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 23:05:25
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 1.96 70 2.00
2 0.263 0.086 0.384- 129 1.66 159 1.68 147 1.69 73 1.94
3 0.984 0.275 0.040- 217 1.48 229 1.62 138 1.66 71 1.89
4 0.311 0.240 0.295- 130 1.68 129 1.68 107 1.84 72 1.88
5 0.099 0.106 0.525- 131 1.65 132 1.66 134 1.67 73 1.93
6 0.281 0.105 0.785- 165 1.64 133 1.65 153 1.65 108 1.85
7 0.096 0.272 0.619- 134 1.65 136 1.65 142 1.66 194 1.68
8 0.270 0.269 0.699- 133 1.66 135 1.66 136 1.70 74 1.89
9 0.018 0.460 0.992- 221 1.48 138 1.76 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.90 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.93 75 1.95 82 1.95
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.68 76 1.92
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.68 77 1.88
14 0.289 0.399 0.841- 143 1.69 135 1.69 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.74 110 1.91 79 1.95 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.78 85 1.94 82 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.70 184 1.70 124 1.86
18 0.099 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.98
19 0.241 0.932 0.271- 147 1.65 145 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 1.86
21 0.258 0.759 0.862- 189 1.66 79 1.97 83 2.00 85 2.01
22 0.094 0.944 0.625- 132 1.66 213 1.67 152 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.67 154 1.68 84 1.88 83 1.95
24 0.403 0.123 0.915- 224 1.50 223 1.51 165 1.65 88 1.86
25 0.582 0.093 0.381- 158 1.66 156 1.69 180 1.71 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.69 112 1.85
27 0.568 0.237 0.250- 225 1.50 157 1.66 156 1.70 86 1.92
28 0.424 0.085 0.492- 162 1.64 160 1.65 158 1.67 159 1.68
29 0.576 0.119 0.852- 161 1.65 187 1.67 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.64 162 1.68 172 1.69 74 1.93
31 0.572 0.255 0.725- 163 1.58 161 1.75 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.71 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.65 167 1.67 86 1.92
34 0.407 0.576 0.118- 178 1.62 140 1.67 168 1.70 170 1.70
35 0.568 0.593 0.227- 170 1.66 167 1.69 169 1.69 89 2.17
36 0.446 0.400 0.461- 171 1.67 172 1.68 125 1.86 90 1.94
37 0.446 0.652 0.660- 226 1.49 176 1.66 80 1.95 92 1.96
38 0.599 0.663 0.750- 174 1.64 173 1.65 176 1.65 175 1.67
39 0.419 0.711 0.968- 227 1.53 189 1.75 113 1.93 178 1.94 93 2.07
40 0.597 0.772 0.384- 179 1.71 183 1.73 209 1.76 89 2.06
41 0.415 0.931 0.194- 148 1.58 182 1.58 114 1.81
42 0.583 0.932 0.274- 180 1.65 179 1.65 181 1.67 182 1.71
43 0.436 0.796 0.503- 186 1.65 184 1.73 183 1.73 92 1.95
44 0.597 0.804 0.861- 185 1.67 216 1.68 174 1.69 93 1.85
45 0.429 0.941 0.618- 154 1.64 188 1.65 160 1.66 186 1.66
46 0.559 0.962 0.759- 228 1.47 187 1.65 185 1.65 188 1.66
47 0.720 0.067 0.975- 196 1.65 190 1.68 191 1.72 100 1.88
48 0.931 0.077 0.439- 131 1.68 96 1.87 115 1.87 94 1.92
49 0.820 0.190 0.087- 191 1.62 116 1.84 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.87 94 1.89 95 1.97
51 0.753 0.105 0.523- 193 1.67 96 1.91 98 1.94 97 2.00
52 0.901 0.009 0.908- 212 1.69 137 1.70 117 1.87 100 1.89
53 0.760 0.225 0.667- 193 1.67 195 1.74 118 1.87 87 1.88
54 0.927 0.292 0.715- 230 1.50 195 1.68 194 1.71 99 2.00
55 0.774 0.468 0.989- 207 1.65 198 1.65 197 1.65 206 1.65
56 0.991 0.322 0.325- 201 1.65 192 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 1.92
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 81 1.91 102 1.91 99 1.98
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.90
61 0.871 0.657 0.755- 204 1.66 203 1.67 205 1.68 102 1.90
62 0.736 0.791 0.981- 216 1.66 215 1.72 105 1.93 103 1.93
63 0.935 0.762 0.397- 199 1.65 151 1.68 208 1.69 104 1.86
64 0.697 0.948 0.118- 190 1.69 181 1.73 126 1.87 105 1.91
65 0.837 0.782 0.251- 235 1.49 237 1.50 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.67 208 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 1.93
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.69 106 1.93
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.98 1 2.00
71 0.053 0.199 0.001- 274 1.11 239 1.11 3 1.89 1 1.96
72 0.235 0.317 0.314- 240 1.10 275 1.10 4 1.88 10 1.90
73 0.188 0.125 0.459- 276 1.11 241 1.11 5 1.93 2 1.94
74 0.339 0.293 0.617- 277 1.11 242 1.11 8 1.89 30 1.93
75 0.994 0.531 0.073- 243 1.11 278 1.11 9 1.91 11 1.95
76 0.162 0.537 0.146- 279 1.11 244 1.11 12 1.92 11 1.93
77 0.165 0.441 0.424- 280 1.11 245 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.10 220 1.10 373 1.11 144 1.44
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.95 21 1.97
80 0.376 0.590 0.726- 282 1.11 247 1.12 37 1.95 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 1.94 11 1.95
83 0.281 0.864 0.816- 250 1.11 285 1.11 23 1.95 21 2.00
84 0.184 0.894 0.663- 286 1.11 251 1.11 22 1.87 23 1.88
85 0.178 0.757 0.947- 287 1.11 252 1.12 16 1.94 21 2.01
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.92 33 1.92
87 0.672 0.289 0.684- 254 1.11 289 1.11 53 1.88 31 1.95
88 0.500 0.170 0.909- 290 1.10 255 1.12 24 1.86 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 1.12 36 1.94 10 1.94
91 0.380 0.394 0.912- 293 1.11 258 1.12 14 1.97 32 1.99
92 0.402 0.715 0.575- 294 1.11 259 1.11 43 1.95 37 1.96
93 0.514 0.751 0.907- 260 1.11 295 1.11 44 1.85 39 2.07
94 0.924 0.084 0.327- 261 1.11 296 1.11 50 1.89 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 1.10 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.11 298 1.11 48 1.87 51 1.91
97 0.680 0.117 0.433- 264 1.11 299 1.11 25 1.94 51 2.00
98 0.741 0.007 0.578- 300 1.11 265 1.11 68 1.93 51 1.94
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 1.10 234 1.11 372 1.11 202 1.43
102 0.857 0.548 0.762- 303 1.11 268 1.11 61 1.90 59 1.91
103 0.688 0.696 0.015- 269 1.11 304 1.11 57 1.92 62 1.93
104 0.910 0.832 0.318- 305 1.10 270 1.10 63 1.86 65 1.89
105 0.737 0.854 0.075- 306 1.11 271 1.11 64 1.91 62 1.93
106 0.957 0.839 0.807- 307 1.11 272 1.11 69 1.93 67 1.96
107 0.397 0.243 0.359- 308 1.10 310 1.10 309 1.10 4 1.84
108 0.203 0.123 0.857- 312 1.10 313 1.10 311 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.10 315 1.10 316 1.11 14 1.86
