 197 -75.4746 198 -75.4195 199 -75.5031 200 -75.3648
201 -75.2703 202 -75.1234 203 -75.4778 204 -75.4081 205 -75.4277
206 -75.3603 207 -75.1777 208 -75.6296 209 -75.5886 210 -75.3806
211 -75.4233 212 -75.5153 213 -75.3699 214 -75.3317 215 -75.5313
216 -75.1638 217 -36.7771 218 -35.8206 219 -35.1554 220 -36.9791
221 -35.7624 222 -37.0730 223 -35.1593 224 -35.0551 225 -35.4548
226 -34.9125 227 -33.9528 228 -35.2888 229 -37.6354 230 -35.2362
231 -35.4326 232 -35.4173 233 -36.6543 234 -36.6429 235 -35.6112
236 -36.0115 237 -35.4160 238 -37.6637 239 -37.9926 240 -36.9254
241 -37.1770 242 -36.7177 243 -37.0860 244 -37.0216 245 -37.0281
246 -36.5759 247 -36.8008 248 -37.2237 249 -37.0873 250 -36.5633
251 -36.8883 252 -36.9101 253 -37.0877 254 -36.1891 255 -36.1313
256 -36.8612 257 -37.0000 258 -36.4591 259 -37.1356 260 -36.0639
261 -37.3430 262 -38.0786 263 -36.8609 264 -37.2470 265 -36.9831
266 -37.1082 267 -37.1565 268 -37.0101 269 -36.8436 270 -37.2155
271 -37.2980 272 -36.9528 273 -37.7385 274 -37.9474 275 -36.9708
276 -37.1885 277 -36.8305 278 -37.2302 279 -36.9590 280 -37.0531
281 -36.4965 282 -36.6078 283 -37.2384 284 -37.0839 285 -36.7388
286 -36.8112 287 -36.8250 288 -37.1119 289 -36.1668 290 -36.6215
291 -36.8748 292 -37.0003 293 -36.3648 294 -37.0634 295 -36.0956
296 -37.4027 297 -38.2356 298 -36.9077 299 -37.1153 300 -36.9233
301 -37.1195 302 -37.2717 303 -37.0140 304 -36.9997 305 -37.1731
306 -37.4111 307 -37.1643 308 -36.5682 309 -36.5472 310 -36.6583
311 -36.7760 312 -36.7186 313 -36.7974 314 -36.5953 315 -36.6108
316 -36.6545 317 -36.3203 318 -36.1888 319 -36.5052 320 -37.0574
321 -36.9629 322 -37.1411 323 -36.3404 324 -36.4455 325 -36.4143
326 -35.5381 327 -35.5217 328 -35.5099 329 -37.6879 330 -38.0657
331 -38.0306 332 -36.8537 333 -36.7119 334 -36.8293 335 -37.5675
336 -37.4402 337 -37.1813 338 -37.1283 339 -37.1231 340 -37.2941
341 -36.4955 342 -36.5830 343 -36.4551 344 -37.1638 345 -37.2152
346 -37.2465 347 -36.6549 348 -36.6768 349 -36.6323 350 -36.6835
351 -36.5924 352 -36.5383 353 -37.0034 354 -36.9468 355 -36.9213
356 -36.5316 357 -36.6323 358 -36.4867 359 -36.8454 360 -36.8638
361 -37.0007 362 -36.4312 363 -36.5220 364 -36.5045 365 -37.3985
366 -37.6031 367 -37.5321 368 -37.1376 369 -37.2025 370 -37.3208
371 -39.2029 372 -36.7018 373 -37.0061 374 -39.7481 375 -39.5569
376 -38.9542 377 -39.7400 378 -36.3393 379 -36.4968 380 -36.2092
E-fermi : 0.7934 XC(G=0): -7.1986 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6485 2.00000
2 -21.2118 2.00000
3 -20.6574 2.00000
4 -20.5204 2.00000
5 -20.5064 2.00000
6 -20.4033 2.00000
7 -20.3380 2.00000
8 -20.2678 2.00000
9 -20.2453 2.00000
10 -20.2168 2.00000
11 -20.1903 2.00000
12 -20.1598 2.00000
13 -20.1418 2.00000
14 -20.1065 2.00000
15 -20.1044 2.00000
16 -20.0754 2.00000
17 -20.0203 2.00000
18 -19.9238 2.00000
19 -19.8766 2.00000
20 -19.8351 2.00000
21 -19.8032 2.00000
22 -19.7773 2.00000
23 -19.7407 2.00000
24 -19.7245 2.00000
25 -19.6976 2.00000
26 -19.6726 2.00000
27 -19.6668 2.00000
28 -19.6410 2.00000
29 -19.6226 2.00000
30 -19.6193 2.00000
31 -19.5878 2.00000
32 -19.5633 2.00000
33 -19.5185 2.00000
34 -19.4801 2.00000
35 -19.4694 2.00000
36 -19.4517 2.00000
37 -19.4205 2.00000
38 -19.4004 2.00000
39 -19.3541 2.00000
40 -19.3368 2.00000
41 -19.3138 2.00000
42 -19.3017 2.00000
43 -19.2841 2.00000
44 -19.2738 2.00000
45 -19.2405 2.00000
46 -19.2285 2.00000
47 -19.1951 2.00000
48 -19.1882 2.00000
49 -19.1790 2.00000
50 -19.1475 2.00000
51 -19.1377 2.00000
52 -19.1232 2.00000
53 -19.1115 2.00000
54 -19.0882 2.00000
55 -19.0657 2.00000
56 -19.0497 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.027
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
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total augmentation occupancy for first ion, spin component: 1
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-3.320 1.619 -0.114 0.563 0.839 0.041 -0.210 -0.325
0.132 -0.114 3.296 0.102 -0.266 -0.841 -0.021 0.059
-0.992 0.563 0.102 3.634 0.609 -0.021 -0.940 -0.298
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0.390 -0.210 -0.021 -0.940 -0.294 0.003 0.259 0.124
0.443 -0.325 0.059 -0.298 -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 1009.63688 1009.63688 1009.63688
Ewald -5173.04685 -8315.16508 -4967.55759 651.35304 -1769.55027 949.23147
Hartree 13035.21863 10473.15328 12498.46959 417.17814 -1780.11617 457.32356
E(xc) -4966.89639 -4968.56409 -4965.62850 1.46754 0.67830 1.38702
Local -22815.58897-17156.80252-22404.76502 -1034.46692 3603.56705 -1331.47525
n-local -577.66082 -581.17865 -541.84933 -12.33536 -3.33919 6.78530
augment 254.67610 256.67557 245.83309 0.61626 -2.52623 -5.09253
Kinetic 19037.65466 19121.50212 18898.47118 -20.57776 -44.11542 -105.25464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.0067632 -160.7425000 -227.3896952 3.2349303 4.5980648 -27.0950653
in kB -62.2575435 -51.0565708 -72.2256906 1.0275095 1.4604813 -8.6061939
external PRESSURE = -61.8466016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.862E+01 -.407E+02 0.303E+02 -.716E+01 0.453E+02 -.330E+02 -.146E+01 -.467E+01 0.270E+01 -.116E-03 -.115E-03 -.161E-03
0.399E+02 0.331E+02 0.436E+02 -.432E+02 -.357E+02 -.469E+02 0.331E+01 0.260E+01 0.332E+01 -.328E-04 0.318E-03 -.297E-03
0.341E+02 -.171E+02 -.138E+02 -.373E+02 0.186E+02 0.182E+02 0.321E+01 -.148E+01 -.441E+01 0.212E-03 0.424E-04 -.823E-03
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0.182E+02 0.289E+02 0.211E+02 -.214E+02 -.313E+02 -.249E+02 0.318E+01 0.238E+01 0.378E+01 0.154E-03 -.519E-06 0.224E-04
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-----------------------------------------------------------------------------------------------
-.183E+02 0.151E+02 0.266E+02 -.127E-11 0.239E-11 0.118E-11 0.183E+02 -.152E+02 -.265E+02 0.244E-02 -.242E-02 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68333 1.52244 17.07088 -0.002664 0.001447 -0.005685
4.50985 1.48850 6.59675 0.002121 -0.003076 -0.003572
16.87439 4.72187 0.69947 -0.003083 0.006620 0.000752
5.33493 4.13659 5.06826 0.008200 0.000125 -0.003581
1.69876 1.83840 9.01019 0.001260 -0.000440 -0.002592
4.82144 1.82807 13.46295 0.000412 -0.007237 -0.000508
1.63938 4.69005 10.62468 -0.005361 -0.004076 -0.002841
4.62600 4.64834 12.00555 0.002750 -0.001851 -0.004398
0.30421 7.92731 17.02847 0.002654 -0.000630 -0.003523
4.34586 7.14301 6.17029 0.000180 -0.008737 0.002275
1.16258 10.23762 2.25611 0.002731 0.000915 0.000562
4.20809 9.49787 3.78284 0.001237 0.006005 0.000957
1.47758 6.46427 7.95232 0.003810 -0.006731 -0.004267
4.95545 6.87263 14.44115 -0.002584 -0.002988 -0.001667
5.08486 10.01556 13.88454 -0.003694 -0.008205 -0.000329
1.38313 13.25424 0.08328 0.000981 -0.007124 0.001547
4.49172 13.79461 7.09099 -0.000099 -0.000830 0.007943
1.69049 15.88582 2.23449 0.000249 -0.001256 -0.005573
4.13529 15.99935 4.69104 -0.000191 -0.005839 0.002248
1.47530 14.61080 8.01777 0.001842 0.008651 -0.002035
4.43318 13.06161 14.81945 -0.009691 0.000868 0.002056
1.60812 16.20728 10.76407 0.001970 -0.002931 0.002631
4.64660 15.89822 12.41454 0.001565 -0.001933 0.008055
6.90797 2.14169 15.70091 -0.001153 -0.001513 -0.003056
9.98334 1.60876 6.54648 -0.001024 -0.000717 0.000863
7.05992 5.24092 2.96027 -0.002252 -0.001946 -0.002978
9.74717 4.07124 4.29106 -0.001915 0.007704 -0.004885
7.27026 1.47789 8.43614 -0.000309 -0.003669 -0.000938
9.87977 2.07157 14.62537 0.009592 0.003442 -0.024361
7.52092 4.35788 10.00775 0.006584 -0.012415 0.003409
9.80700 4.40321 12.44624 0.014258 -0.025742 -0.037890
7.22405 7.00212 0.34570 -0.003333 0.009406 0.001833
9.98490 7.35986 5.67737 -0.003181 0.000194 0.003830
6.98705 9.88756 2.03951 0.005728 0.013683 -0.008858
9.73911 10.18062 3.91104 0.001668 0.004204 0.001562
7.64953 6.87485 7.91904 -0.003817 -0.001307 -0.009662
7.64262 11.20334 11.34598 -0.000536 -0.005687 -0.001743
10.26990 11.40572 12.89652 0.007170 -0.000959 0.000999
7.18631 12.22861 16.63982 0.018112 0.016228 -0.003901
10.24654 13.26280 6.62438 -0.000634 -0.003661 0.004372
7.11937 15.97543 3.37368 -0.000551 0.017949 -0.002958
9.99213 15.99899 4.73997 -0.000921 -0.002956 0.001444
7.47204 13.66804 8.65310 0.001674 0.002446 0.000639
10.23176 13.82266 14.80731 -0.003030 -0.007568 0.014754
7.35920 16.16363 10.64569 -0.004421 -0.000857 0.003209
9.58687 16.53874 13.05539 0.001536 -0.009738 0.002117
12.34273 1.19526 16.72051 0.002103 0.001684 -0.004094
15.96917 1.33459 7.53378 0.000122 -0.002827 0.000651
14.06905 3.25584 1.49673 0.001410 -0.002468 -0.004634
15.38461 3.00511 4.66264 -0.000575 0.000952 0.002390
12.91650 1.82260 8.96891 -0.003552 -0.004357 -0.001298
15.46045 0.19009 15.57403 -0.002007 -0.003826 0.000881
13.02818 3.89443 11.44133 -0.002040 -0.004089 -0.002722
15.90086 5.04730 12.28002 -0.003317 0.001423 0.001234
13.26435 8.06571 16.98673 0.002132 0.010405 0.004934
16.99760 5.53126 5.59562 0.002195 0.003127 -0.008428
12.13652 10.55612 1.56432 -0.002667 0.003180 0.002865
16.79849 10.32189 5.19110 0.000298 0.003767 0.004875
15.29535 8.20498 14.41491 0.007812 0.000229 -0.002783
12.36204 12.16944 11.13030 -0.005539 0.007237 0.002570
14.93005 11.30312 12.97139 -0.002682 0.005072 0.005075
12.62977 13.61652 16.86432 -0.005269 -0.001566 -0.005785
16.03792 13.09123 6.83336 0.004477 0.002803 -0.000507
11.95436 16.26397 2.05856 0.000129 -0.003568 -0.001962
14.36005 13.42817 4.34411 0.008206 0.007623 0.004260
13.17896 13.27958 8.52472 -0.001133 -0.004987 0.003788
15.66281 13.31790 15.30940 -0.002010 0.003772 0.003773
13.64253 15.79679 10.71892 -0.002464 -0.003157 0.002911
16.18597 15.98345 12.77718 -0.002482 -0.004116 0.001116
1.37091 0.57019 1.55465 -0.003326 -0.001826 -0.005630
0.90383 3.41524 0.02488 -0.003189 0.006780 -0.006368
4.03716 5.44408 5.39443 -0.003598 -0.006975 0.001885
3.22487 2.16316 7.87795 -0.001916 0.000788 -0.012104
5.82246 5.04693 10.59827 -0.002015 0.002598 -0.004757
17.05173 9.11836 1.28063 -0.003699 -0.003613 0.000866
2.78240 9.22157 2.52168 0.004595 -0.000046 0.005894
2.83139 7.58279 7.28512 -0.003745 0.004074 -0.008427
17.14659 8.41022 9.20037 -0.003076 0.001989 -0.001484
3.99628 11.59556 13.58680 0.003760 -0.002107 -0.003479
6.45295 10.15715 12.47068 0.004556 0.000880 0.007540
16.95253 8.54352 15.30283 -0.001058 0.002913 -0.000273
1.45286 12.03510 1.58442 0.002411 -0.004389 -0.000532
4.82099 14.84560 14.03787 0.000038 -0.004598 0.003825
3.14776 15.36463 11.40843 0.000207 -0.001557 0.010518
3.04881 13.02248 16.27804 -0.005532 -0.005612 0.001694
10.48847 5.77415 4.73558 -0.001679 0.007672 -0.001446
11.52882 4.98597 11.73835 -0.001128 -0.001290 -0.010684
8.57077 2.95600 15.60257 0.000462 -0.000218 -0.010907
10.15979 11.47737 5.59914 -0.005944 -0.004333 -0.000614
5.82293 7.29341 7.41966 -0.001550 -0.005574 -0.000187
6.50954 6.78849 15.65436 0.003432 0.007220 0.001463
6.90051 12.29011 9.89627 -0.002108 0.000768 0.002460
8.82487 12.92031 15.58273 -0.014323 -0.008295 0.017916
15.85264 1.45427 5.62104 -0.002075 0.005544 0.004845
15.29676 2.55192 2.74739 -0.000663 0.002663 0.004252
14.67679 2.34380 8.43068 -0.000398 0.003663 -0.005421
11.65988 2.03244 7.43011 -0.003093 0.005266 -0.004929
12.71573 0.15252 9.91287 -0.000762 0.000180 0.001917
15.40900 6.37136 13.68959 0.003735 -0.004778 0.001134
13.58607 0.41189 15.54943 -0.001200 0.009204 -0.003309
11.76739 7.00982 7.71142 0.003838 -0.001651 0.002229
14.68851 9.43477 13.08651 0.000330 0.005149 0.004123
11.79472 11.93795 0.29416 -0.001203 0.001770 0.002135
15.59892 14.28650 5.48774 0.001506 -0.002336 -0.000591
12.64758 14.65021 1.31924 -0.003416 -0.007394 0.000833
16.40543 14.41935 13.86985 -0.000591 0.000640 0.002353
6.81382 4.18171 6.16469 -0.001204 -0.003194 0.006233
3.48380 2.15009 14.69797 -0.003033 -0.003747 0.003545
3.44262 6.43775 15.43436 -0.001718 -0.001934 0.003970
4.73098 9.83900 15.74862 0.001170 0.004416 0.000852
1.39200 15.83373 6.62171 0.001279 -0.002213 0.004710
7.10041 6.83482 3.87718 0.000009 0.007836 0.001731
7.65795 10.52338 15.89679 -0.000633 -0.008229 -0.000148
7.42110 15.85280 1.59105 0.001049 0.003041 -0.001765
15.57698 16.74453 8.11777 0.003954 0.001485 0.004448
13.07954 4.75201 1.86905 -0.001992 0.001598 -0.004308
15.91468 16.04101 16.86939 -0.000186 -0.001116 -0.003437
13.35731 2.63187 12.77657 -0.001104 0.000044 -0.001111
0.56247 6.60212 4.25561 -0.001025 0.000504 0.003310
15.20193 9.41219 4.90598 -0.002094 0.000063 0.005274
11.06020 13.50268 10.81352 -0.006304 0.002554 0.000190
15.24092 13.02912 2.73975 0.000456 0.001044 -0.003765
12.85704 15.29633 12.33917 0.001348 -0.005567 -0.002137
4.42683 11.97544 6.78289 0.000151 -0.005764 0.004065
8.14542 8.23005 9.08214 0.001990 0.001973 0.000694
13.25975 17.02972 3.15231 0.005818 -0.002400 -0.001981
13.76068 3.78947 5.13239 -0.010030 0.002357 -0.001802
11.41451 6.94345 15.38012 -0.004089 0.001932 0.001772
4.67281 2.63938 5.42268 -0.004366 0.000729 0.004342
5.78487 4.28452 3.46225 0.003275 0.005085 -0.005700
0.36320 1.72740 8.05119 -0.000944 0.004611 0.001552
1.81991 0.54491 10.02968 -0.002153 -0.003373 -0.006649
4.78154 3.04759 12.36409 0.002438 0.003035 0.005598
1.53501 3.16817 9.99994 0.002874 0.002742 0.005010
4.98574 5.65186 13.27142 0.002668 0.009711 0.000647
2.99177 4.83700 11.56627 0.002643 -0.000282 0.000686
16.33623 1.43651 16.31290 0.000398 -0.002426 -0.002842
16.82360 6.26529 0.11745 0.000874 -0.000550 0.006237
4.33101 8.28155 4.92571 0.002839 0.000035 -0.002346
5.63858 9.69814 2.99890 -0.010880 0.000077 -0.003759
0.96424 5.37295 6.81449 -0.006818 -0.011534 -0.015471
1.87875 5.71272 9.34881 -0.000056 0.004566 0.004211
4.79673 8.32746 13.61215 -0.002406 -0.008903 -0.004882
0.09838 7.37411 8.21688 0.000359 -0.013127 -0.008218
4.29305 14.67439 5.65666 -0.001853 -0.000111 0.002047
1.66414 14.75602 0.99128 0.001362 0.000035 -0.002866
4.09480 0.15228 5.64789 -0.002071 0.004272 0.004575
5.63379 16.07461 3.89134 -0.005480 0.000396 0.001865
3.02256 15.92080 3.42423 0.001905 0.002236 0.001878
3.10017 14.11316 7.99671 -0.008018 0.004236 -0.003238
0.24676 13.49248 7.73336 0.004832 0.001170 0.000197
1.13305 15.20730 9.51311 -0.002623 -0.002657 0.002815
4.58665 0.35620 12.77365 0.003234 -0.003310 -0.008575
5.93774 15.75195 11.35411 0.002997 -0.000431 -0.001595
17.02578 13.20243 16.38173 -0.001381 -0.000052 -0.000371
9.67265 2.90018 5.51235 0.000990 0.005728 -0.001190
8.39849 4.30267 3.35464 -0.005942 -0.000002 -0.002298
8.64801 1.36313 7.49749 0.000075 -0.000218 0.001146
5.94292 1.25567 7.43180 -0.000866 0.002744 0.002308
7.25372 0.32861 9.61248 -0.003963 0.000281 0.001476
10.19263 2.89799 13.23747 0.000203 -0.004200 0.006070
7.22555 2.92530 9.18688 -0.002624 0.004773 0.003728
9.18620 5.41787 13.47272 -0.011946 0.026547 0.022447
8.75170 4.13434 11.07253 -0.009971 -0.004476 -0.010048
6.28737 1.83079 14.20062 0.000146 -0.008851 -0.006545
6.87745 5.68618 1.36475 -0.003123 -0.001090 -0.004494
9.84806 8.70572 4.70148 -0.004813 -0.003665 -0.000263
7.03760 8.42629 1.19254 -0.001154 0.001270 -0.007449
10.92113 10.34547 2.72062 -0.000424 0.002142 -0.003847
8.28774 10.10793 3.11730 0.004107 0.005016 -0.005121
8.66690 6.99611 6.60320 -0.000501 0.000970 -0.004638
7.88137 5.46085 8.78017 0.000177 0.008235 -0.001173
10.13903 10.08306 13.85953 -0.007899 0.007612 -0.000612
10.86967 12.65870 13.76160 0.012016 0.002423 -0.004195
11.34466 10.98594 11.69447 0.004739 0.002300 0.003002
8.82295 11.90558 12.28304 0.004227 0.002984 0.010246
8.85403 6.92878 0.07505 0.001039 0.000852 -0.004614
6.87747 11.19834 1.10847 -0.009532 -0.009826 0.011460
10.28785 14.63105 5.61026 -0.002270 0.004456 0.000418
10.20248 0.22186 5.57552 0.000580 0.002469 0.004708
10.69888 16.04016 3.22790 -0.000742 0.002267 -0.000887
8.31937 15.94377 4.40795 0.008375 0.002257 0.005728
8.84024 13.39491 7.62354 0.001824 0.005681 0.002187
6.02861 14.04876 7.77901 0.002235 0.003896 0.001149
9.79686 15.12886 13.87633 0.004481 0.002562 -0.008991
7.83374 14.95129 9.62313 0.000401 0.000889 0.000854
9.36194 0.55960 14.14822 -0.000027 0.002742 0.002276
8.42070 16.39719 11.88527 -0.002708 0.001831 -0.004594
5.80660 12.69698 15.66816 -0.000752 -0.010557 0.005407
11.64903 0.19089 0.75787 0.007489 -0.000832 0.000320
13.23914 2.28647 0.49616 0.000033 -0.002892 -0.003254
16.61545 4.09624 4.88521 0.007366 -0.007121 -0.003476
12.64513 3.06664 10.04387 0.002269 0.001894 -0.005179
0.21290 5.13498 11.40221 -0.001907 -0.002810 0.001747
14.53142 4.76144 11.35424 0.002451 -0.003844 0.005549
11.18796 1.84134 15.73061 0.003209 -0.000315 0.002164
14.28766 7.45517 0.99823 0.011751 -0.012862 -0.003722
12.46837 9.25913 0.56847 -0.001519 0.001813 -0.001039
16.44762 11.69385 6.05800 0.005192 0.000890 0.001141
0.42415 10.56619 3.74087 -0.003941 -0.001673 0.009944
15.61536 6.14792 6.25118 -0.009801 0.011395 0.012325
11.22846 7.81460 6.66505 0.004899 -0.008105 0.011672
15.28819 11.92215 14.47634 0.004066 0.000700 0.003821
16.28451 11.58995 12.04772 -0.005547 0.007159 0.010498
13.67144 12.07944 12.17905 0.002792 0.001143 0.004212
14.13242 8.39364 15.62144 -0.001885 -0.005323 0.004143
12.20922 6.87750 16.57658 -0.008249 0.003274 -0.002871
14.59366 12.96205 7.69627 0.003089 -0.000934 -0.002086
11.74901 13.35866 7.53591 0.001172 0.000356 0.003352
12.97768 12.01307 9.58293 0.005898 -0.001067 -0.002158
13.53441 14.63138 9.46273 0.003789 -0.004578 -0.004864
15.89066 17.11981 13.99574 -0.001043 0.002210 -0.001360
0.49143 16.26706 12.00122 -0.003737 -0.003259 0.000020
15.16944 16.03583 11.43843 -0.001576 -0.000098 0.001580
14.21520 13.55843 16.18905 -0.000054 -0.000705 0.004649
11.56976 14.22662 15.74039 0.011842 0.002567 0.003550
16.92968 4.80389 2.17838 0.001080 -0.011114 0.003463
1.64645 1.01912 16.07142 0.006445 0.002099 -0.004491
3.94245 10.75146 4.51947 0.002837 0.001521 -0.004806
0.22208 8.02333 10.20743 0.003419 0.000190 -0.010877
1.76055 7.67520 17.06613 -0.001857 -0.000660 0.008291
16.11469 8.78843 9.18717 0.000056 0.000133 0.005459
6.99557 0.84459 16.45056 0.001330 0.000352 0.005113
5.94416 3.00885 16.45526 -0.000154 -0.002967 0.000086
10.72507 3.44022 3.35347 0.004966 0.006866 0.000275
8.36401 10.13954 10.60898 0.006061 0.001210 -0.001336
7.05771 13.36216 0.44887 0.000983 0.008190 -0.004264
10.80066 16.89803 12.30732 -0.001186 0.012639 -0.005053
15.38327 4.13069 0.48046 -0.002247 -0.000040 -0.000463
16.12603 3.83927 13.12724 -0.006061 0.002468 0.001901
0.61154 9.56675 6.04339 0.001784 0.000593 0.005209
13.35037 10.76453 2.39593 0.003760 -0.007799 -0.001479
12.16126 7.67773 8.49165 -0.001185 0.008273 0.003809
12.59954 6.39120 7.33345 0.002687 -0.011907 -0.001713
13.17237 14.31033 4.15341 0.000558 -0.002278 -0.000928
0.56209 15.53892 3.14127 0.007171 -0.011923 -0.004680
13.81393 12.17791 4.94725 0.003967 0.004545 0.004897
0.91644 1.01663 2.46099 -0.003373 -0.001873 0.005798
1.87167 3.64187 0.51225 -0.000969 -0.004041 -0.000856
3.26896 4.97713 6.03295 -0.001566 0.002830 0.000019
2.81184 3.02163 7.30886 0.005736 -0.002903 0.001796
6.01250 6.13044 10.71482 0.007959 0.004920 -0.002402
16.24547 9.78343 0.92234 -0.000453 -0.006247 0.003960
2.42521 8.18236 2.64828 0.003638 0.002337 -0.001201
2.25135 8.31493 6.69050 0.003969 0.001491 -0.002243
2.92311 11.38667 13.75073 0.005335 0.006268 -0.001199
5.82128 9.64770 11.70662 0.000194 0.000821 -0.001382
0.60891 8.21855 14.61959 0.002117 -0.003265 0.001424
0.85809 12.59464 2.32911 -0.002694 0.001524 0.002226
5.89483 14.92441 14.29943 -0.004625 0.007657 0.003165
2.72512 14.49228 11.94342 0.009765 0.003316 -0.006380
3.10285 11.92311 16.42852 -0.011160 -0.000518 -0.006191
10.75624 6.11732 3.71476 0.001412 0.002803 0.008613
11.32372 5.52255 10.79406 0.005113 0.002036 -0.001693
8.47473 3.94235 15.09798 0.002933 -0.013718 0.000245
11.21039 11.13961 5.70397 -0.000198 0.001868 -0.001697
5.87336 8.39867 7.52764 -0.005698 -0.002911 0.002147
6.82899 5.73367 15.51496 0.000297 0.002746 0.004627
6.43875 11.48859 9.28469 -0.001553 -0.007299 -0.006030
9.40214 11.98363 15.69790 -0.002234 0.006970 -0.005748
16.82322 1.10820 5.21937 0.000772 0.002354 0.002077
15.22248 1.45750 2.68573 -0.002483 -0.002546 0.011938
14.58573 3.37094 8.03915 0.006966 -0.003424 0.004286
12.35036 1.82997 6.58631 0.003661 -0.007454 -0.001291
11.97287 16.75170 9.34557 -0.002743 0.001576 -0.006951
15.92556 5.86686 14.53321 -0.001838 -0.003254 -0.001756
13.37139 0.94872 14.60927 0.003442 -0.002514 0.005808
13.59731 9.24725 13.08966 0.001413 0.006314 -0.001043
11.59160 11.40685 16.52074 0.001437 0.000345 -0.009432
15.16045 15.20081 5.90740 -0.006008 0.007969 0.001123
12.41214 13.89209 2.08788 0.003543 0.004924 -0.009103
16.70207 13.59809 13.19000 -0.002231 -0.006408 -0.006746
2.37688 1.04428 1.51428 -0.006447 -0.004506 -0.002213
1.05249 3.69151 16.10308 -0.003537 0.005628 0.000955
3.53284 5.63849 4.43207 0.000933 0.004157 0.010589
3.93426 2.63237 8.59001 0.002513 0.000781 -0.002084
5.23572 4.96766 9.66232 -0.004060 -0.001324 -0.005203
16.57457 8.53602 2.09012 0.001120 0.005069 -0.003587
3.27611 9.22405 1.52945 -0.006014 -0.001000 0.000900
3.21466 8.16669 8.14161 0.002531 0.004752 0.005626
4.09062 11.95397 12.54795 -0.000885 0.008772 0.008155