110 0.276 0.572 0.917- 318 1.09 317 1.10 319 1.11 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.10 322 1.10 20 1.86
112 0.414 0.398 0.225- 324 1.09 323 1.10 325 1.10 26 1.85
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.93
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 1.09 334 1.10 333 1.10 48 1.87
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.10 49 1.84
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.10 52 1.87
118 0.779 0.152 0.745- 343 1.10 341 1.10 342 1.10 53 1.87
119 0.033 0.384 0.247- 346 1.10 345 1.10 344 1.10 56 1.86
120 0.886 0.548 0.285- 349 1.10 347 1.10 348 1.10 58 1.86
121 0.645 0.786 0.629- 352 1.09 350 1.09 351 1.10 60 1.90
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 1.86
125 0.475 0.479 0.528- 364 1.10 362 1.10 363 1.10 36 1.86
126 0.773 0.993 0.181- 366 1.10 365 1.10 367 1.10 64 1.87
127 0.802 0.220 0.299- 368 1.10 370 1.10 369 1.10 50 1.87
128 0.666 0.403 0.896- 380 1.10 379 1.10 378 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.66 4 1.68
130 0.337 0.249 0.201- 26 1.67 4 1.68
131 0.021 0.099 0.469- 5 1.65 48 1.68
132 0.106 0.030 0.585- 5 1.66 22 1.66
133 0.279 0.176 0.720- 6 1.65 8 1.66
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 1.65 8 1.70
137 0.953 0.081 0.951- 1 1.68 52 1.70
138 0.981 0.365 0.006- 3 1.66 9 1.76
139 0.252 0.482 0.286- 12 1.68 10 1.69
140 0.329 0.565 0.174- 12 1.64 34 1.67
141 0.056 0.312 0.396- 56 1.66 13 1.66
142 0.109 0.332 0.544- 13 1.64 7 1.66
143 0.280 0.483 0.792- 14 1.69 15 1.74
144 0.006 0.429 0.478- 78 1.44 13 1.68
145 0.250 0.855 0.328- 19 1.65 17 1.70
146 0.097 0.860 0.056- 18 1.68 16 1.78
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 1.65 23 1.67
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.768 0.953- 16 1.73 67 1.74
156 0.564 0.168 0.321- 25 1.69 27 1.70
157 0.490 0.250 0.195- 27 1.66 26 1.69
158 0.504 0.078 0.437- 25 1.66 28 1.67
159 0.347 0.072 0.433- 2 1.68 28 1.68
160 0.423 0.018 0.560- 28 1.65 45 1.66
161 0.594 0.167 0.772- 29 1.65 31 1.75
162 0.421 0.169 0.535- 28 1.64 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 1.71
167 0.574 0.507 0.273- 33 1.67 35 1.69
168 0.410 0.491 0.068- 32 1.67 34 1.70
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 1.68 30 1.69
173 0.591 0.586 0.806- 375 0.98 38 1.65
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 1.62 39 1.94
179 0.600 0.852 0.325- 42 1.65 40 1.71
180 0.595 0.012 0.325- 42 1.65 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 1.65 44 1.67
186 0.457 0.870 0.559- 43 1.65 45 1.66
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.65 46 1.66
189 0.339 0.738 0.912- 21 1.66 39 1.75
190 0.679 0.011 0.044- 47 1.68 64 1.69
191 0.772 0.133 0.029- 49 1.62 47 1.72
192 0.969 0.238 0.284- 56 1.65 50 1.66
193 0.737 0.177 0.585- 53 1.67 51 1.67
194 0.012 0.298 0.664- 7 1.68 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 1.65 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 1.43 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 1.65
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 1.67 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 1.69
213 0.029 0.947 0.698- 22 1.67 69 1.67
214 0.885 0.933 0.665- 69 1.68 68 1.70
215 0.829 0.788 0.942- 67 1.71 62 1.72
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.48
219 0.230 0.626 0.262- 12 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.940 0.511 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.51
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 1.49
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 1.50
231 0.036 0.557 0.351- 58 1.49
232 0.778 0.628 0.138- 57 1.49
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.426- 101 1.11
235 0.768 0.834 0.240- 65 1.49
236 0.033 0.906 0.181- 18 1.49
237 0.805 0.709 0.286- 65 1.50
238 0.053 0.059 0.143- 70 1.11
239 0.109 0.212 0.029- 71 1.11
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.570 0.052- 75 1.11
244 0.141 0.477 0.153- 76 1.11
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 1.11
252 0.181 0.693 0.956- 85 1.12
253 0.627 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.11
255 0.494 0.228 0.880- 88 1.12
256 0.654 0.649 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.12
258 0.398 0.332 0.903- 91 1.12
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 1.11
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.929 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
269 0.676 0.662 0.962- 103 1.11
270 0.884 0.886 0.342- 104 1.10
271 0.724 0.810 0.120- 105 1.11
272 0.974 0.791 0.767- 106 1.11
273 0.139 0.061 0.088- 70 1.11
274 0.061 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.10
276 0.229 0.152 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.11
278 0.966 0.498 0.121- 75 1.11
279 0.191 0.537 0.088- 76 1.11
280 0.187 0.475 0.474- 77 1.11
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 1.10
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.10
313 0.206 0.082 0.905- 108 1.10
314 0.195 0.411 0.950- 109 1.10
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.920- 109 1.11
317 0.301 0.520 0.944- 110 1.10
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.914- 110 1.11
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.10
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.10
324 0.413 0.393 0.289- 112 1.09
325 0.466 0.432 0.209- 112 1.10
326 0.407 0.565 0.942- 113 1.09
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 1.10
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.10
343 0.729 0.112 0.748- 118 1.10
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.853 0.545 0.339- 120 1.10
350 0.663 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.10
352 0.609 0.802 0.679- 121 1.09
353 0.915 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.10
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 1.11
373 0.039 0.538 0.522- 78 1.11
374 0.940 0.692 0.648- 204 0.97
375 0.590 0.535 0.782- 173 0.98
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 simple tetragonal cell.