7.17850 9.35921 12.73023 -0.003637 0.003126 0.002659
17.04561 9.64414 15.37829 -0.006547 0.003839 -0.002880
2.49782 12.22869 1.90524 -0.003203 -0.000520 0.002091
4.32803 15.51364 14.77442 -0.009823 0.002973 0.002257
3.59305 14.93194 10.49384 0.002248 -0.000986 -0.000485
3.69736 13.40002 17.09712 0.002832 0.000571 0.001746
11.46636 5.52747 5.19392 -0.002706 0.005104 -0.002806
11.79982 5.77176 12.46642 0.005526 0.006011 -0.000788
8.90987 3.13491 16.63655 0.005260 -0.004284 0.000363
9.62369 10.87113 6.35476 0.003773 0.001309 -0.001316
5.29438 6.99075 8.34847 0.002427 0.005769 0.000093
7.29783 7.34190 15.10607 -0.001012 -0.007199 -0.004745
6.03346 12.84463 10.30996 -0.003249 0.004796 0.003780
8.29191 12.73999 14.62185 0.001888 -0.001025 0.005479
15.12647 0.66740 5.34151 -0.000985 -0.001556 0.003957
16.31374 2.78272 2.38421 -0.000320 -0.002423 -0.001570
15.12661 2.48750 9.43402 0.002347 0.003445 -0.004683
11.59655 3.14003 7.43526 -0.004343 0.004571 -0.005433
12.11748 0.50583 10.77685 0.000745 -0.001247 0.006867
14.36111 6.01187 13.78107 -0.002028 -0.002337 -0.000339
13.22082 16.53297 15.39878 -0.000847 0.004390 -0.000247
15.03957 9.05830 12.10867 0.000310 0.004461 -0.006819
10.81320 12.37942 0.56401 -0.000909 0.001266 0.005491
16.47881 14.57282 4.89265 -0.000168 0.000421 -0.008033
13.72147 14.84910 1.49510 -0.004829 -0.001089 0.000827
0.21524 14.73288 14.32736 -0.002480 0.002561 0.004615
6.49571 4.21072 7.21243 0.002226 0.003254 0.007136
7.38539 3.25708 6.02810 0.001319 -0.002819 -0.000794
7.49720 5.01934 5.99782 -0.007297 -0.003110 0.004377
3.58188 3.16341 15.11364 0.011392 0.001231 0.002756
2.49380 2.06177 14.22864 -0.002004 -0.011008 -0.000140
3.53690 1.43418 15.52826 0.000285 0.000392 -0.003611
3.34926 7.08803 16.31049 -0.000110 0.009329 0.005437
2.51677 6.49016 14.84310 0.000436 -0.004484 -0.004397
3.56525 5.40606 15.80087 -0.009436 0.001739 -0.004040
5.17040 8.94950 16.21327 -0.002372 0.000074 -0.006219
4.92572 10.69955 16.38936 0.005158 0.004518 0.003573
3.63598 9.67542 15.70711 0.002188 -0.008180 -0.000395
0.39348 16.23291 6.43394 -0.001023 0.001708 0.001726
2.07462 16.67375 6.78855 0.000498 0.004700 0.005574
1.70456 15.31070 5.70533 0.001250 -0.005859 -0.007304
6.23562 7.43096 3.57140 -0.000230 -0.002817 0.001415
7.08695 6.74488 4.96537 0.000121 -0.001829 -0.004857
7.99037 7.41425 3.59725 -0.000039 -0.002740 -0.000215
6.97359 9.72592 16.17538 0.001395 -0.005340 -0.005781
7.77720 10.54823 14.80663 -0.002087 -0.000594 0.000344
8.63920 10.23649 16.30691 -0.000551 -0.000119 -0.001723
7.23980 14.79577 1.25046 -0.001616 -0.003469 -0.000983
6.73038 16.50240 1.03441 0.000403 -0.005253 0.001815
8.46116 16.11882 1.36202 -0.000466 -0.002880 0.000535
16.19165 15.93811 7.72064 0.002773 0.001018 -0.004650
15.68664 16.71069 9.21161 -0.002090 -0.005641 0.005631
14.52735 16.51746 7.88067 0.003050 0.001378 0.003010
12.24460 4.41419 2.50623 -0.000646 -0.002831 -0.005467
13.64135 5.53455 2.39257 0.005706 -0.003670 0.002071
12.65267 5.18126 0.94946 -0.007022 -0.005763 0.000785
16.97514 15.76694 16.83419 -0.000316 -0.004434 -0.000215
15.30442 15.13883 16.89360 0.003064 -0.004011 -0.003293
15.75040 16.50565 0.68537 -0.000729 0.002395 0.005911
14.28206 2.06842 12.58491 0.000874 -0.005244 -0.004272
13.45543 3.12341 13.75640 0.001426 0.003569 0.008444
12.50437 1.94307 12.83271 0.003258 -0.003362 -0.005092
0.94071 7.54978 4.66233 0.001584 0.012374 0.002188
1.39537 6.09145 3.75193 0.003384 -0.003925 -0.006475
16.94656 6.83474 3.50303 0.000343 -0.001484 -0.003454
14.58123 9.92363 4.15530 0.006644 0.002750 0.008550
15.37266 8.38367 4.56065 0.005651 -0.002418 -0.003795
14.62048 9.35290 5.83814 -0.006663 0.008105 0.004616
11.36238 14.40750 10.28635 0.000742 0.000217 0.001192
10.39730 12.94607 10.12952 -0.000215 -0.000391 -0.009561
10.44993 13.78667 11.67287 0.002158 0.010972 0.003120
15.69976 13.92623 2.29834 0.000787 -0.001517 0.004831
16.04715 12.31817 2.96736 -0.000412 0.005946 0.002677
14.59695 12.56072 1.98705 -0.006993 -0.002903 -0.000761
13.41619 14.44513 12.75228 -0.006931 -0.003101 0.004271
13.03245 16.15779 13.00245 0.004280 0.004973 0.001115
11.80015 15.06244 12.38192 0.000126 -0.005499 -0.000467
3.47489 11.67387 6.32895 0.000460 0.002956 0.001117
5.24676 11.62189 6.14481 0.003598 0.005493 0.000542
4.50625 11.47277 7.75993 -0.000887 -0.003364 -0.007686
9.17545 8.08324 9.43954 -0.002082 0.002266 -0.003419
8.09401 9.21705 8.60035 -0.001278 -0.011089 0.007044
7.49525 8.24708 9.96815 -0.002425 0.002073 -0.005042
13.36106 16.45069 4.08004 0.003005 0.002587 -0.010792
14.23738 17.03318 2.65324 0.003592 -0.007691 -0.004347
12.98369 0.90982 3.37747 -0.005879 -0.003480 -0.000866
13.68559 3.96278 6.21178 0.007060 0.004662 0.002321
13.68263 4.77094 4.64397 -0.001448 -0.003564 0.004299
12.90173 3.17988 4.81571 -0.007857 -0.004234 -0.006976
15.82512 6.70189 7.03729 -0.004687 -0.003568 -0.001698
11.00973 6.35121 8.17080 -0.000865 -0.000595 -0.002434
0.67792 9.24631 8.96967 0.000923 -0.006624 0.001072
16.12065 11.89143 11.13918 0.004295 0.002836 -0.000543
10.12554 9.21045 13.43291 0.000796 -0.007758 0.004691
9.12978 6.47872 16.43280 0.001316 0.003559 0.006807
15.03136 6.92266 0.65490 -0.007806 0.003302 0.008231
10.67149 7.75175 15.45363 -0.005534 0.005091 0.001847
12.04846 7.12522 14.49573 0.003949 -0.004532 0.009659
10.89376 5.98829 15.22698 0.001325 -0.004274 0.001565
-----------------------------------------------------------------------------------
total drift: 0.093096 -0.019822 0.065667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3947909947 eV
energy without entropy= -2279.4187764122 energy(sigma->0) = -2279.40278613
d Force = 0.7600995E-03[ 0.353E-03, 0.117E-02] d Energy = 0.8069577E-03-0.469E-04
d Force =-0.9817455E+00[-0.983E+00,-0.981E+00] d Ewald =-0.9817445E+00-0.960E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000807 1 .order -0.000760 -0.001167 -0.000353
(g-gl).g = 0.343E-02 g.g = 0.329E-02 gl.gl = 0.781E-02
g(Force) = 0.329E-02 g(Stress)= 0.000E+00 ortho =-0.157E-03
gamma = 0.43919
trial = 0.36289
opt step = 0.47148 (harmonic = 0.52019) maximal distance =0.00106778
next E = -2279.394845 (d E = -0.00086)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6821549E-04 (-0.8667525E-03)
number of electron 1204.0000362 magnetization
augmentation part 54.0309899 magnetization
free energy = -0.227939486860E+04 energy without entropy= -0.227941888750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1707830E-04 (-0.2451134E-04)
number of electron 1204.0000362 magnetization
augmentation part 54.0309804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
0.9462
free energy = -0.227939488568E+04 energy without entropy= -0.227941890544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3070629E-05 (-0.7281547E-06)
number of electron 1204.0000362 magnetization
augmentation part 54.0309804 magnetization
free energy = -0.227939488261E+04 energy without entropy= -0.227941891710E+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 -89.4953 2 -89.9807 3 -90.3024 4 -88.6652 5 -89.6388
6 -88.8971 7 -90.0149 8 -89.2648 9 -89.2553 10 -88.8310
11 -89.0627 12 -88.8661 13 -89.4020 14 -88.7334 15 -88.5804
16 -89.8740 17 -89.9091 18 -90.1445 19 -91.0113 20 -89.6122
21 -88.6442 22 -89.4789 23 -89.0026 24 -88.1925 25 -90.1273
26 -89.0477 27 -89.2899 28 -90.0602 29 -89.1031 30 -89.1697
31 -87.6648 32 -89.1525 33 -89.3301 34 -89.1778 35 -90.0135
36 -88.8408 37 -88.5374 38 -89.2810 39 -87.9555 40 -90.6547
41 -91.3713 42 -90.9552 43 -90.1134 44 -88.9795 45 -89.8607
46 -89.1899 47 -90.1190 48 -88.5489 49 -90.4977 50 -89.1463
51 -88.8841 52 -89.3200 53 -88.5631 54 -89.3744 55 -89.4695
56 -89.2740 57 -89.2372 58 -88.9828 59 -89.0420 60 -89.3899
61 -89.4664 62 -89.4800 63 -89.7258 64 -89.7848 65 -88.0772
66 -90.4214 67 -90.2065 68 -89.2992 69 -89.8208 70 -54.0395
71 -54.2583 72 -52.8435 73 -53.4244 74 -52.8593 75 -53.3302
76 -53.0849 77 -53.0651 78 -54.7509 79 -52.7251 80 -52.9572
81 -53.3639 82 -53.2279 83 -52.8868 84 -52.8382 85 -53.0908
86 -53.2045 87 -52.2490 88 -52.4811 89 -53.6678 90 -53.0857
91 -52.8121 92 -53.3684 93 -51.8626 94 -53.3747 95 -54.2058
96 -52.8667 97 -53.4191 98 -53.0983 99 -53.3706 100 -53.2716
101 -54.3868 102 -53.1346 103 -53.0818 104 -53.1454 105 -53.3777
106 -53.3353 107 -52.5666 108 -52.8777 109 -52.7195 110 -52.5263
111 -53.1318 112 -52.4193 113 -51.5753 114 -54.5278 115 -52.8297
116 -53.7392 117 -53.1729 118 -52.6505 119 -53.3500 120 -52.8746
121 -52.7824 122 -53.1591 123 -52.6478 124 -53.1192 125 -52.6337
126 -53.6064 127 -53.3873 128 -54.0720 129 -75.3027 130 -75.0400
131 -75.3024 132 -75.4258 133 -75.0633 134 -75.3799 135 -74.9220
136 -75.2338 137 -75.7020 138 -76.5104 139 -75.1824 140 -74.9451
141 -75.5654 142 -75.5527 143 -74.6194 144 -75.6801 145 -75.9696
146 -75.6489 147 -75.9752 148 -77.2787 149 -76.0884 150 -75.5386
151 -75.5299 152 -75.3355 153 -75.1260 154 -75.2093 155 -75.5437
156 -75.5433 157 -75.2854 158 -75.6338 159 -75.5728 160 -75.4249
161 -74.3811 162 -75.1633 163 -71.5320 164 -74.4231 165 -74.9890
166 -74.9939 167 -75.3346 168 -74.8530 169 -75.4023 170 -75.0246
171 -75.2486 172 -74.8931 173 -75.2487 174 -74.9234 175 -75.1448
176 -75.1273 177 -74.6812 178 -73.5472 179 -76.0609 180 -76.0095
181 -76.1069 182 -77.2561 183 -75.6429 184 -75.5321 185 -75.1778
186 -75.4041 187 -75.0859 188 -75.3806 189 -74.1695 190 -75.8373
191 -76.5020 192 -75.7197 193 -74.8931 194 -75.4999 195 -75.0279
196 -75.4034 197 -75.4743 198 -75.4197 199 -75.5040 200 -75.3640
201 -75.2714 202 -75.1217 203 -75.4796 204 -75.4075 205 -75.4282
206 -75.3601 207 -75.1784 208 -75.6289 209 -75.5889 210 -75.3795
211 -75.4241 212 -75.5156 213 -75.3691 214 -75.3314 215 -75.5322
216 -75.1611 217 -36.7772 218 -35.8208 219 -35.1561 220 -36.9797
221 -35.7625 222 -37.0722 223 -35.1593 224 -35.0552 225 -35.4549
226 -34.9131 227 -33.9516 228 -35.2893 229 -37.6354 230 -35.2363
231 -35.4330 232 -35.4168 233 -36.6531 234 -36.6428 235 -35.6109
236 -36.0107 237 -35.4159 238 -37.6635 239 -37.9920 240 -36.9255
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.027
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.969 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.473 -3.320 0.132 -0.992 -1.028 -0.054 0.390 0.443
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0.132 -0.114 3.296 0.102 -0.267 -0.841 -0.021 0.059
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0.390 -0.210 -0.021 -0.940 -0.294 0.003 0.259 0.124
0.443 -0.325 0.059 -0.298 -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 1009.63688 1009.63688 1009.63688