ALAT = 17.1500000000
C/A-ratio = 1.0050000000
Lattice vectors:
A1 = ( -17.1500000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.1500000000)
A3 = ( 0.0000000000, 17.2357500000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5069.4219
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
position of ions in fractional coordinates (direct lattice)
0.039922050 0.086241060 0.995232770
0.263060950 0.085941960 0.384392440
0.983918620 0.275354900 0.040098630
0.311160680 0.240343950 0.294765150
0.099123350 0.105687730 0.525087640
0.281088840 0.104780230 0.784707670
0.095582810 0.272078990 0.618773330
0.269756110 0.269148410 0.699276130
0.017714660 0.459676120 0.991601180
0.253436300 0.415694760 0.358605540
0.067871810 0.596649970 0.130072650
0.245408870 0.553223270 0.219319750
0.086285820 0.375670070 0.462802180
0.288973360 0.398682350 0.841169140
0.296455540 0.581829700 0.808168100
0.080641520 0.772671430 0.002957050
0.261943620 0.803361840 0.411350100
0.098561560 0.926085390 0.128013800
0.241102070 0.932000280 0.271240630
0.086046110 0.850937450 0.465235610
0.258476000 0.759423130 0.862253180
0.093848140 0.943663500 0.625370960
0.271007680 0.925094980 0.721605880
0.402806620 0.122651130 0.915165300
0.582091060 0.093008660 0.381425990
0.411670810 0.305084800 0.171739880
0.568276530 0.236615300 0.249607330
0.423948750 0.084798510 0.491697710
0.576148160 0.118806920 0.852466100
0.438596940 0.252814370 0.582865790
0.571821780 0.254906890 0.725193250
0.421195450 0.408048190 0.019204780
0.582201610 0.428438800 0.330002720
0.407407250 0.576381360 0.117616080
0.567966850 0.592939170 0.226726050
0.446039360 0.399588370 0.460705350
0.445529370 0.651599550 0.659961850
0.598919450 0.663149170 0.750089860
0.419107590 0.710817750 0.968315950
0.597435380 0.772385110 0.384187780
0.415124290 0.931038480 0.194396080
0.582658400 0.931972180 0.274026550
0.435704200 0.795567590 0.502532090
0.596548510 0.803947020 0.861483690
0.429082040 0.941114460 0.618334740
0.559024560 0.962247530 0.758889760
0.719525400 0.067118400 0.974856870
0.931159060 0.076620730 0.439022400
0.820433570 0.189670550 0.086876020
0.897076360 0.174468060 0.271499610
0.753111130 0.104793960 0.522613610
0.901410590 0.008732060 0.908220730
0.759666510 0.225347000 0.666728880
0.927192740 0.292497630 0.715333830
0.773533100 0.467815520 0.989240000
0.991153250 0.321762650 0.325366350
0.707585210 0.615461160 0.089737680
0.979499430 0.601024680 0.301068660
0.891873120 0.476398950 0.839288770
0.720827650 0.707948560 0.647090690
0.870504130 0.657093210 0.754629880
0.736415010 0.791429840 0.981343240
0.935080480 0.762466800 0.396537550
0.697006450 0.948129830 0.117622630
0.837307680 0.782339360 0.251329690
0.768350130 0.772998080 0.495057280
0.913349340 0.774514300 0.890756390
0.795457210 0.919677680 0.622799630
0.943846400 0.930035640 0.742718210
0.079950540 0.033056150 0.090578940
0.052783850 0.199135800 0.000997780
0.235402130 0.316558320 0.313587310
0.188080800 0.124951760 0.459066710
0.339470050 0.292700560 0.617255060
0.994239630 0.531497120 0.073341150
0.162263320 0.537286840 0.145693790
0.165140210 0.441113660 0.423788150
0.999757620 0.489182480 0.535347630
0.232970590 0.673920510 0.790536640
0.376216770 0.590427010 0.725686260
0.988519690 0.495904510 0.891032880
0.084718210 0.701463850 0.090586380
0.281149910 0.863506240 0.816345210
0.183537700 0.894288680 0.662984930
0.177826060 0.756929130 0.947346720
0.611564840 0.335942130 0.275273440
0.672205910 0.288967330 0.683961590
0.499746980 0.170221050 0.909455740
0.592438110 0.668355070 0.324715830
0.339570770 0.424197840 0.431501750
0.379524150 0.393544080 0.911874970
0.402379290 0.715156180 0.575247850
0.514481620 0.751229420 0.906741500
0.924346270 0.083991990 0.327487140
0.891972700 0.148377520 0.159749220
0.855743020 0.135387600 0.491283450
0.679863330 0.117452490 0.432928610
0.741472010 0.007484960 0.577999070
0.898465410 0.369522220 0.797318760
0.792109670 0.021594710 0.906603550
0.686149850 0.407707570 0.448598630
0.856514770 0.548137710 0.761723070
0.687752720 0.696018960 0.015404210
0.909534850 0.832235700 0.318090190
0.737476220 0.854062750 0.074790330
0.956610970 0.838775800 0.806609850
0.397334990 0.242954410 0.358806900
0.203058700 0.123419560 0.856738760
0.200740040 0.373228120 0.899076900
0.275809580 0.571596430 0.916888080
0.081192810 0.922225570 0.383789320
0.414013580 0.398069220 0.225149650
0.446543660 0.611244050 0.925346640
0.432727450 0.924202290 0.090434440
0.908288720 0.975184840 0.470785470
0.762713530 0.276967320 0.108382490
0.927949710 0.932968720 0.981255340
0.778852970 0.151709220 0.744622640
0.032812590 0.384301830 0.247250250
0.886376480 0.547961250 0.284600940
0.644820710 0.785656800 0.628641940
0.888684080 0.759212080 0.157752660
0.749672100 0.890287870 0.717243020
0.258111690 0.697254410 0.393627670
0.474984490 0.478578220 0.528456810
0.773170520 0.992683270 0.181394670
0.802324500 0.220214340 0.298813320
0.665549940 0.402556000 0.895713100
0.272553360 0.153079420 0.315894250
0.337385300 0.249207960 0.201087690
0.021236770 0.099324790 0.469174200
0.106160910 0.030341700 0.584733630
0.278773730 0.175830260 0.720498990
0.089503270 0.183293770 0.582611990
0.290854290 0.327559600 0.773066090
0.174512720 0.280458150 0.673626650
0.952539570 0.081363390 0.951233010
0.981021870 0.365253090 0.005886070
0.252473950 0.482199950 0.286016480
0.328761160 0.565095370 0.173591140
0.056314940 0.312159470 0.396333260
0.109465980 0.331778860 0.544337050
0.279870370 0.483358860 0.792457320
0.005821440 0.428718940 0.478071780
0.250401970 0.854819020 0.327713410
0.096984800 0.860164710 0.055676240
0.238658430 0.008065150 0.329317780
0.328474340 0.936467750 0.224579500
0.176228570 0.927710370 0.197357260
0.180777410 0.821968160 0.464078160
0.014415940 0.785724640 0.448861920
0.066025020 0.885421290 0.552492520
0.267382520 0.018876200 0.744759290
0.346246210 0.916903540 0.659629610
0.992782070 0.767509880 0.953244230
0.564036580 0.168339030 0.320999410
0.489662520 0.250240110 0.194912920
0.504281220 0.078398670 0.436901310
0.346564030 0.072074980 0.433106140
0.422985290 0.017797810 0.560427080
0.594281250 0.167071680 0.771519180
0.421264200 0.169260660 0.535251070
0.535562170 0.314053100 0.785118680
0.510339150 0.239558630 0.644945030
0.366609340 0.104689650 0.827644650
0.401134860 0.331193070 0.078669650
0.574263460 0.506871330 0.272923740
0.410236880 0.491144570 0.068299010
0.636780240 0.602795580 0.157155470
0.483336950 0.588874350 0.180480830
0.505372270 0.406942370 0.383967330
0.459492110 0.317205460 0.511205490
0.591255140 0.586140940 0.806372830
0.633935780 0.736224350 0.800499080
0.661532670 0.638829850 0.679918770
0.514446640 0.692400300 0.714623500
0.516224180 0.403837500 0.003367070
0.401028900 0.652798530 0.063348920
0.599799890 0.852254490 0.324992460
0.594974600 0.012114770 0.325017270
0.623823760 0.934652100 0.185808420
0.485101130 0.928802970 0.254703310
0.515490360 0.779879060 0.442475530
0.351546430 0.817978560 0.451623640
0.571242040 0.880125020 0.807026460
0.456936810 0.870423730 0.558891890
0.545824860 0.030665780 0.824887320
0.491009310 0.954422460 0.690638620
0.338627830 0.738157480 0.911711590
0.679269850 0.010948360 0.044192830
0.771856310 0.133205940 0.028698030
0.968980160 0.237998050 0.284083190
0.737176040 0.177316440 0.585205320
0.012391710 0.297900220 0.664132150
0.847317850 0.275794740 0.661436060
0.652324840 0.105039880 0.917103660
0.833130190 0.434676620 0.057008190
0.727007230 0.539884230 0.031711920
0.959010180 0.680985300 0.351514060
0.024800810 0.615700270 0.216648570
0.910498260 0.357679620 0.363599560
0.654744690 0.454787010 0.387678630
0.891542510 0.693132030 0.842312340
0.949432980 0.673773320 0.700693730
0.797148440 0.702387160 0.708325210
0.824077190 0.487169180 0.909662190
0.712010360 0.398515100 0.965376880
0.850859490 0.754617230 0.446757610
0.684982730 0.777845820 0.437437140
0.756737940 0.699124750 0.556794320
0.789134770 0.851791840 0.549629410
0.926576180 0.996238070 0.813723990
0.028694240 0.946842630 0.697519220
0.884545770 0.933300660 0.664695280
0.828875780 0.788311180 0.942032870
0.674586310 0.827289080 0.915962710
0.987129720 0.280079040 0.126316100
0.096069520 0.056945700 0.936887030
0.229912730 0.626316530 0.262198660
0.012869900 0.466632340 0.594057540
0.102612080 0.445046980 0.993805730
0.939580660 0.511212640 0.534525640
0.407916750 0.047015030 0.958908620
0.346582390 0.173125970 0.959220390
0.625337820 0.199853450 0.194978860
0.487566890 0.589555680 0.617028830
0.411434790 0.779029620 0.024569110
0.629806670 0.983226400 0.715273410
0.896991160 0.240755380 0.027454060
0.940335310 0.222027030 0.764644190
0.035626300 0.556965440 0.350825700
0.778405450 0.627525530 0.138201170
0.709111990 0.446592180 0.494156630
0.734635850 0.371607000 0.426485310
0.768060920 0.833801740 0.240203420
0.032795660 0.905921060 0.180890000
0.805444970 0.709408680 0.286458080
0.053426130 0.059152650 0.143391850
0.109198230 0.212446380 0.029383630
0.190611140 0.289528550 0.350952870
0.163819670 0.174988180 0.426012800
0.350369860 0.355894760 0.624232950
0.947272300 0.570318220 0.052493580
0.141311120 0.476725000 0.152945960
0.131176020 0.483701760 0.389135290
0.170371450 0.661939930 0.800091040
0.339359390 0.560702580 0.681158820
0.035490570 0.476978400 0.851130410
0.050038390 0.734132930 0.133989690
0.343769950 0.868071360 0.831543560
0.158757990 0.843490800 0.694126570
0.181168110 0.692833370 0.956022430
0.627177400 0.355791690 0.215724880
0.660250500 0.320128380 0.628832700
0.494004490 0.227680590 0.880036800
0.653697290 0.648704080 0.331009630
0.342632090 0.488612590 0.437968950
0.398111590 0.332069160 0.903479840
0.375443260 0.668381950 0.539620440
0.548261080 0.696685810 0.913428940
0.980945270 0.063768790 0.304114880
0.887604530 0.084567330 0.156015620
0.850369190 0.195267040 0.468465260
0.720063220 0.105652120 0.383671630
0.698218060 0.975224810 0.542459940
0.928562010 0.340219080 0.846584850
0.779691020 0.052957170 0.851806820
0.792884800 0.537250050 0.761891400
0.675905020 0.662402810 0.961646990
0.883992610 0.885619020 0.342470890
0.723737220 0.809941530 0.119647660
0.973861530 0.790780660 0.767062340
0.138612310 0.060666010 0.088230610
0.061459940 0.212561480 0.938474240
0.205929230 0.327893340 0.257528570
0.229323250 0.152380170 0.500657550
0.305340560 0.288087450 0.562629010
0.966394490 0.497581380 0.120530870
0.191042800 0.537417900 0.087852530
0.187489410 0.475253260 0.473681000
0.238513700 0.694864460 0.729995010
0.418624550 0.543968320 0.740711180
0.994009640 0.560060700 0.895599990
0.145642860 0.712803160 0.109247970
0.252478590 0.902539270 0.859280820
0.209461250 0.869003330 0.609662730
0.215561140 0.779048830 0.995132320
0.668582890 0.321666580 0.302013080
0.687906600 0.334910860 0.726318280
0.519519560 0.180653450 0.969745860
0.561167120 0.633171260 0.368895430
0.308670300 0.406574380 0.485611090
0.425540900 0.425838120 0.880012750
0.351837010 0.747530600 0.599368280
0.483458600 0.740575880 0.850720260
0.882007210 0.038099230 0.311211730
0.951286530 0.161897280 0.138636740
0.881908770 0.143822700 0.549790050
0.676345490 0.182043530 0.433485490
0.706551040 0.028214160 0.628298770
0.837385460 0.348506990 0.802666340
0.770873580 0.961617050 0.895220060
0.876969920 0.526098110 0.704728160
0.630546970 0.721844820 0.031094910
0.960848860 0.848823940 0.283326840
0.800076300 0.865646380 0.085042140
0.012568320 0.857101010 0.833275380
0.378734980 0.244641120 0.419893640
0.430636290 0.189018410 0.350838040
0.437191230 0.291787760 0.349091860
0.208757560 0.182463580 0.881087640
0.145380210 0.118082820 0.829278520
0.206254560 0.081534920 0.905020530
0.195257770 0.411046250 0.950236960
0.146750180 0.376138890 0.864599160
0.208027530 0.313038340 0.920290440
0.301435790 0.519654020 0.943847150
0.287157390 0.621682710 0.954396600
0.211980780 0.561912570 0.914407220
0.022952320 0.945494340 0.372918380
0.120969290 0.971224340 0.393586570
0.099393220 0.891749290 0.330316210
0.363592090 0.432818830 0.207293540
0.413226860 0.392819370 0.288598550
0.465917180 0.431821970 0.208795780
0.406593600 0.564791690 0.941615340
0.453490950 0.612698370 0.861781720
0.503746320 0.594570840 0.949314390
0.422143630 0.862557340 0.070612100
0.392430540 0.962037440 0.057978290
0.493381890 0.939666980 0.077115130
0.944107290 0.928095400 0.447738170
0.914667380 0.973386130 0.534585960
0.847069000 0.961943780 0.457059430
0.714007410 0.257160360 0.145441850
0.795378030 0.322650800 0.138925020
0.737820780 0.301808220 0.054678890
0.989782210 0.916978940 0.979182660
0.892363300 0.880363040 0.982695370
0.918359380 0.962585220 0.037575720
0.832747540 0.118814260 0.733405220
0.784568660 0.180342820 0.801794540
0.729099140 0.111558610 0.747804040
0.054841680 0.439583630 0.270972160
0.081345430 0.354500220 0.217822280
0.988126180 0.397854200 0.203384840
0.850174760 0.577848170 0.240907150
0.896310500 0.487989310 0.264466080
0.852553820 0.544658710 0.339023140
0.662550680 0.838381880 0.597899260
0.606260120 0.753154700 0.588688530
0.609266850 0.802268650 0.678770010
0.915408840 0.811616510 0.132194830
0.935724980 0.717819110 0.171081690
0.851147510 0.731928450 0.113827030
0.782319920 0.840604750 0.741179860
0.759879980 0.940416460 0.756057460
0.688081740 0.876510180 0.719763380
0.202577850 0.679614250 0.367280590
0.305933180 0.676518930 0.356515060
0.262752740 0.668207010 0.450716640
0.535059790 0.470020320 0.549213570
0.471966480 0.536049430 0.500274620
0.437050650 0.479610640 0.580079370
0.779012920 0.958812430 0.235413160
0.830179920 0.992745560 0.152290880
0.757087520 0.052728370 0.197073490
0.797909080 0.230403560 0.361742240
0.797900270 0.277409200 0.270257640
0.752315570 0.184610100 0.280201370
0.922698550 0.389897520 0.409483120
0.641916920 0.369288170 0.475272610
0.039492200 0.537925320 0.521914060