Ewald -5172.56992 -8315.30883 -4967.59653 651.35708 -1769.64589 949.12529
Hartree 13035.63893 10473.05994 12498.46281 417.22379 -1780.41787 457.33627
E(xc) -4966.89798 -4968.56494 -4965.62972 1.46806 0.67490 1.38744
Local -22816.48388-17156.56042-22404.71806 -1034.52490 3603.93081 -1331.39792
n-local -577.64662 -581.18357 -541.83882 -12.34443 -3.30971 6.77496
augment 254.67592 256.67616 245.83349 0.61567 -2.52840 -5.09160
Kinetic 19037.66058 19121.52056 18898.48120 -20.58263 -44.00522 -105.24470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.9860919 -160.7242173 -227.3687372 3.2126471 4.6986228 -27.1102642
in kB -62.2509777 -51.0507637 -72.2190337 1.0204317 1.4924215 -8.6110215
external PRESSURE = -61.8402584 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.183E+02 0.152E+02 0.267E+02 -.214E-11 -.632E-12 -.158E-12 0.183E+02 -.152E+02 -.266E+02 0.292E-01 -.896E-02 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68330 1.52246 17.07083 -0.003219 0.001536 -0.005365
4.50985 1.48849 6.59676 0.001138 -0.002456 -0.004499
16.87437 4.72188 0.69948 -0.003053 0.006355 0.000718
5.33494 4.13665 5.06828 0.007078 -0.002909 -0.002232
1.69875 1.83849 9.01020 0.001051 -0.003975 -0.004132
4.82146 1.82803 13.46297 -0.000121 -0.008789 -0.000362
1.63940 4.69000 10.62475 -0.006869 -0.003367 -0.005933
4.62600 4.64841 12.00555 0.002711 -0.004370 -0.004177
0.30422 7.92730 17.02850 0.002861 0.000104 -0.003511
4.34584 7.14295 6.17032 0.000436 -0.007596 0.001347
1.16255 10.23766 2.25610 0.003359 -0.000191 0.001364
4.20808 9.49787 3.78285 0.003050 0.005445 -0.001544
1.47753 6.46426 7.95226 0.004985 -0.007761 -0.002782
4.95543 6.87256 14.44113 -0.003237 0.001152 -0.001409
5.08485 10.01561 13.88451 -0.003041 -0.009677 0.000904
1.38315 13.25422 0.08328 0.000014 -0.006281 0.001471
4.49170 13.79457 7.09108 -0.000251 0.001863 0.006754
1.69051 15.88580 2.23443 -0.000604 -0.001967 -0.003953
4.13530 15.99936 4.69106 -0.000311 -0.004918 0.001494
1.47528 14.61076 8.01786 0.001117 0.008611 -0.003677
4.43312 13.06167 14.81946 -0.007060 -0.001121 0.003044
1.60809 16.20717 10.76405 0.002268 0.000782 0.003601
4.64660 15.89821 12.41458 0.000886 -0.001975 0.008148
6.90796 2.14162 15.70090 -0.000591 -0.001968 -0.002480
9.98328 1.60878 6.54654 0.001781 -0.000845 -0.001147
7.05989 5.24095 2.96029 -0.001625 -0.001853 -0.004602
9.74714 4.07130 4.29104 -0.003496 0.008951 -0.001666
7.27025 1.47796 8.43616 -0.000689 -0.008002 -0.002221
9.87981 2.07157 14.62524 0.009818 0.000837 -0.020469
7.52094 4.35779 10.00779 0.005053 -0.010259 0.000251
9.80691 4.40332 12.44630 0.022814 -0.038190 -0.050712
7.22405 7.00220 0.34568 -0.001562 0.010375 0.001534
9.98484 7.35988 5.67738 -0.000576 0.000415 0.003435
6.98706 9.88749 2.03951 0.005221 0.019271 -0.012994
9.73908 10.18061 3.91102 0.001281 0.005584 0.000144
7.64955 6.87489 7.91901 -0.004830 -0.003123 -0.009821
7.64266 11.20334 11.34596 -0.001453 -0.005390 0.000040
10.26989 11.40573 12.89653 0.006462 -0.004422 0.008853
7.18635 12.22856 16.63987 0.017086 0.016165 -0.003982
10.24656 13.26283 6.62447 -0.000770 -0.003679 0.002753
7.11938 15.97553 3.37374 -0.001432 0.017621 -0.006886
9.99214 15.99901 4.74002 -0.001091 -0.002323 -0.000319
7.47205 13.66811 8.65315 0.000580 0.000436 -0.001197
10.23174 13.82256 14.80732 -0.002775 -0.004038 0.016692
7.35922 16.16358 10.64571 -0.007032 0.001241 0.003483
9.58686 16.53890 13.05528 0.002444 -0.017427 0.005222
12.34279 1.19528 16.72044 0.000483 0.002183 -0.002423
15.96917 1.33464 7.53381 -0.000083 -0.003432 0.000750
14.06904 3.25584 1.49668 0.001671 -0.003909 -0.004812
15.38456 3.00514 4.66266 0.000940 0.000916 0.001997
12.91651 1.82266 8.96896 -0.003174 -0.006620 -0.004183
15.46048 0.19010 15.57398 -0.002950 -0.005145 0.001552
13.02825 3.89448 11.44127 -0.003548 -0.007251 -0.002823
15.90082 5.04727 12.28000 -0.001748 0.001897 0.002856
13.26434 8.06571 16.98674 0.002451 0.011300 0.006931
16.99756 5.53129 5.59566 0.002823 0.001986 -0.012153
12.13651 10.55612 1.56428 -0.002120 0.003822 0.003757
16.79850 10.32189 5.19118 0.000139 0.004270 0.004118
15.29537 8.20499 14.41493 0.007613 -0.000394 -0.003030
12.36202 12.16951 11.13038 -0.005283 0.006199 0.003996
14.93004 11.30317 12.97145 -0.002736 0.005741 0.004182
12.62982 13.61644 16.86438 -0.008788 0.001653 -0.009269
16.03800 13.09122 6.83337 0.002385 0.004120 -0.001336
11.95438 16.26394 2.05858 -0.000884 -0.003289 -0.004193
14.36006 13.42817 4.34411 0.008095 0.008371 0.004882
13.17899 13.27957 8.52474 -0.000682 -0.006209 0.004996
15.66275 13.31785 15.30940 -0.000380 0.005595 0.004747
13.64251 15.79673 10.71889 -0.002976 -0.004253 0.004561
16.18594 15.98341 12.77718 -0.002093 -0.003560 0.000223
1.37091 0.57015 1.55463 -0.004724 -0.002488 -0.006214
0.90375 3.41529 0.02483 -0.002127 0.006846 -0.006166
4.03720 5.44405 5.39452 -0.005486 -0.006449 0.001564
3.22485 2.16317 7.87785 -0.001523 0.001008 -0.011176
5.82247 5.04697 10.59821 -0.001806 0.002548 -0.004288
17.05177 9.11833 1.28061 -0.006024 -0.003148 0.001644
2.78243 9.22160 2.52172 0.003943 -0.000315 0.005651
2.83132 7.58280 7.28500 -0.002283 0.004578 -0.006471
17.14663 8.41010 9.20031 -0.005131 0.005033 -0.002401
3.99637 11.59561 13.58678 0.001671 -0.000918 -0.002926
6.45298 10.15714 12.47075 0.005025 0.001775 0.007108
16.95253 8.54356 15.30286 -0.000959 0.002336 -0.000681
1.45288 12.03512 1.58446 0.001725 -0.004991 -0.001542
4.82098 14.84562 14.03794 -0.001098 -0.005124 0.002339
3.14774 15.36462 11.40850 0.001155 -0.001791 0.009355
3.04877 13.02247 16.27802 -0.006174 -0.005766 0.001718
10.48843 5.77422 4.73561 0.000056 0.007707 -0.002545
11.52880 4.98597 11.73812 -0.000584 0.000200 -0.007877
8.57079 2.95587 15.60247 0.000584 0.001880 -0.011591
10.15972 11.47739 5.59917 -0.004588 -0.005390 0.000034
5.82291 7.29337 7.41968 -0.002028 -0.005476 0.000374
6.50956 6.78855 15.65434 0.003745 0.006744 0.001270
6.90043 12.29012 9.89629 0.000265 0.000938 0.002256
8.82484 12.92021 15.58282 -0.013090 -0.007049 0.017917
15.85265 1.45429 5.62108 -0.003131 0.006292 0.005487
15.29676 2.55195 2.74744 -0.001276 0.002141 0.004446
14.67679 2.34385 8.43061 0.000147 0.002662 -0.004273
11.65988 2.03247 7.43008 -0.003686 0.004844 -0.004204
12.71568 0.15249 9.91288 0.001070 0.000495 0.001747
15.40904 6.37133 13.68957 0.003103 -0.005554 0.002182
13.58607 0.41206 15.54946 0.000426 0.007286 -0.004577
11.76733 7.00969 7.71143 0.009230 0.001813 0.004305
14.68847 9.43480 13.08652 0.001700 0.006026 0.004121
11.79466 11.93801 0.29414 0.001160 0.000792 0.003399
15.59902 14.28647 5.48766 -0.000753 -0.000464 0.001012
12.64751 14.65018 1.31922 -0.001495 -0.007892 0.001427
16.40546 14.41935 13.86987 -0.002925 0.000427 0.002361
6.81380 4.18172 6.16474 -0.001131 -0.005375 0.007223
3.48382 2.14988 14.69804 -0.002944 0.001400 0.000597
3.44259 6.43760 15.43431 -0.000754 0.003322 0.007003
4.73101 9.83882 15.74860 0.001563 0.011744 0.001791
1.39196 15.83381 6.62169 0.003081 -0.004765 0.006660
7.10042 6.83479 3.87714 -0.000071 0.008802 0.001919
7.65795 10.52337 15.89682 -0.001044 -0.009120 -0.001042
7.42107 15.85278 1.59105 0.003377 0.004019 -0.000901
15.57696 16.74456 8.11789 0.006543 0.000814 0.003600
13.07945 4.75189 1.86891 0.000662 0.004730 -0.000556
15.91471 16.04092 16.86944 -0.001459 0.000847 -0.004936
13.35732 2.63172 12.77657 -0.001653 0.005099 -0.001172
0.56244 6.60218 4.25552 0.000876 0.000244 0.006385
15.20189 9.41232 4.90605 -0.000037 -0.003446 0.006500
11.06025 13.50284 10.81341 -0.009401 -0.002084 0.003973
15.24097 13.02923 2.73981 -0.002169 -0.001547 -0.005244
12.85707 15.29613 12.33919 0.000704 -0.002157 -0.003086
4.42683 11.97548 6.78304 0.000314 -0.007620 0.000639
8.14538 8.23004 9.08203 0.003160 0.001992 0.004418
13.25976 17.02954 3.15228 0.006770 0.002874 -0.003607
13.76067 3.78954 5.13229 -0.011912 -0.001650 -0.000513
11.41450 6.94348 15.38012 -0.005156 0.002410 0.004477
4.67272 2.63939 5.42270 -0.004711 0.002123 0.004014
5.78485 4.28461 3.46231 0.003207 0.006122 -0.005251
0.36313 1.72753 8.05121 -0.000970 0.006728 0.002131
1.81988 0.54490 10.02963 -0.002838 -0.004367 -0.007243
4.78158 3.04756 12.36416 0.002845 0.004951 0.005981
1.53502 3.16810 9.99995 0.003075 0.003929 0.006326
4.98569 5.65196 13.27140 0.002143 0.009585 -0.000873
2.99171 4.83695 11.56629 0.003347 -0.000885 0.001764
16.33621 1.43650 16.31276 0.001311 -0.002110 -0.003976
16.82360 6.26532 0.11752 0.000702 -0.000451 0.007121
4.33105 8.28157 4.92567 0.003315 -0.000851 -0.001733
5.63858 9.69814 2.99874 -0.013251 -0.000187 -0.004043
0.96416 5.37293 6.81449 -0.007570 -0.011717 -0.015177
1.87879 5.71275 9.34881 0.000328 0.004679 0.004298
4.79663 8.32753 13.61212 -0.003392 -0.010496 -0.004817
0.09837 7.37408 8.21684 0.000113 -0.014346 -0.009430
4.29300 14.67442 5.65666 -0.002335 -0.000662 0.003091
1.66417 14.75609 0.99126 0.001923 -0.000760 -0.004327
4.09483 0.15231 5.64791 -0.001790 0.004063 0.004619
5.63381 16.07474 3.89131 -0.007138 0.002192 0.002511
3.02257 15.92087 3.42422 0.002205 0.003013 0.001919
3.10013 14.11309 7.99676 -0.008905 0.003484 -0.002464
0.24674 13.49241 7.73338 0.006003 0.001014 0.001303
1.13305 15.20725 9.51312 -0.003050 -0.003844 0.003416
4.58669 0.35619 12.77358 0.003975 -0.002966 -0.009115
5.93770 15.75192 11.35419 0.004305 -0.000882 -0.001536
17.02575 13.20240 16.38174 -0.001364 -0.000461 -0.000058
9.67266 2.90018 5.51236 0.001099 0.006414 -0.001741
8.39849 4.30275 3.35467 -0.006505 0.001025 -0.002260
8.64805 1.36313 7.49750 -0.001421 -0.000299 0.002628
5.94285 1.25571 7.43182 -0.000152 0.003308 0.003382
7.25368 0.32860 9.61250 -0.004504 0.000248 0.001594
10.19267 2.89794 13.23745 0.000553 -0.003001 0.004032
7.22555 2.92523 9.18687 -0.002446 0.006276 0.004662
9.18631 5.41776 13.47248 -0.017323 0.035468 0.030949
8.75162 4.13424 11.07247 -0.009280 -0.005594 -0.008905
6.28738 1.83074 14.20064 -0.000167 -0.009999 -0.006557
6.87738 5.68626 1.36475 -0.003589 0.000206 -0.004384
9.84801 8.70576 4.70143 -0.005221 -0.004311 0.000066
7.03764 8.42636 1.19251 -0.000424 0.000970 -0.008478
10.92112 10.34550 2.72059 -0.000865 0.002454 -0.003826
8.28770 10.10800 3.11715 0.005617 0.005592 -0.005523
8.66691 6.99613 6.60318 -0.001167 0.001215 -0.004382
7.88139 5.46089 8.78016 0.000340 0.007819 -0.000656
10.13894 10.08280 13.85965 -0.008633 0.020654 0.003106
10.86971 12.65876 13.76167 0.012521 -0.000531 -0.005873
11.34465 10.98596 11.69470 0.006593 0.003658 0.003843
8.82299 11.90560 12.28305 0.004068 0.003353 0.010353
8.85405 6.92887 0.07502 -0.000859 0.003927 -0.001832
6.87740 11.19835 1.10832 -0.010054 -0.011659 0.012030
10.28786 14.63109 5.61028 -0.002091 0.004550 0.001030
10.20245 0.22186 5.57556 0.000306 0.002751 0.005511
10.69890 16.04026 3.22788 -0.001391 0.003028 0.000154
8.31933 15.94389 4.40794 0.010941 0.003842 0.007770
8.84028 13.39497 7.62356 0.001632 0.006463 0.003070
6.02859 14.04882 7.77896 0.002900 0.004546 0.001416
9.79692 15.12875 13.87631 0.004253 0.005864 -0.012298
7.83366 14.95129 9.62316 -0.000149 0.001090 0.001479
9.36195 0.55952 14.14823 0.000149 0.003498 0.003112
8.42070 16.39718 11.88526 -0.003168 0.001723 -0.005194
5.80655 12.69688 15.66819 -0.002014 -0.011068 0.005197
11.64908 0.19094 0.75784 0.008526 -0.000910 0.000435
13.23918 2.28646 0.49609 0.000902 -0.002780 -0.004224
16.61545 4.09623 4.88525 0.007207 -0.007061 -0.002799
12.64520 3.06661 10.04375 0.003161 0.004466 -0.003107
0.21287 5.13491 11.40223 -0.001905 -0.004025 0.001822
14.53144 4.76150 11.35427 0.001587 -0.003644 0.005090
11.18800 1.84135 15.73057 0.003233 -0.000041 0.000992
14.28761 7.45512 0.99832 0.013841 -0.015291 -0.004390
12.46835 9.25913 0.56853 -0.001449 0.000807 -0.001255
16.44766 11.69389 6.05803 0.006168 0.000416 0.001235
0.42410 10.56612 3.74089 -0.004572 -0.002456 0.010389
15.61529 6.14784 6.25113 -0.010418 0.014005 0.016571
11.22850 7.81447 6.66508 0.003539 -0.009476 0.010070
15.28819 11.92215 14.47643 0.003771 -0.000332 0.004193
16.28454 11.59012 12.04783 -0.005850 0.010165 0.009587
13.67143 12.07954 12.17908 0.003478 0.002238 0.005409
14.13240 8.39360 15.62147 -0.001625 -0.005807 0.003969
12.20915 6.87759 16.57666 -0.009851 0.003829 -0.003107
14.59373 12.96207 7.69632 0.003952 -0.000610 -0.001626
11.74904 13.35866 7.53594 0.001658 0.000419 0.003807
12.97771 12.01301 9.58306 0.006812 -0.000422 -0.002175
13.53447 14.63137 9.46272 0.004375 -0.004980 -0.005272
15.89066 17.11983 13.99566 -0.001135 0.002612 -0.001797
0.49139 16.26701 12.00117 -0.004315 -0.004161 -0.000543
15.16943 16.03587 11.43840 -0.001977 0.000182 0.001189
14.21518 13.55840 16.18907 0.000015 -0.001268 0.004845
11.56983 14.22667 15.74026 0.014510 0.002029 0.004493
16.92970 4.80369 2.17839 0.001044 -0.010677 0.003758
1.64646 1.01919 16.07143 0.006733 0.001952 -0.004806
3.94244 10.75144 4.51933 0.002873 0.002890 -0.003698
0.22213 8.02322 10.20733 0.003874 -0.000402 -0.009935
1.76056 7.67521 17.06627 -0.001767 -0.000795 0.007999
16.11467 8.78841 9.18715 0.002655 -0.001122 0.005462
6.99557 0.84453 16.45066 0.001307 0.000955 0.004628
5.94415 3.00881 16.45520 -0.000091 -0.002928 0.000143
10.72513 3.44037 3.35349 0.004841 0.006730 0.000247
8.36412 10.13958 10.60900 0.006258 0.000868 -0.001760
7.05778 13.36224 0.44869 0.000831 0.008371 -0.003428
10.80062 16.89824 12.30725 -0.000739 0.012760 -0.005444
15.38325 4.13070 0.48044 -0.002183 0.000033 -0.000386
16.12597 3.83929 13.12733 -0.006173 0.002465 0.001556
0.61155 9.56676 6.04348 0.001707 0.000644 0.005175
13.35044 10.76439 2.39591 0.003097 -0.007557 -0.001912
12.16127 7.67776 8.49165 -0.002371 0.005512 0.001984
12.59958 6.39112 7.33351 0.001864 -0.012090 -0.001271
13.17237 14.31033 4.15335 0.000918 -0.002515 -0.000700
0.56211 15.53870 3.14126 0.007913 -0.011386 -0.005308
13.81398 12.17794 4.94738 0.004119 0.004659 0.004498
0.91643 1.01651 2.46100 -0.003444 -0.001442 0.005954
1.87166 3.64177 0.51224 -0.002133 -0.003813 -0.001374
3.26893 4.97705 6.03301 -0.000408 0.003455 -0.000748
2.81193 3.02168 7.30874 0.005478 -0.002834 0.001734
6.01265 6.13047 10.71465 0.007716 0.004996 -0.002056
16.24544 9.78342 0.92230 0.001111 -0.007530 0.004774
2.42528 8.18236 2.64841 0.003768 0.003258 -0.001689
2.25143 8.31501 6.69038 0.003265 0.002016 -0.002586
2.92316 11.38671 13.75074 0.006643 0.006435 -0.001553
5.82132 9.64777 11.70664 -0.000114 0.000367 -0.001488
0.60893 8.21858 14.61966 0.001999 -0.003255 0.001214
0.85809 12.59460 2.32910 -0.003169 0.002300 0.003000
5.89477 14.92450 14.29946 -0.003331 0.007600 0.003891
2.72525 14.49221 11.94346 0.009192 0.002800 -0.006096
3.10267 11.92311 16.42856 -0.010554 -0.000677 -0.006784
10.75627 6.11752 3.71477 0.000859 0.001835 0.010167
11.32376 5.52270 10.79394 0.004851 0.002197 -0.002923
8.47482 3.94232 15.09782 0.002751 -0.016513 0.002073
11.21039 11.13962 5.70394 -0.001634 0.002412 -0.001912
5.87324 8.39866 7.52754 -0.005439 -0.003274 0.002567
6.82904 5.73369 15.51515 -0.000056 0.003210 0.004286
6.43876 11.48864 9.28470 -0.002208 -0.008189 -0.006783
9.40212 11.98356 15.69796 -0.002043 0.006184 -0.006001
16.82321 1.10826 5.21942 0.001589 0.002067 0.001650
15.22247 1.45749 2.68598 -0.002528 -0.001766 0.011379
14.58583 3.37097 8.03909 0.006655 -0.002452 0.004107
12.35042 1.82997 6.58637 0.003832 -0.007803 -0.002243
11.97283 16.75182 9.34556 -0.003820 0.000443 -0.007835
15.92558 5.86672 14.53320 -0.002319 -0.002355 -0.002720
13.37140 0.94882 14.60925 0.003458 -0.002587 0.006072
13.59732 9.24731 13.08966 0.000058 0.006053 -0.001037
11.59162 11.40701 16.52072 0.000909 -0.000875 -0.010789
15.16040 15.20081 5.90731 -0.004774 0.006269 0.000554
12.41217 13.89201 2.08786 0.003402 0.005327 -0.009120
16.70206 13.59815 13.18999 -0.001855 -0.007375 -0.007283
2.37681 1.04424 1.51423 -0.005117 -0.003967 -0.002033
1.05243 3.69170 16.10306 -0.003488 0.005143 0.000926
3.53287 5.63863 4.43215 0.001518 0.003365 0.011775
3.93431 2.63231 8.58993 0.001883 0.000646 -0.002553
5.23568 4.96772 9.66233 -0.004183 -0.001509 -0.006038
16.57458 8.53596 2.09017 0.002056 0.006192 -0.005036
3.27606 9.22414 1.52944 -0.005886 -0.001295 0.001410
3.21467 8.16662 8.14161 0.001496 0.003779 0.003660
4.09062 11.95418 12.54797 -0.000516 0.008180 0.008172
7.17845 9.35919 12.73035 -0.003174 0.002906 0.002624
17.04552 9.64418 15.37812 -0.006173 0.004472 -0.002088
2.49779 12.22867 1.90527 -0.001834 -0.000186 0.002567
4.32793 15.51360 14.77439 -0.010327 0.004178 0.003518
3.59309 14.93199 10.49385 0.001909 -0.000685 0.000607
3.69739 13.39994 17.09705 0.002884 0.000791 0.002206
11.46638 5.52744 5.19393 -0.004518 0.005932 -0.003326
11.79991 5.77173 12.46632 0.004906 0.004677 -0.002503
8.90991 3.13475 16.63650 0.005176 -0.004413 -0.000649
9.62369 10.87104 6.35479 0.003996 0.002053 -0.001741
5.29440 6.99071 8.34857 0.002910 0.006213 -0.001007
7.29783 7.34188 15.10591 -0.001150 -0.007196 -0.004144
6.03345 12.84462 10.30994 -0.004870 0.005677 0.004684
8.29192 12.74005 14.62188 0.001569 -0.001745 0.005402
15.12648 0.66742 5.34160 -0.001048 -0.001846 0.003739
16.31371 2.78272 2.38419 0.000092 -0.002510 -0.001432
15.12668 2.48745 9.43398 0.001870 0.003608 -0.005655
11.59644 3.14003 7.43504 -0.003821 0.005368 -0.004916
12.11750 0.50568 10.77689 -0.000231 -0.000309 0.007960
14.36109 6.01187 13.78108 -0.000828 -0.002037 -0.000538
13.22083 16.53307 15.39889 -0.000727 0.005426 -0.000401
15.03956 9.05848 12.10864 0.000234 0.004151 -0.006505
10.81321 12.37936 0.56404 -0.002933 0.002608 0.005793
16.47878 14.57290 4.89255 0.001485 0.000631 -0.008921
13.72147 14.84908 1.49510 -0.006542 -0.001282 0.000532
0.21519 14.73284 14.32738 -0.000674 0.003229 0.005472
6.49573 4.21067 7.21251 0.002273 0.003676 0.006251
7.38541 3.25705 6.02817 0.000482 -0.001473 -0.000954
7.49713 5.01932 5.99781 -0.006445 -0.002269 0.004619
3.58200 3.16336 15.11354 0.011094 -0.001611 0.002456
2.49380 2.06173 14.22867 -0.001303 -0.011657 0.000274
3.53688 1.43415 15.52828 0.000454 -0.002609 -0.000293
3.34928 7.08806 16.31047 0.000115 0.006959 0.002437
2.51680 6.49020 14.84307 -0.001007 -0.004993 -0.005312
3.56513 5.40606 15.80095 -0.009273 -0.001229 -0.003515
5.17038 8.94946 16.21332 -0.000956 -0.002689 -0.005411
4.92579 10.69956 16.38930 0.004441 0.000908 0.001552
3.63602 9.67535 15.70713 0.001152 -0.008730 -0.000495
0.39352 16.23294 6.43391 -0.003481 0.002832 0.001287
2.07461 16.67377 6.78850 0.001028 0.005700 0.005927
1.70456 15.31075 5.70536 0.001311 -0.006155 -0.007942
6.23560 7.43093 3.57134 0.000471 -0.003271 0.001895
7.08695 6.74475 4.96534 0.000139 -0.001328 -0.005517
7.99038 7.41423 3.59719 -0.000597 -0.003208 0.000145
6.97358 9.72585 16.17543 0.002349 -0.004188 -0.006458
7.77718 10.54834 14.80662 -0.002114 -0.001181 0.001746
8.63922 10.23646 16.30693 -0.000711 -0.000002 -0.001986
7.23979 14.79575 1.25052 -0.001815 -0.004005 -0.001231
6.73039 16.50240 1.03439 -0.000018 -0.005157 0.001641
8.46118 16.11881 1.36199 -0.002199 -0.003404 0.000939
16.19169 15.93815 7.72066 0.001527 0.002499 -0.004016
15.68663 16.71050 9.21168 -0.001994 -0.005008 0.007101
14.52739 16.51749 7.88071 0.001788 0.001089 0.002911
12.24458 4.41412 2.50623 -0.000610 -0.002921 -0.006039
13.64145 5.53445 2.39252 0.003157 -0.006719 -0.000083
12.65261 5.18130 0.94945 -0.007759 -0.005747 -0.000656
16.97511 15.76689 16.83424 0.001855 -0.005134 -0.000317
15.30447 15.13879 16.89365 0.002347 -0.005325 -0.003380
15.75042 16.50555 0.68538 -0.000793 0.002985 0.006873
14.28202 2.06841 12.58494 0.003790 -0.007478 -0.004881
13.45544 3.12334 13.75640 0.001495 0.003081 0.007872
12.50444 1.94302 12.83276 0.001209 -0.005369 -0.005320
0.94073 7.54984 4.66225 0.001146 0.011790 0.001756
1.39539 6.09149 3.75192 0.002948 -0.003890 -0.006619
16.94660 6.83479 3.50299 -0.001469 -0.000996 -0.005443
14.58131 9.92371 4.15535 0.005176 0.003837 0.007211
15.37273 8.38371 4.56073 0.005030 0.000329 -0.003236
14.62043 9.35288 5.83818 -0.006828 0.008704 0.004629
11.36234 14.40752 10.28631 0.002452 0.004477 -0.001043
10.39729 12.94617 10.12949 0.000594 0.000148 -0.009321
10.44995 13.78671 11.67286 0.003196 0.011320 0.001742
15.69977 13.92624 2.29828 0.001546 -0.000128 0.004785
16.04714 12.31821 2.96745 -0.000114 0.006128 0.002512
14.59686 12.56076 1.98710 -0.004606 -0.001518 0.001599
13.41611 14.44508 12.75241 -0.005077 -0.005944 0.005303
13.03250 16.15776 13.00235 0.004022 0.003486 0.000644
11.80016 15.06240 12.38192 -0.000543 -0.005995 -0.000062
3.47489 11.67396 6.32897 0.001814 0.003295 0.001910
5.24681 11.62203 6.14484 0.002061 0.006033 0.001931
4.50624 11.47259 7.75991 -0.000734 -0.003389 -0.006320
9.17546 8.08322 9.43954 -0.004065 0.002544 -0.004551
8.09400 9.21705 8.60034 -0.001398 -0.010322 0.006537
7.49521 8.24702 9.96814 -0.001266 0.002140 -0.007246
13.36110 16.45065 4.08000 0.003353 0.001123 -0.008749
14.23742 17.03316 2.65318 0.002499 -0.008306 -0.003740
12.98363 0.90979 3.37736 -0.004987 -0.007232 -0.001392
13.68568 3.96270 6.21177 0.006895 0.005149 0.000808
13.68260 4.77092 4.64394 -0.001674 -0.000776 0.003121
12.90165 3.17988 4.81572 -0.006192 -0.003033 -0.006765
15.82514 6.70189 7.03733 -0.006313 -0.006689 -0.006220