0.939909880 0.691700540 0.647836120
0.590378890 0.535078230 0.781874650
0.532455870 0.375314530 0.957102570
0.876499630 0.403584220 0.037137150
0.622290660 0.449744960 0.900178260
0.702543850 0.413193650 0.844191240
0.635115800 0.346918020 0.886671600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058309038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058018943 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309038 0.058018943 0.058309038
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 796
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1338 max aug-charges IRDMAX= 4108
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, 8.10, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.20, 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 28.11 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. = 13.34 90.03
Fermi-wavevector in a.u.,A,eV,Ry = 1.013828 1.915857 13.984704 1.027847
Thomas-Fermi vector in A = 2.147019
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 : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.03992205 0.08624106 0.99523277
0.26306095 0.08594196 0.38439244
0.98391862 0.27535490 0.04009863
0.31116068 0.24034395 0.29476515
0.09912335 0.10568773 0.52508764
0.28108884 0.10478023 0.78470767
0.09558281 0.27207899 0.61877333
0.26975611 0.26914841 0.69927613
0.01771466 0.45967612 0.99160118
0.25343630 0.41569476 0.35860554
0.06787181 0.59664997 0.13007265
0.24540887 0.55322327 0.21931975
0.08628582 0.37567007 0.46280218
0.28897336 0.39868235 0.84116914
0.29645554 0.58182970 0.80816810
0.08064152 0.77267143 0.00295705
0.26194362 0.80336184 0.41135010
0.09856156 0.92608539 0.12801380
0.24110207 0.93200028 0.27124063
0.08604611 0.85093745 0.46523561
0.25847600 0.75942313 0.86225318
0.09384814 0.94366350 0.62537096
0.27100768 0.92509498 0.72160588
0.40280662 0.12265113 0.91516530
0.58209106 0.09300866 0.38142599
0.41167081 0.30508480 0.17173988
0.56827653 0.23661530 0.24960733
0.42394875 0.08479851 0.49169771
0.57614816 0.11880692 0.85246610
0.43859694 0.25281437 0.58286579
0.57182178 0.25490689 0.72519325
0.42119545 0.40804819 0.01920478
0.58220161 0.42843880 0.33000272
0.40740725 0.57638136 0.11761608
0.56796685 0.59293917 0.22672605
0.44603936 0.39958837 0.46070535
0.44552937 0.65159955 0.65996185
0.59891945 0.66314917 0.75008986
0.41910759 0.71081775 0.96831595
0.59743538 0.77238511 0.38418778
0.41512429 0.93103848 0.19439608
0.58265840 0.93197218 0.27402655
0.43570420 0.79556759 0.50253209
0.59654851 0.80394702 0.86148369
0.42908204 0.94111446 0.61833474
0.55902456 0.96224753 0.75888976
0.71952540 0.06711840 0.97485687
0.93115906 0.07662073 0.43902240
0.82043357 0.18967055 0.08687602
0.89707636 0.17446806 0.27149961
0.75311113 0.10479396 0.52261361
0.90141059 0.00873206 0.90822073
0.75966651 0.22534700 0.66672888
0.92719274 0.29249763 0.71533383
0.77353310 0.46781552 0.98924000
0.99115325 0.32176265 0.32536635
0.70758521 0.61546116 0.08973768
0.97949943 0.60102468 0.30106866
0.89187312 0.47639895 0.83928877
0.72082765 0.70794856 0.64709069
0.87050413 0.65709321 0.75462988
0.73641501 0.79142984 0.98134324
0.93508048 0.76246680 0.39653755
0.69700645 0.94812983 0.11762263
0.83730768 0.78233936 0.25132969
0.76835013 0.77299808 0.49505728
0.91334934 0.77451430 0.89075639
0.79545721 0.91967768 0.62279963
0.94384640 0.93003564 0.74271821
0.07995054 0.03305615 0.09057894
0.05278385 0.19913580 0.00099778
0.23540213 0.31655832 0.31358731
0.18808080 0.12495176 0.45906671
0.33947005 0.29270056 0.61725506
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position of ions in cartesian coordinates (Angst):
0.68466316 1.48642935 17.06824201
4.51149529 1.48127414 6.59233035
16.87420433 4.74594822 0.68769150
5.33640566 4.14250824 5.05522232
1.69996545 1.82160729 9.00525303
4.82067361 1.80596585 13.45773654
1.63924519 4.68948545 10.61196261
4.62631729 4.63897471 11.99258563
0.30380642 7.92286269 17.00596024
4.34643254 7.16481096 6.15008501
1.16400154 10.28370972 2.23074595
4.20876212 9.53521798 3.76133371
1.47980181 6.47495541 7.93705739
4.95589312 6.87158931 14.42605075
5.08421251 10.02827125 13.86008292
1.38300207 13.31757160 0.05071341
4.49233308 13.84654383 7.05465421
1.69033075 15.96177626 2.19543667
4.13490050 16.06372383 4.65177680
1.47569079 14.66654515 7.97879071
4.43286340 13.08922721 14.78764204
1.60949560 16.26474817 10.72511196
4.64778171 15.94470580 12.37554084
6.90813353 2.11398421 15.69508489
9.98286168 1.60307401 6.54145573
7.06015439 5.25836534 2.94533894
9.74594249 4.07824216 4.28076571
7.27072106 1.46156592 8.43261573
9.88094094 2.04772637 14.61979362
7.52193752 4.35744528 9.99614830
9.80674353 4.39351143 12.43706424
7.22350197 7.03301659 0.32936198
9.98475761 7.38446405 5.65954665
6.98703434 9.93436503 2.01711577
9.74063148 10.21975130 3.88835176
7.64957502 6.88720525 7.90109675
7.64082870 11.23080694 11.31834573
10.27146857 11.42987331 12.86404110
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10.24601677 13.31263666 6.58882043
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10.23080695 13.85662985 14.77444528
7.35875699 16.22081355 10.60444079
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12.33986061 1.15683596 16.71879532
15.96937788 1.32061575 7.52923416
14.07043573 3.26911418 1.48992374
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12.91585588 1.80620250 8.96282341
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13.26609267 8.06315135 16.96546600
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13.17720473 13.32320166 8.49023235
15.66394118 13.34933485 15.27647209
13.64209115 15.85133457 10.68101365
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1.37115176 0.56974754 1.55342882
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4.03714653 5.45612006 5.37802237
3.22558572 2.15363730 7.87299408
5.82191136 5.04491368 10.58592428
17.05120965 9.16075149 1.25780072
2.78281594 9.26054165 2.49864850
2.83215460 7.60292477 7.26796677
17.14584318 8.43142693 9.18121185
3.99544562 11.61552543 13.55770338
6.45211761 10.17645234 12.44551936
16.95311268 8.54728616 15.28121389
1.45291730 12.09025555 1.55355642
4.82172096 14.88317768 14.00032035
3.14767156 15.41373612 11.37019155
3.04971693 13.04624125 16.24699625
10.48833701 5.79021457 4.72093950
11.52833136 4.98056866 11.72994127
8.57066071 2.93388746 15.59716594
10.16031359 11.51960090 5.56887648
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6.90080482 12.32625313 9.86550063
8.82335978 12.94800248 15.55061673
15.85253853 1.44766494 5.61640445
15.29733180 2.55739784 2.73969912
14.67599279 2.33350683 8.42551117
11.65965611 2.02438175 7.42472566
12.71624497 0.12900890 9.91268405
15.40868178 6.36899260 13.67401673
13.58468084 0.37220102 15.54825088
11.76746993 7.02714575 7.69346650
14.68922831 9.44756454 13.06355065
11.79495915 11.99640879 0.26418220
15.59852268 14.34420647 5.45524676
12.64771717 14.72041204 1.28265416
16.40587814 14.45692999 13.83335893