11.00979 6.35119 8.17086 -0.003312 -0.002894 -0.001248
0.67796 9.24625 8.96957 0.000371 -0.007904 0.001409
16.12071 11.89147 11.13916 0.004691 0.001812 0.003024
10.12556 9.21053 13.43302 0.000650 -0.020317 -0.001425
9.12973 6.47877 16.43290 0.002913 0.001385 0.003160
15.03140 6.92260 0.65492 -0.011196 0.005777 0.009861
10.67144 7.75179 15.45355 -0.004845 0.004410 0.002053
12.04846 7.12526 14.49583 0.005080 -0.004574 0.008312
10.89381 5.98829 15.22714 0.001362 -0.004179 0.001043
-----------------------------------------------------------------------------------
total drift: 0.080032 -0.021445 0.063741
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3948826058 eV
energy without entropy= -2279.4189171004 energy(sigma->0) = -2279.40289410
d Force = 0.8490300E-04[ 0.642E-04, 0.106E-03] d Energy = 0.9161110E-04-0.671E-05
d Force =-0.2942464E+00[-0.294E+00,-0.294E+00] d Ewald =-0.2942462E+00-0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.7730533E-04 (-0.3325348E-02)
number of electron 1204.0000364 magnetization
augmentation part 54.0310123 magnetization
free energy = -0.227939480837E+04 energy without entropy= -0.227941893550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6080313E-04 (-0.8037141E-04)
number of electron 1204.0000364 magnetization
augmentation part 54.0309918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9546
0.9546
free energy = -0.227939486917E+04 energy without entropy= -0.227941899714E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1010844E-04 (-0.2124532E-05)
number of electron 1204.0000364 magnetization
augmentation part 54.0310196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
1.0182 2.0090
free energy = -0.227939485907E+04 energy without entropy= -0.227941901108E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4356611E-05 (-0.2603871E-05)
number of electron 1204.0000364 magnetization
augmentation part 54.0310196 magnetization
free energy = -0.227939485471E+04 energy without entropy= -0.227941904498E+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 -89.4955 2 -89.9790 3 -90.3024 4 -88.6657 5 -89.6379
6 -88.8972 7 -90.0162 8 -89.2678 9 -89.2555 10 -88.8320
11 -89.0628 12 -88.8660 13 -89.4030 14 -88.7343 15 -88.5793
16 -89.8741 17 -89.9094 18 -90.1433 19 -91.0104 20 -89.6128
21 -88.6434 22 -89.4787 23 -89.0019 24 -88.1930 25 -90.1263
26 -89.0484 27 -89.2902 28 -90.0611 29 -89.1030 30 -89.1712
31 -87.6666 32 -89.1533 33 -89.3309 34 -89.1764 35 -90.0142
36 -88.8415 37 -88.5383 38 -89.2818 39 -87.9519 40 -90.6552
41 -91.3691 42 -90.9551 43 -90.1148 44 -88.9756 45 -89.8619
46 -89.1903 47 -90.1171 48 -88.5475 49 -90.4969 50 -89.1455
51 -88.8830 52 -89.3198 53 -88.5653 54 -89.3749 55 -89.4696
56 -89.2738 57 -89.2365 58 -88.9830 59 -89.0431 60 -89.3907
61 -89.4672 62 -89.4785 63 -89.7250 64 -89.7836 65 -88.0766
66 -90.4223 67 -90.2058 68 -89.2986 69 -89.8199 70 -54.0389
71 -54.2585 72 -52.8443 73 -53.4234 74 -52.8613 75 -53.3306
76 -53.0847 77 -53.0664 78 -54.7520 79 -52.7247 80 -52.9567
81 -53.3644 82 -53.2277 83 -52.8858 84 -52.8381 85 -53.0904
86 -53.2050 87 -52.2512 88 -52.4825 89 -53.6686 90 -53.0869
91 -52.8135 92 -53.3690 93 -51.8595 94 -53.3739 95 -54.2053
96 -52.8656 97 -53.4179 98 -53.0977 99 -53.3716 100 -53.2703
101 -54.3869 102 -53.1355 103 -53.0803 104 -53.1447 105 -53.3768
106 -53.3343 107 -52.5674 108 -52.8778 109 -52.7198 110 -52.5249
111 -53.1308 112 -52.4202 113 -51.5729 114 -54.5260 115 -52.8288
116 -53.7393 117 -53.1721 118 -52.6508 119 -53.3500 120 -52.8746
121 -52.7826 122 -53.1589 123 -52.6467 124 -53.1201 125 -52.6352
126 -53.6059 127 -53.3868 128 -54.0731 129 -75.3015 130 -75.0414
131 -75.3010 132 -75.4250 133 -75.0651 134 -75.3803 135 -74.9241
136 -75.2358 137 -75.7018 138 -76.5110 139 -75.1832 140 -74.9447
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161 -74.3826 162 -75.1648 163 -71.5388 164 -74.4248 165 -74.9893
166 -74.9948 167 -75.3359 168 -74.8526 169 -75.4021 170 -75.0248
171 -75.2496 172 -74.8938 173 -75.2459 174 -74.9220 175 -75.1468
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181 -76.1061 182 -77.2553 183 -75.6439 184 -75.5324 185 -75.1751
186 -75.4060 187 -75.0860 188 -75.3818 189 -74.1672 190 -75.8359
191 -76.5004 192 -75.7189 193 -74.8933 194 -75.5011 195 -75.0296
196 -75.4022 197 -75.4742 198 -75.4192 199 -75.5035 200 -75.3642
201 -75.2717 202 -75.1228 203 -75.4796 204 -75.4082 205 -75.4281
206 -75.3612 207 -75.1787 208 -75.6289 209 -75.5899 210 -75.3798
211 -75.4238 212 -75.5150 213 -75.3684 214 -75.3304 215 -75.5314
216 -75.1574 217 -36.7773 218 -35.8212 219 -35.1573 220 -36.9811
221 -35.7625 222 -37.0713 223 -35.1590 224 -35.0559 225 -35.4551
226 -34.9146 227 -33.9482 228 -35.2902 229 -37.6354 230 -35.2366
231 -35.4336 232 -35.4157 233 -36.6510 234 -36.6421 235 -35.6102
236 -36.0090 237 -35.4158 238 -37.6631 239 -37.9917 240 -36.9257
241 -37.1762 242 -36.7200 243 -37.0842 244 -37.0205 245 -37.0301
246 -36.5742 247 -36.8006 248 -37.2244 249 -37.0885 250 -36.5641
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261 -37.3426 262 -38.0771 263 -36.8610 264 -37.2460 265 -36.9837
266 -37.1076 267 -37.1557 268 -37.0121 269 -36.8445 270 -37.2124
271 -37.2965 272 -36.9528 273 -37.7390 274 -37.9473 275 -36.9710
276 -37.1872 277 -36.8331 278 -37.2287 279 -36.9582 280 -37.0526
281 -36.4962 282 -36.6075 283 -37.2395 284 -37.0853 285 -36.7402
286 -36.8103 287 -36.8252 288 -37.1103 289 -36.1665 290 -36.6216
291 -36.8744 292 -37.0008 293 -36.3658 294 -37.0662 295 -36.0929
296 -37.4018 297 -38.2349 298 -36.9063 299 -37.1143 300 -36.9240
301 -37.1192 302 -37.2695 303 -37.0151 304 -37.0008 305 -37.1731
306 -37.4086 307 -37.1651 308 -36.5687 309 -36.5469 310 -36.6604
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321 -36.9621 322 -37.1397 323 -36.3412 324 -36.4469 325 -36.4154
326 -35.5338 327 -35.5173 328 -35.5065 329 -37.6849 330 -38.0632
331 -38.0261 332 -36.8505 333 -36.7114 334 -36.8288 335 -37.5672
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366 -37.6013 367 -37.5282 368 -37.1361 369 -37.2048 370 -37.3189
371 -39.1996 372 -36.7054 373 -37.0056 374 -39.7452 375 -39.5653
376 -38.9598 377 -39.7359 378 -36.3396 379 -36.5003 380 -36.2122
E-fermi : 0.7829 XC(G=0): -7.1986 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5171.61590 -8315.59613 -4967.67409 651.36507 -1769.83717 948.91285
Hartree 13036.40719 10472.89014 12498.42885 417.30840 -1781.04252 457.35242
E(xc) -4966.90198 -4968.56771 -4965.63281 1.46884 0.66803 1.38786
Local -22818.19742-17156.10960-22404.61531 -1034.63020 3604.74129 -1331.23497
n-local -577.62044 -581.19729 -541.82915 -12.35379 -3.23515 6.75651
augment 254.67380 256.67577 245.83253 0.61462 -2.52890 -5.08976
Kinetic 19037.66474 19121.54659 18898.49277 -20.59725 -43.76997 -105.23112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.9531238 -160.7213459 -227.3603269 3.1756750 4.9956201 -27.1462153
in kB -62.2405060 -51.0498516 -72.2163623 1.0086883 1.5867566 -8.6224406
external PRESSURE = -61.8355733 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774
0.000000000 0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402
length of vectors
17.150000000 17.150053594 17.150053594 0.058309038 0.058309585 0.058309585
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.182E+02 0.154E+02 0.268E+02 -.259E-12 0.134E-11 -.442E-12 0.183E+02 -.154E+02 -.267E+02 0.775E-02 0.123E-03 0.532E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68324 1.52249 17.07072 -0.004811 0.001693 -0.004821
4.50985 1.48847 6.59679 -0.001187 -0.001167 -0.006466
16.87434 4.72190 0.69952 -0.004759 0.006029 0.001157
5.33496 4.13676 5.06831 0.004560 -0.009928 0.000778
1.69873 1.83867 9.01022 0.000643 -0.012261 -0.008124
4.82150 1.82796 13.46300 -0.001460 -0.012458 0.000068
1.63943 4.68991 10.62489 -0.010812 -0.002022 -0.013503
4.62601 4.64855 12.00554 0.002416 -0.010328 -0.003731
0.30424 7.92728 17.02856 0.003255 0.001584 -0.003607
4.34581 7.14285 6.17040 0.000890 -0.004789 -0.000981
1.16250 10.23772 2.25608 0.004385 -0.002455 0.003136
4.20807 9.49788 3.78287 0.007676 0.004620 -0.007154
1.47744 6.46426 7.95214 0.008105 -0.010459 0.000471
4.95539 6.87243 14.44111 -0.004630 0.010998 -0.000404
5.08482 10.01572 13.88444 -0.001931 -0.012213 0.003701
1.38321 13.25418 0.08327 -0.002415 -0.004185 0.001421
4.49166 13.79448 7.09124 -0.001174 0.007784 0.003542
1.69054 15.88575 2.23430 -0.001699 -0.000824 0.000921
4.13533 15.99938 4.69109 -0.000398 -0.002731 -0.000363
1.47524 14.61069 8.01803 0.000873 0.010907 -0.012818
4.43300 13.06179 14.81947 -0.001184 -0.005175 0.005472
1.60804 16.20694 10.76400 0.003122 0.009160 0.005582
4.64661 15.89819 12.41465 -0.001114 -0.002455 0.008813
6.90795 2.14148 15.70089 0.000571 -0.002840 -0.000905
9.98317 1.60881 6.54665 0.006747 0.001086 -0.003166
7.05983 5.24101 2.96034 -0.000439 -0.001919 -0.008643
9.74709 4.07143 4.29100 -0.000984 0.007422 0.001363
7.27024 1.47808 8.43621 -0.001561 -0.018156 -0.005855
9.87988 2.07157 14.62497 0.010474 -0.005268 -0.011680
7.52097 4.35763 10.00786 0.001056 -0.005763 -0.007503
9.80674 4.40356 12.44641 0.040664 -0.065029 -0.077763
7.22406 7.00234 0.34562 -0.001232 0.010980 0.002896
9.98471 7.35992 5.67740 0.005558 0.001755 0.002519
6.98708 9.88736 2.03951 0.004026 0.031763 -0.022417
9.73903 10.18059 3.91098 -0.000189 0.008653 -0.003749
7.64959 6.87496 7.91895 -0.007108 -0.006924 -0.010239
7.64276 11.20334 11.34590 -0.003246 -0.004703 0.003932
10.26987 11.40575 12.89654 0.004674 -0.012268 0.027216
7.18643 12.22845 16.63996 0.015256 0.016210 -0.004103
10.24659 13.26289 6.62466 -0.000834 -0.003462 -0.000895
7.11941 15.97575 3.37385 -0.003356 0.016805 -0.015864
9.99215 15.99906 4.74012 -0.001717 -0.000833 -0.004705
7.47206 13.66824 8.65324 -0.001964 -0.003922 -0.005510
10.23170 13.82235 14.80733 -0.002943 0.003075 0.021891
7.35925 16.16348 10.64577 -0.013348 0.005616 0.004401
9.58682 16.53922 13.05507 0.006903 -0.037217 0.015340
12.34291 1.19531 16.72031 -0.003323 0.003146 0.001231
15.96917 1.33472 7.53388 -0.000662 -0.005227 0.000827
14.06902 3.25582 1.49660 0.002294 -0.007077 -0.004930
15.38446 3.00520 4.66270 0.004110 0.000813 0.001404
12.91652 1.82277 8.96905 -0.002198 -0.012307 -0.010913
15.46052 0.19012 15.57389 -0.005139 -0.008733 0.002687
13.02839 3.89457 11.44117 -0.006594 -0.014405 -0.003271
15.90074 5.04720 12.27997 0.001816 0.002769 0.006593
13.26433 8.06569 16.98677 0.003123 0.013532 0.011520
16.99747 5.53136 5.59574 0.004250 -0.000208 -0.020305
12.13650 10.55611 1.56421 -0.000956 0.005677 0.005519
16.79853 10.32189 5.19135 -0.000075 0.005480 0.002694
15.29541 8.20501 14.41496 0.006930 -0.001762 -0.003461
12.36198 12.16965 11.13053 -0.006209 0.005050 0.004121
14.93002 11.30326 12.97157 -0.002814 0.007294 0.002619
12.62992 13.61628 16.86449 -0.016708 0.008715 -0.016981
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11.36228 14.40755 10.28623 0.005920 0.013297 -0.005831
10.39727 12.94637 10.12942 0.001717 0.000563 -0.008851
10.45000 13.78678 11.67283 0.004976 0.011471 -0.000882
15.69979 13.92626 2.29816 0.002880 0.002469 0.004484
16.04710 12.31830 2.96762 0.000177 0.006255 0.001908
14.59669 12.56085 1.98720 0.000294 0.001130 0.006373
13.41593 14.44497 12.75269 -0.001212 -0.011457 0.007355
13.03258 16.15770 13.00214 0.003328 0.000664 -0.000619
11.80018 15.06231 12.38193 -0.001891 -0.006388 0.000532
3.47488 11.67412 6.32901 0.004480 0.003780 0.003112
5.24691 11.62229 6.14488 -0.001257 0.006940 0.004368
4.50623 11.47221 7.75988 -0.000494 -0.003626 -0.003508
9.17547 8.08318 9.43955 -0.008226 0.003149 -0.006596
8.09398 9.21705 8.60031 -0.001615 -0.008628 0.005704
7.49512 8.24689 9.96812 0.001220 0.002376 -0.011501
13.36119 16.45056 4.07991 0.003903 -0.001465 -0.004541
14.23750 17.03313 2.65305 0.000068 -0.009107 -0.002423
12.98350 0.90972 3.37714 -0.003032 -0.014870 -0.002512
13.68585 3.96254 6.21174 0.006436 0.005935 -0.002298
13.68252 4.77090 4.64388 -0.002192 0.004906 0.000807
12.90148 3.17988 4.81573 -0.002827 -0.000751 -0.006130
15.82519 6.70187 7.03742 -0.009329 -0.012958 -0.015339
11.00991 6.35114 8.17098 -0.008794 -0.007303 0.000999
0.67803 9.24613 8.96936 -0.001257 -0.010067 0.002622
16.12082 11.89156 11.13910 0.005643 -0.000963 0.011272
10.12560 9.21068 13.43324 0.000346 -0.048130 -0.015269
9.12965 6.47886 16.43310 0.006408 -0.003905 -0.005300
15.03148 6.92247 0.65495 -0.018638 0.011240 0.013282
10.67133 7.75187 15.45338 -0.003723 0.003006 0.002326
12.04847 7.12534 14.49602 0.007351 -0.004704 0.004933
10.89392 5.98828 15.22745 0.001151 -0.004403 -0.000140
-----------------------------------------------------------------------------------
total drift: 0.081333 -0.017146 0.067644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3948547091 eV
energy without entropy= -2279.4190449819 energy(sigma->0) = -2279.40291813
d Force =-0.2559122E-04[-0.180E-03, 0.128E-03] d Energy =-0.2789663E-04 0.231E-05
d Force =-0.5891580E+00[-0.590E+00,-0.589E+00] d Ewald =-0.5891578E+00-0.220E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2820100E-04 (-0.1139898E-02)
number of electron 1204.0000363 magnetization
augmentation part 54.0309773 magnetization
free energy = -0.227939488727E+04 energy without entropy= -0.227941903888E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2131547E-04 (-0.2803962E-04)
number of electron 1204.0000363 magnetization
augmentation part 54.0310109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
0.8977
free energy = -0.227939490858E+04 energy without entropy= -0.227941906929E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.3861336E-05 (-0.6870670E-06)
number of electron 1204.0000363 magnetization
augmentation part 54.0310109 magnetization
free energy = -0.227939490472E+04 energy without entropy= -0.227941905935E+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 -89.4952 2 -89.9796 3 -90.3023 4 -88.6657 5 -89.6381
6 -88.8975 7 -90.0161 8 -89.2671 9 -89.2555 10 -88.8320
11 -89.0628 12 -88.8661 13 -89.4030 14 -88.7342 15 -88.5795
16 -89.8738 17 -89.9094 18 -90.1436 19 -91.0104 20 -89.6123
21 -88.6432 22 -89.4786 23 -89.0021 24 -88.1932 25 -90.1267
26 -89.0485 27 -89.2902 28 -90.0609 29 -89.1035 30 -89.1713
31 -87.6671 32 -89.1532 33 -89.3308 34 -89.1766 35 -90.0140
36 -88.8417 37 -88.5379 38 -89.2809 39 -87.9523 40 -90.6552
41 -91.3693 42 -90.9549 43 -90.1145 44 -88.9763 45 -89.8617
46 -89.1900 47 -90.1177 48 -88.5478 49 -90.4970 50 -89.1456
51 -88.8833 52 -89.3195 53 -88.5647 54 -89.3751 55 -89.4698
56 -89.2739 57 -89.2365 58 -88.9829 59 -89.0430 60 -89.3905
61 -89.4670 62 -89.4785 63 -89.7252 64 -89.7838 65 -88.0767
66 -90.4220 67 -90.2059 68 -89.2986 69 -89.8200 70 -54.0391
71 -54.2584 72 -52.8441 73 -53.4237 74 -52.8610 75 -53.3304
76 -53.0849 77 -53.0661 78 -54.7520 79 -52.7245 80 -52.9569
81 -53.3644 82 -53.2277 83 -52.8860 84 -52.8380 85 -53.0901
86 -53.2049 87 -52.2509 88 -52.4827 89 -53.6684 90 -53.0867
91 -52.8131 92 -53.3690 93 -51.8596 94 -53.3741 95 -54.2054
96 -52.8658 97 -53.4184 98 -53.0979 99 -53.3715 100 -53.2706
101 -54.3869 102 -53.1355 103 -53.0805 104 -53.1449 105 -53.3767
106 -53.3346 107 -52.5672 108 -52.8781 109 -52.7199 110 -52.5252
111 -53.1311 112 -52.4201 113 -51.5728 114 -54.5260 115 -52.8289
116 -53.7392 117 -53.1723 118 -52.6510 119 -53.3500 120 -52.8746
121 -52.7824 122 -53.1588 123 -52.6469 124 -53.1198 125 -52.6349
126 -53.6058 127 -53.3867 128 -54.0731 129 -75.3022 130 -75.0411
131 -75.3015 132 -75.4253 133 -75.0647 134 -75.3801 135 -74.9236
136 -75.2353 137 -75.7017 138 -76.5107 139 -75.1830 140 -74.9449
141 -75.5660 142 -75.5535 143 -74.6189 144 -75.6809 145 -75.9693
146 -75.6484 147 -75.9742 148 -77.2773 149 -76.0874 150 -75.5386
151 -75.5296 152 -75.3354 153 -75.1259 154 -75.2094 155 -75.5431
156 -75.5432 157 -75.2862 158 -75.6341 159 -75.5728 160 -75.4254
161 -74.3827 162 -75.1644 163 -71.5368 164 -74.4251 165 -74.9896
166 -74.9947 167 -75.3354 168 -74.8527 169 -75.4021 170 -75.0246
171 -75.2495 172 -74.8941 173 -75.2471 174 -74.9218 175 -75.1456
176 -75.1272 177 -74.6821 178 -73.5449 179 -76.0609 180 -76.0090
181 -76.1061 182 -77.2551 183 -75.6437 184 -75.5324 185 -75.1760
186 -75.4053 187 -75.0860 188 -75.3812 189 -74.1675 190 -75.8362
191 -76.5011 192 -75.7193 193 -74.8934 194 -75.5010 195 -75.0291
196 -75.4029 197 -75.4741 198 -75.4194 199 -75.5038 200 -75.3641
201 -75.2713 202 -75.1226 203 -75.4795 204 -75.4078 205 -75.4282
206 -75.3609 207 -75.1790 208 -75.6288 209 -75.5895 210 -75.3797
211 -75.4239 212 -75.5150 213 -75.3685 214 -75.3305 215 -75.5313
216 -75.1585 217 -36.7772 218 -35.8209 219 -35.1567 220 -36.9809
221 -35.7625 222 -37.0727 223 -35.1593 224 -35.0561 225 -35.4552
226 -34.9140 227 -33.9481 228 -35.2895 229 -37.6353 230 -35.2368
231 -35.4333 232 -35.4161 233 -36.6525 234 -36.6423 235 -35.6104
236 -36.0096 237 -35.4157 238 -37.6631 239 -37.9922 240 -36.9259
241 -37.1760 242 -36.7200 243 -37.0849 244 -37.0209 245 -37.0296
246 -36.5746 247 -36.8005 248 -37.2245 249 -37.0880 250 -36.5634
251 -36.8883 252 -36.9097 253 -37.0869 254 -36.1909 255 -36.1325
256 -36.8608 257 -37.0012 258 -36.4607 259 -37.1373 260 -36.0604
261 -37.3424 262 -38.0775 263 -36.8604 264 -37.2459 265 -36.9831
266 -37.1082 267 -37.1556 268 -37.0118 269 -36.8436 270 -37.2134
271 -37.2965 272 -36.9526 273 -37.7387 274 -37.9472 275 -36.9715
276 -37.1875 277 -36.8329 278 -37.2293 279 -36.9584 280 -37.0535
281 -36.4959 282 -36.6073 283 -37.2393 284 -37.0846 285 -36.7393
286 -36.8106 287 -36.8249 288 -37.1111 289 -36.1679 290 -36.6225
291 -36.8746 292 -37.0011 293 -36.3658 294 -37.0654 295 -36.0924
296 -37.4018 297 -38.2349 298 -36.9065 299 -37.1142 300 -36.9234
301 -37.1198 302 -37.2700 303 -37.0152 304 -36.9997 305 -37.1726
306 -37.4092 307 -37.1645 308 -36.5688 309 -36.5474 310 -36.6601
311 -36.7755 312 -36.7188 313 -36.8000 314 -36.5940 315 -36.6123
316 -36.6564 317 -36.3200 318 -36.1843 319 -36.5037 320 -37.0572
321 -36.9619 322 -37.1399 323 -36.3414 324 -36.4470 325 -36.4155
326 -35.5340 327 -35.5175 328 -35.5062 329 -37.6847 330 -38.0631
331 -38.0267 332 -36.8514 333 -36.7109 334 -36.8285 335 -37.5672
336 -37.4381 337 -37.1817 338 -37.1283 339 -37.1227 340 -37.2935
341 -36.4974 342 -36.5831 343 -36.4568 344 -37.1632 345 -37.2148
346 -37.2474 347 -36.6561 348 -36.6758 349 -36.6323 350 -36.6865
351 -36.5927 352 -36.5377 353 -37.0037 354 -36.9466 355 -36.9192
356 -36.5319 357 -36.6306 358 -36.4857 359 -36.8458 360 -36.8640
361 -37.0023 362 -36.4320 363 -36.5242 364 -36.5053 365 -37.3989
366 -37.6016 367 -37.5296 368 -37.1365 369 -37.2034 370 -37.3193
371 -39.2013 372 -36.7039 373 -37.0064 374 -39.7467 375 -39.5607
376 -38.9583 377 -39.7376 378 -36.3400 379 -36.4998 380 -36.2121
E-fermi : 0.7851 XC(G=0): -7.1986 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6474 2.00000
2 -21.2105 2.00000
3 -20.6596 2.00000
4 -20.5195 2.00000
5 -20.5062 2.00000
6 -20.4032 2.00000
7 -20.3377 2.00000
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9 -20.2451 2.00000
10 -20.2162 2.00000
11 -20.1903 2.00000
12 -20.1597 2.00000
13 -20.1417 2.00000
14 -20.1071 2.00000
15 -20.1051 2.00000
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17 -20.0208 2.00000
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19 -19.8759 2.00000
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22 -19.7769 2.00000
23 -19.7404 2.00000
24 -19.7250 2.00000
25 -19.6978 2.00000
26 -19.6719 2.00000
27 -19.6667 2.00000
28 -19.6409 2.00000
29 -19.6220 2.00000
30 -19.6187 2.00000
31 -19.5868 2.00000
32 -19.5629 2.00000
33 -19.5181 2.00000
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35 -19.4692 2.00000
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37 -19.4203 2.00000
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42 -19.3016 2.00000
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47 -19.1947 2.00000
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50 -19.1472 2.00000
51 -19.1384 2.00000
52 -19.1227 2.00000
53 -19.1120 2.00000
54 -19.0894 2.00000
55 -19.0657 2.00000
56 -19.0501 2.00000
57 -19.0337 2.00000
58 -19.0209 2.00000
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93 -12.9547 2.00000
94 -12.8503 2.00000
95 -12.7721 2.00000
96 -12.7397 2.00000
97 -12.7336 2.00000
98 -12.6772 2.00000
99 -12.6262 2.00000
100 -12.5664 2.00000
101 -12.5290 2.00000
102 -12.4890 2.00000
103 -12.4669 2.00000
104 -12.4260 2.00000
105 -12.4040 2.00000
106 -12.3751 2.00000
107 -12.3424 2.00000
108 -12.3164 2.00000
109 -12.2927 2.00000
110 -12.2741 2.00000
111 -12.2310 2.00000
112 -12.2243 2.00000
113 -12.1982 2.00000
114 -12.1470 2.00000
115 -12.1420 2.00000
116 -12.1109 2.00000
117 -12.1044 2.00000
118 -12.0677 2.00000
119 -12.0502 2.00000
120 -11.9985 2.00000
121 -11.9835 2.00000
122 -11.9454 2.00000
123 -11.9207 2.00000
124 -11.9130 2.00000
125 -11.8865 2.00000
126 -11.8675 2.00000
127 -11.8454 2.00000
128 -11.8329 2.00000
129 -11.8294 2.00000
130 -11.7753 2.00000
131 -11.7560 2.00000
132 -11.7301 2.00000
133 -11.7170 2.00000
134 -11.6826 2.00000
135 -11.6185 2.00000
136 -11.6037 2.00000
137 -11.5955 2.00000