6.81429508 4.18750147 6.15353833
3.48245670 2.12722868 14.69306973
3.44269169 6.43286657 15.41916883
4.73013430 9.85189317 15.72463057
1.39245669 15.89524937 6.58198684
7.10033290 6.86102156 3.86131650
7.65822377 10.53524963 15.86969488
7.42127577 15.92931962 1.55095065
15.57715155 16.80804211 8.07397081
13.08053704 4.77373949 1.85875970
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0.56273592 6.62373027 4.24034179
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8.14598400 8.24865456 9.06303429
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1.53498108 3.15920560 9.99179563
4.98815107 5.64573538 13.25808344
2.99289315 4.83390656 11.55269705
16.33605363 1.40235905 16.31364612
16.82452507 6.29541095 0.10094610
4.32992824 8.31107779 4.90518263
5.63825389 9.73984252 2.97708805
0.96580122 5.38030259 6.79711541
1.87734156 5.71845749 9.33538041
4.79977685 8.33105247 13.59064304
0.09983770 7.38929247 8.19893103
4.29439379 14.73344692 5.62028498
1.66328932 14.82558390 0.95484752
4.09299207 0.13900891 5.64779993
5.63333493 16.14072402 3.85153842
3.02231998 15.98978401 3.38467701
3.10033258 14.16723771 7.95894044
0.24723337 13.54255346 7.69798193
1.13232909 15.26090000 9.47524672
4.58561022 0.32534546 12.77262182
5.93812250 15.80352019 11.31264781
17.02621250 13.22860841 16.34813854
9.67322735 2.90144944 5.50513988
8.39771222 4.31307598 3.34275658
8.64842292 1.35125988 7.49285747
5.94357311 1.24226634 7.42777030
7.25419772 0.30675860 9.61132442
10.19192344 2.87960571 13.23155394
7.22468103 2.91733442 9.17955585
9.18489122 5.41294072 13.46478536
8.75231642 4.12897266 11.06080726
6.28735018 1.80440463 14.19410575
6.87946285 5.70836096 1.34918450
9.84861834 8.73630753 4.68064214
7.03556249 8.46524502 1.17132802
10.92078112 10.38963392 2.69521631
8.28922869 10.14969108 3.09524623
8.66713443 7.01395695 6.58503971
7.88028969 5.46727401 8.76717415
10.14002565 10.10257871 13.82929403
10.87199863 12.68937884 13.72855922
11.34528529 11.01071159 11.66060691
8.82275988 11.93403847 12.25579303
8.85324469 6.96044219 0.05774525
6.87764563 11.25147226 1.08643398
10.28656811 14.68924533 5.57362069
10.20381439 0.20880715 5.57404618
10.69857748 16.10942993 3.18661440
8.31948438 16.00861579 4.36816177
8.84065967 13.44180051 7.58845534
6.02902127 14.09847397 7.74534543
9.79680099 15.16961481 13.84050379
7.83646629 15.00240580 9.58499591
9.36089635 0.52854772 14.14681754
8.42080967 16.45018691 11.84445233
5.80746728 12.72269779 15.63585377
11.64947793 0.18870320 0.75790703
13.23733572 2.29590428 0.49217121
16.61800974 4.10207489 4.87202671
12.64256909 3.05618183 10.03627124
0.21251783 5.13453372 11.38986637
14.53150113 4.75352919 11.34362843
11.18737101 1.81044111 15.72832777
14.28818276 7.49197755 0.97769046
12.46817399 9.30530962 0.54385943
16.44702459 11.73729238 6.02846613
0.42533389 10.61205593 3.71552298
15.61504516 6.16487651 6.23573245
11.22887143 7.83859521 6.64868850
15.28995405 11.94665039 14.44565663
16.28277561 11.61298850 12.01689747
13.67109575 12.10616949 12.14777735
14.13292381 8.39672619 15.60070656
12.21097767 6.86870663 16.55621349
14.59224025 13.00639392 7.66189301
11.74745382 13.40675609 7.50204695
12.97805567 12.04993941 9.54902259
13.53366131 14.68127121 9.42614438
15.89078149 17.17091032 13.95536643
0.49210622 16.31954286 11.96245462
15.16995996 16.08613685 11.39952405
14.21521963 13.58713442 16.15586372
11.56915522 14.25894776 15.70876048
16.92927470 4.82737231 2.16632111
1.64759227 0.98150185 16.06761256
3.94300332 10.79503513 4.49670702
0.22071878 8.04275835 10.18808681
1.75979717 7.67071849 17.04376827
16.11380832 8.81113326 9.16711473
6.99577226 0.81033930 16.44528283
5.94388799 2.98395594 16.45062969
10.72454361 3.44462410 3.34388745
8.36177216 10.16143431 10.58204443
7.05610665 13.42715977 0.42136024
10.80118439 16.94664442 12.26693898
15.38339839 4.14959954 0.47083713
16.12675057 3.82680238 13.11364786
0.61099104 9.59971708 6.01666076
13.34965347 10.81587315 2.37015007
12.16127063 7.69735117 8.47478620
12.59900483 6.40492535 7.31422307
13.17224478 14.37119834 4.11948865
0.56244557 15.61422891 3.10226350
13.81338124 12.22719066 4.91275607
0.91625813 1.01954029 2.45917023
1.87274964 3.66167269 0.50392925
3.26898105 4.99024171 6.01884172
2.80950734 3.01605252 7.30611952
6.00884310 6.13411311 10.70559509
16.24571995 9.82986226 0.90026490
2.42348571 8.21671292 2.62302321
2.24966874 8.33696261 6.67367022
2.92187037 11.40903115 13.72156134
5.82001354 9.66412949 11.68187376
0.60866328 8.22108046 14.59688653
0.85815839 12.65333165 2.29792318
5.89565464 14.96186094 14.26097205
2.72269953 14.53819656 11.90427068
3.10703309 11.94150276 16.39578467
10.75609241 6.13233662 3.69968169
11.32329607 5.51765273 10.78448080
8.47217700 3.92424573 15.09263112
11.21090852 11.18090135 5.67681515
5.87614034 8.42160445 7.51116749
6.82761377 5.72346102 15.49467926
6.43885191 11.52006419 9.25449055
9.40267752 12.00790245 15.66530632
16.82321138 1.09910292 5.21557019
15.22241769 1.45758136 2.67566788
14.58383161 3.36557388 8.03417921
12.34908422 1.82099353 6.57996845
11.97443973 16.80873102 9.30318797
15.92483847 5.86393101 14.51893018
13.37170099 0.91275654 14.60848696
13.59797432 9.25990755 13.06643751
11.59177109 11.41700923 16.49224588
15.16047326 15.26430802 5.87337576
12.41209332 13.95994973 2.05195737
16.70172524 13.62969776 13.15511913
2.37720112 1.04562418 1.51315496
1.05403797 3.66365653 16.09483322
3.53168629 5.65148763 4.41661498
3.93289374 2.62638652 8.58627698
5.23659060 4.96540327 9.64908752
16.57366550 8.57618827 2.06710442
3.27638402 9.26280057 1.50667089
3.21544338 8.19134638 8.12362915
4.09050995 11.97651012 12.51941442
7.17941103 9.37570197 12.70319674
17.04726533 9.65306621 15.35953983
2.49777505 12.28569706 1.87360269
4.33000782 15.55594122 14.73666606
3.59226044 14.97792415 10.45571582
3.69687355 13.42749087 17.06651929
11.46619656 5.54416476 5.17952432
11.79759819 5.77243986 12.45635850
8.90976045 3.11369770 16.63114150
9.62401611 10.91318154 6.32655662
5.29369565 7.00761437 8.32823019
7.29802644 7.33963938 15.09221866
6.03400472 12.88425054 10.27916600
8.29131499 12.76438072 14.58985246
15.12642365 0.65666880 5.33728117
16.31456399 2.79042104 2.37762009
15.12473541 2.47889210 9.42889936
11.59932515 3.13765677 7.43427615
12.11735034 0.48629221 10.77532391
14.36116064 6.00677935 13.76572773
13.22048190 16.57419107 15.35302403
15.04003413 9.06769550 12.08608794
10.81388054 12.44153686 0.53327771
16.47855795 14.63011722 4.85905531
13.72130855 14.92006459 1.45847270
0.21554669 14.77277873 14.29067277
6.49530491 4.21657318 7.20117593
7.38541237 3.25787406 6.01687239
7.49782959 5.02918088 5.98692540
3.58019215 3.14489665 15.11065303
2.49327060 2.03524596 14.22212662
3.53726570 1.40531550 15.52110209
3.34867076 7.08469040 16.29656386
2.51676559 6.48303587 14.82787559
3.56767214 5.39545057 15.78298105
5.16962380 8.95662678 16.18697862
4.92474924 10.71516777 16.36790169