138 -11.5808 2.00000
139 -11.5209 2.00000
140 -11.5121 2.00000
141 -11.4605 2.00000
142 -11.4118 2.00000
143 -11.3946 2.00000
144 -11.3234 2.00000
145 -11.1631 2.00000
146 -11.0529 2.00000
147 -11.0447 2.00000
148 -10.6319 2.00000
149 -10.4755 2.00000
150 -10.3777 2.00000
151 -10.1430 2.00000
152 -10.0940 2.00000
153 -10.0607 2.00000
154 -9.8812 2.00000
155 -9.8314 2.00000
156 -9.8163 2.00000
157 -9.7764 2.00000
158 -9.6484 2.00000
159 -9.5943 2.00000
160 -9.4829 2.00000
161 -9.4751 2.00000
162 -9.3993 2.00000
163 -9.3778 2.00000
164 -9.3311 2.00000
165 -9.3042 2.00000
166 -9.1993 2.00000
167 -9.1803 2.00000
168 -9.1620 2.00000
169 -9.0746 2.00000
170 -8.9844 2.00000
171 -8.9676 2.00000
172 -8.9210 2.00000
173 -8.8807 2.00000
174 -8.8352 2.00000
175 -8.8012 2.00000
176 -8.7306 2.00000
177 -8.6953 2.00000
178 -8.6476 2.00000
179 -8.5855 2.00000
180 -8.4481 2.00000
181 -8.4025 2.00000
182 -8.3270 2.00000
183 -8.2736 2.00000
184 -8.2169 2.00000
185 -8.1830 2.00000
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187 -8.0967 2.00000
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190 -7.9781 2.00000
191 -7.9552 2.00000
192 -7.9134 2.00000
193 -7.8374 2.00000
194 -7.7788 2.00000
195 -7.7338 2.00000
196 -7.6992 2.00000
197 -7.6598 2.00000
198 -7.6278 2.00000
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200 -7.5675 2.00000
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203 -7.4785 2.00000
204 -7.4326 2.00000
205 -7.4086 2.00000
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210 -7.2418 2.00000
211 -7.2022 2.00000
212 -7.1812 2.00000
213 -7.1364 2.00000
214 -7.1220 2.00000
215 -7.0852 2.00000
216 -7.0473 2.00000
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218 -6.9848 2.00000
219 -6.9595 2.00000
220 -6.9250 2.00000
221 -6.8855 2.00000
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225 -6.7051 2.00000
226 -6.6915 2.00000
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235 -6.3984 2.00000
236 -6.3545 2.00000
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238 -6.2915 2.00000
239 -6.2202 2.00000
240 -6.1705 2.00000
241 -6.1551 2.00000
242 -6.1214 2.00000
243 -6.0935 2.00000
244 -6.0703 2.00000
245 -6.0447 2.00000
246 -6.0326 2.00000
247 -6.0103 2.00000
248 -5.9985 2.00000
249 -5.9564 2.00000
250 -5.9065 2.00000
251 -5.8837 2.00000
252 -5.8504 2.00000
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254 -5.7815 2.00000
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256 -5.7535 2.00000
257 -5.7393 2.00000
258 -5.7311 2.00000
259 -5.7128 2.00000
260 -5.7074 2.00000
261 -5.6888 2.00000
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263 -5.6391 2.00000
264 -5.6221 2.00000
265 -5.6025 2.00000
266 -5.5781 2.00000
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268 -5.5420 2.00000
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274 -5.4461 2.00000
275 -5.4351 2.00000
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279 -5.3815 2.00000
280 -5.3557 2.00000
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282 -5.3155 2.00000
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290 -5.2160 2.00000
291 -5.2016 2.00000
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300 -5.0865 2.00000
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305 -5.0280 2.00000
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307 -4.9984 2.00000
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310 -4.9567 2.00000
311 -4.9471 2.00000
312 -4.9278 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5172.17222 -8315.42864 -4967.62891 651.36042 -1769.72563 949.03673
Hartree 13035.93380 10473.01560 12498.43211 417.24810 -1780.65610 457.34647
E(xc) -4966.89994 -4968.56654 -4965.63139 1.46824 0.67302 1.38734
Local -22817.16951-17156.39978-22404.66092 -1034.55857 3604.25319 -1331.33442
n-local -577.63854 -581.19094 -541.83466 -12.34841 -3.27496 6.76916
augment 254.67511 256.67591 245.83301 0.61514 -2.52766 -5.09097
Kinetic 19037.66382 19121.53127 18898.48570 -20.59180 -43.90284 -105.24269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.9706047 -160.7262361 -227.3681749 3.1931190 4.8390111 -27.1283882
in kB -62.2460585 -51.0514049 -72.2188551 1.0142290 1.5370130 -8.6167782
external PRESSURE = -61.8387728 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.182E+02 0.153E+02 0.267E+02 -.583E-12 0.177E-11 0.590E-12 0.183E+02 -.153E+02 -.266E+02 -.202E-01 0.829E-02 -.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68327 1.52247 17.07079 -0.004053 0.001402 -0.005149
4.50985 1.48848 6.59677 -0.000446 -0.002226 -0.005539
16.87436 4.72189 0.69950 -0.004782 0.006149 0.001314
5.33495 4.13669 5.06829 0.005617 -0.006567 -0.000629
1.69874 1.83856 9.01021 0.000741 -0.008149 -0.006395
4.82148 1.82801 13.46298 -0.000889 -0.011213 -0.000124
1.63941 4.68997 10.62481 -0.008828 -0.003434 -0.009710
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6.03344 12.84460 10.30993 -0.006450 0.006597 0.005604
8.29193 12.74011 14.62191 0.001308 -0.002340 0.005033
15.12648 0.66744 5.34168 -0.001143 -0.002128 0.003493
16.31368 2.78271 2.38418 0.000322 -0.002681 -0.001360
15.12674 2.48742 9.43394 0.001449 0.003634 -0.006425
11.59635 3.14003 7.43486 -0.003448 0.006230 -0.004489
12.11752 0.50555 10.77692 -0.001139 0.000490 0.009090
14.36107 6.01187 13.78108 0.000526 -0.001648 -0.000720
13.22083 16.53315 15.39899 -0.000516 0.006466 -0.000520
15.03955 9.05863 12.10860 0.000139 0.003898 -0.006136
10.81323 12.37931 0.56406 -0.005238 0.003938 0.006274
16.47876 14.57296 4.89246 0.002953 0.000898 -0.009760
13.72147 14.84907 1.49510 -0.008255 -0.001490 0.000287
0.21515 14.73280 14.32739 0.001184 0.003896 0.006388
6.49575 4.21062 7.21258 0.002296 0.003953 0.005431
7.38543 3.25702 6.02823 -0.000309 -0.000141 -0.001105
7.49708 5.01930 5.99780 -0.005717 -0.001658 0.004751
3.58211 3.16331 15.11346 0.010744 -0.004116 0.001904
2.49380 2.06170 14.22870 -0.000782 -0.011896 0.000552
3.53687 1.43413 15.52829 0.000673 -0.005478 0.003031
3.34929 7.08809 16.31045 0.000381 0.004883 -0.000412
2.51682 6.49022 14.84304 -0.002486 -0.005201 -0.006257
3.56503 5.40607 15.80101 -0.009092 -0.004141 -0.002755
5.17037 8.94943 16.21336 0.000403 -0.005221 -0.004470
4.92585 10.69957 16.38924 0.003767 -0.002331 -0.000524
3.63606 9.67530 15.70714 0.000016 -0.009036 -0.000602
0.39356 16.23297 6.43388 -0.005973 0.003756 0.000917
2.07460 16.67379 6.78846 0.001663 0.006538 0.006317
1.70456 15.31079 5.70538 0.001410 -0.006501 -0.008385
6.23558 7.43090 3.57130 0.001100 -0.003566 0.002360
7.08695 6.74465 4.96531 0.000157 -0.000877 -0.006126
7.99039 7.41422 3.59714 -0.001144 -0.003546 0.000512
6.97357 9.72580 16.17547 0.003241 -0.003196 -0.007224
7.77717 10.54843 14.80661 -0.002149 -0.001843 0.003130
8.63925 10.23643 16.30696 -0.000946 0.000046 -0.002356
7.23979 14.79573 1.25057 -0.002006 -0.004729 -0.001600
6.73039 16.50239 1.03437 -0.000333 -0.005192 0.001576
8.46120 16.11881 1.36197 -0.003929 -0.003965 0.001322
16.19173 15.93818 7.72067 0.000301 0.003957 -0.003536
15.68661 16.71035 9.21173 -0.001839 -0.004587 0.008524
14.52742 16.51751 7.88075 0.000853 0.000816 0.002606
12.24456 4.41405 2.50622 -0.000251 -0.002797 -0.006483
13.64153 5.53437 2.39248 0.000544 -0.009943 -0.002254
12.65255 5.18133 0.94943 -0.008368 -0.005515 -0.001830
16.97508 15.76685 16.83428 0.004065 -0.005742 -0.000475
15.30451 15.13876 16.89368 0.001409 -0.006641 -0.003527
15.75043 16.50546 0.68539 -0.000972 0.003696 0.007765
14.28198 2.06840 12.58497 0.006687 -0.009384 -0.005592
13.45545 3.12328 13.75640 0.001485 0.002789 0.007316
12.50449 1.94298 12.83280 -0.000925 -0.007140 -0.005524
0.94074 7.54989 4.66219 0.000819 0.011198 0.001430
1.39542 6.09152 3.75191 0.002567 -0.003889 -0.006581
16.94663 6.83483 3.50297 -0.003252 -0.000594 -0.007258
14.58138 9.92378 4.15539 0.003929 0.004664 0.005832
15.37279 8.38375 4.56079 0.004448 0.003001 -0.002633
14.62038 9.35287 5.83821 -0.007029 0.008970 0.004729
11.36232 14.40753 10.28627 0.004078 0.008578 -0.003361
10.39728 12.94625 10.12946 0.001069 0.000323 -0.009079
10.44997 13.78674 11.67285 0.004059 0.011249 0.000581
15.69978 13.92625 2.29823 0.002150 0.001065 0.004539
16.04712 12.31825 2.96752 -0.000078 0.006199 0.002259
14.59679 12.56080 1.98714 -0.002368 -0.000252 0.003858
13.41603 14.44503 12.75253 -0.003216 -0.008670 0.006486
13.03253 16.15773 13.00226 0.003734 0.002179 -0.000086
11.80017 15.06236 12.38192 -0.001376 -0.006157 0.000245
3.47488 11.67402 6.32899 0.003268 0.003635 0.002500
5.24685 11.62214 6.14486 0.000369 0.006586 0.003115
4.50624 11.47243 7.75990 -0.000638 -0.003681 -0.005100
9.17546 8.08321 9.43955 -0.006194 0.002857 -0.005522
8.09399 9.21705 8.60033 -0.001456 -0.009688 0.006275
7.49517 8.24697 9.96813 0.000054 0.002234 -0.009358
13.36114 16.45061 4.07996 0.003628 -0.000045 -0.006776
14.23745 17.03315 2.65312 0.001471 -0.008580 -0.003203
12.98358 0.90976 3.37727 -0.004055 -0.010902 -0.002051
13.68575 3.96263 6.21176 0.006749 0.005352 -0.000611
13.68256 4.77092 4.64391 -0.001920 0.001936 0.001971
12.90158 3.17988 4.81572 -0.004764 -0.002095 -0.006432
15.82516 6.70188 7.03737 -0.007680 -0.009531 -0.010316
11.00984 6.35117 8.17091 -0.005836 -0.004931 -0.000176
0.67799 9.24620 8.96949 -0.000509 -0.008955 0.001977
16.12075 11.89151 11.13913 0.005187 0.000712 0.006884
10.12558 9.21059 13.43311 0.000425 -0.032936 -0.007538
9.12970 6.47881 16.43298 0.004432 -0.000784 -0.000417
15.03143 6.92254 0.65493 -0.014500 0.008120 0.011453
10.67139 7.75182 15.45348 -0.004277 0.003686 0.002056
12.04847 7.12529 14.49591 0.006052 -0.004646 0.006832
10.89386 5.98829 15.22727 0.001444 -0.004269 0.000681
-----------------------------------------------------------------------------------
total drift: 0.078734 -0.015180 0.068177
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3949047209 eV
energy without entropy= -2279.4190593548 energy(sigma->0) = -2279.40295627
d Force = 0.5590390E-04[ 0.710E-05, 0.105E-03] d Energy = 0.5001175E-04 0.589E-05
d Force = 0.3436471E+00[ 0.343E+00, 0.344E+00] d Ewald = 0.3436470E+00 0.924E-07
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----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5344840E-03 (-0.9281290E-02)
number of electron 1204.0000366 magnetization
augmentation part 54.0308846 magnetization
free energy = -0.227939544307E+04 energy without entropy= -0.227941941544E+04
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----------------------------------------- Iteration 16( 2) ---------------------------------------