3.63547038 9.68498458 15.68208382
0.39363229 16.29630407 6.39555022
2.07462332 16.73977992 6.75000968
1.70459372 15.36996783 5.66492300
6.23560434 7.45995715 3.55508421
7.08684065 6.77053646 4.94946513
7.99047964 7.44277552 3.58084763
6.97308024 9.73460837 16.14870308
7.77736979 10.56031593 14.77955650
8.63924939 10.24787436 16.28074179
7.23976325 14.86682267 1.21099751
6.73018376 16.58143681 0.99432767
8.46149941 16.19586515 1.32252448
16.19144002 15.99642029 7.67870962
15.68654557 16.77703999 9.16814921
14.52723335 16.57982251 7.83856922
12.24522708 4.43235167 2.49432773
13.64073321 5.56112853 2.38256409
12.65362638 5.20189103 0.93774296
16.97476490 15.80481977 16.79298262
15.30403059 15.17371727 16.85322560
15.74986337 16.59087821 0.64442360
14.28162031 2.04785288 12.57789952
13.45535252 3.10834376 13.75077636
12.50405025 1.92279631 12.82483929
0.94053481 7.57655355 4.64717254
1.39507412 6.11007717 3.73565210
16.94636399 6.85731553 3.48805001
14.58049713 9.95964660 4.13155762
15.37172507 8.41086175 4.53559327
14.62129801 9.38760136 5.81424685
11.36274416 14.45014049 10.25397231
10.39736106 12.98118612 10.09600829
10.44892648 13.82770188 11.64090567
15.69926161 13.98881926 2.26714133
16.04768341 12.37215073 2.93405098
14.59717980 12.61533578 1.95213356
13.41678663 14.48845332 12.71123460
13.03194166 16.20878300 12.96638544
11.80060184 15.10731033 12.34394197
3.47421013 11.71366131 6.29886212
5.24675404 11.66031115 6.11423328
4.50620949 11.51704897 7.72979038
9.17627540 8.10115273 9.41901273
8.09422513 9.23921396 8.57970973
7.49541865 8.26644909 9.94836120
13.36007158 16.52585134 4.03733569
14.23758563 17.11071429 2.61178859
12.98405097 0.90881300 3.37981035
13.68414072 3.97117816 6.20387942
13.68398963 4.78135562 4.63491853
12.90221203 3.18189353 4.80545350
15.82428013 6.72017618 7.02263551
11.00887518 6.36495858 8.15092526
0.67729123 9.27154633 8.95082613
16.11945444 11.92197758 11.11038946
10.12499796 9.22247460 13.40915025
9.13161817 6.46882741 16.41430908
15.03196865 6.95607672 0.63690212
10.67228482 7.75169169 15.43805716
12.04862703 7.12170245 14.47787977
10.89223597 5.97939226 15.20641794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 92097
maximum and minimum number of plane-waves per node : 92097 92097
maximum number of plane-waves: 92097
maximum index in each direction:
IXMAX= 27 IYMAX= 28 IZMAX= 27
IXMIN= -27 IYMIN= -28 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 120 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 516877. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31762. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1167. kBytes
wavefun : 301359. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 57 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 172425 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 1270
Maximum index for augmentation-charges 980 (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 : 1600
total energy-change (2. order) : 0.6548514E+04 (-0.4741633E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -32449.10611922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.26590635
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.03865737
eigenvalues EBANDS = -3443.71817086
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6548.51427975 eV
energy without entropy = 6548.47562238 energy(sigma->0) = 6548.50139396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8188465E+04 (-0.7936190E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -32449.10611922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.26590635
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.02307981
eigenvalues EBANDS = -11632.16758523
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1639.95071218 eV
energy without entropy = -1639.97379199 energy(sigma->0) = -1639.95840545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9049529E+03 (-0.8991069E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -32449.10611922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.26590635
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01163199
eigenvalues EBANDS = -12537.10907464
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2544.90364942 eV
energy without entropy = -2544.91528141 energy(sigma->0) = -2544.90752675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2436158E+02 (-0.2428020E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -32449.10611922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.26590635
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165670
eigenvalues EBANDS = -12561.47067906
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2569.26522912 eV
energy without entropy = -2569.27688583 energy(sigma->0) = -2569.26911469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7522922E+00 (-0.7513622E+00)
number of electron 1204.0000299 magnetization
augmentation part 70.4408072 magnetization
Broyden mixing:
rms(total) = 0.10777E+02 rms(broyden)= 0.10771E+02
rms(prec ) = 0.11891E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -32449.10611922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.26590635
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165693
eigenvalues EBANDS = -12562.22297153
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2570.01752137 eV
energy without entropy = -2570.02917830 energy(sigma->0) = -2570.02140701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2734868E+03 (-0.9737665E+02)
number of electron 1204.0000262 magnetization
augmentation part 55.0268825 magnetization
Broyden mixing:
rms(total) = 0.50656E+01 rms(broyden)= 0.50630E+01
rms(prec ) = 0.52741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -34901.42934041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3134.05465753
PAW double counting = 73730.40115342 -72744.59160496
entropy T*S EENTRO = 0.02449477
eigenvalues EBANDS = -9963.42153819
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2296.53069976 eV
energy without entropy = -2296.55519453 energy(sigma->0) = -2296.53886469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1288625E+02 (-0.5340620E+01)
number of electron 1204.0000261 magnetization
augmentation part 53.7805678 magnetization
Broyden mixing:
rms(total) = 0.23494E+01 rms(broyden)= 0.23490E+01
rms(prec ) = 0.24823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
1.2526 1.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35368.90884751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.81585753
PAW double counting = 104067.17595512 -103081.20903969
entropy T*S EENTRO = 0.02359352
eigenvalues EBANDS = -9517.97345112
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2283.64445405 eV
energy without entropy = -2283.66804758 energy(sigma->0) = -2283.65231856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3944816E+01 (-0.9210879E+00)
number of electron 1204.0000263 magnetization
augmentation part 54.2566278 magnetization
Broyden mixing:
rms(total) = 0.94627E+00 rms(broyden)= 0.94617E+00
rms(prec ) = 0.10246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2494 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35626.40961743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.67440678
PAW double counting = 119027.91049543 -118042.00868799
entropy T*S EENTRO = 0.03672793
eigenvalues EBANDS = -9276.33444100
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.69963820 eV
energy without entropy = -2279.73636613 energy(sigma->0) = -2279.71188084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9187380E+00 (-0.2069831E+00)
number of electron 1204.0000261 magnetization
augmentation part 53.9045754 magnetization
Broyden mixing:
rms(total) = 0.20934E+00 rms(broyden)= 0.20923E+00
rms(prec ) = 0.25263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
2.3056 1.3629 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35896.76903044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.74328800
PAW double counting = 128830.13166470 -127845.51629175
entropy T*S EENTRO = 0.03527842
eigenvalues EBANDS = -9022.83728721
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78090019 eV
energy without entropy = -2278.81617861 energy(sigma->0) = -2278.79265966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3401940E-01 (-0.3813008E-01)
number of electron 1204.0000261 magnetization
augmentation part 53.9403417 magnetization
Broyden mixing:
rms(total) = 0.14324E+00 rms(broyden)= 0.14321E+00
rms(prec ) = 0.17391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
2.2669 1.5615 0.9984 0.9984 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35930.97354871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3209.35505641
PAW double counting = 128975.84963173 -127990.95841689
entropy T*S EENTRO = 0.03518350
eigenvalues EBANDS = -8990.55430373
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.81491959 eV
energy without entropy = -2278.85010310 energy(sigma->0) = -2278.82664743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5636457E-03 (-0.1343579E-01)
number of electron 1204.0000261 magnetization
augmentation part 53.9732167 magnetization
Broyden mixing:
rms(total) = 0.78487E-01 rms(broyden)= 0.78437E-01
rms(prec ) = 0.10602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
2.3029 2.3029 1.0555 1.0555 0.8625 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35954.26396248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.23719670
PAW double counting = 128566.33071685 -127581.30070670
entropy T*S EENTRO = 0.03501529
eigenvalues EBANDS = -8968.28409370
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.81435595 eV
energy without entropy = -2278.84937124 energy(sigma->0) = -2278.82602771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9609035E-02 (-0.4003395E-02)
number of electron 1204.0000261 magnetization
augmentation part 53.9610939 magnetization
Broyden mixing:
rms(total) = 0.36915E-01 rms(broyden)= 0.36879E-01
rms(prec ) = 0.56907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3675
2.3925 2.3925 1.0978 1.0978 0.9565 0.9565 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35980.10590056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.30008188
PAW double counting = 128320.23043409 -127335.09833081
entropy T*S EENTRO = 0.03240166
eigenvalues EBANDS = -8943.59491127
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.80474691 eV
energy without entropy = -2278.83714858 energy(sigma->0) = -2278.81554747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7257966E-02 (-0.2933857E-02)
number of electron 1204.0000261 magnetization
augmentation part 53.9488661 magnetization
Broyden mixing:
rms(total) = 0.27151E-01 rms(broyden)= 0.27133E-01
rms(prec ) = 0.41108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
2.5154 2.5154 1.1380 1.1380 0.9915 0.9915 0.7811 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35989.97102158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.67797326
PAW double counting = 128307.65948791 -127322.49915777
entropy T*S EENTRO = 0.03513141
eigenvalues EBANDS = -8934.13138026
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.79748895 eV
energy without entropy = -2278.83262036 energy(sigma->0) = -2278.80919942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6621678E-02 (-0.1175802E-02)
number of electron 1204.0000261 magnetization
augmentation part 53.9517285 magnetization
Broyden mixing:
rms(total) = 0.15547E-01 rms(broyden)= 0.15533E-01
rms(prec ) = 0.25765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.8416 2.4139 1.3741 1.0766 1.0766 0.9834 0.9834 0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -35995.45427001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.80500682
PAW double counting = 128256.75280417 -127271.54147453
entropy T*S EENTRO = 0.03645238
eigenvalues EBANDS = -8928.82086418
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.79086727 eV
energy without entropy = -2278.82731965 energy(sigma->0) = -2278.80301806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.2706430E-02 (-0.4836449E-03)
number of electron 1204.0000261 magnetization
augmentation part 53.9504781 magnetization
Broyden mixing:
rms(total) = 0.20445E-01 rms(broyden)= 0.20422E-01
rms(prec ) = 0.27205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
2.9519 2.4115 1.4959 1.0374 1.0374 1.0153 1.0153 0.9011 0.9011 0.5503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36000.02521413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.93771616
PAW double counting = 128261.44905457 -127276.22256040
entropy T*S EENTRO = 0.03533861
eigenvalues EBANDS = -8924.39397374
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78816084 eV
energy without entropy = -2278.82349945 energy(sigma->0) = -2278.79994038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5666084E-03 (-0.4697149E-03)
number of electron 1204.0000261 magnetization
augmentation part 53.9454718 magnetization
Broyden mixing:
rms(total) = 0.17371E-01 rms(broyden)= 0.17323E-01
rms(prec ) = 0.23136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
3.1371 2.4515 2.3968 1.0098 1.0098 1.1701 1.0196 1.0196 0.6751 0.6751
0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36001.86971159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.97079009
PAW double counting = 128262.31854239 -127277.08435955
entropy T*S EENTRO = 0.03710557
eigenvalues EBANDS = -8922.59143923
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78759423 eV
energy without entropy = -2278.82469981 energy(sigma->0) = -2278.79996276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1476208E-02 (-0.1495282E-03)
number of electron 1204.0000261 magnetization
augmentation part 53.9484378 magnetization
Broyden mixing:
rms(total) = 0.85639E-02 rms(broyden)= 0.85221E-02
rms(prec ) = 0.11692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
3.8893 2.5694 2.3827 1.0034 1.0034 1.1710 1.1710 0.9561 0.9561 0.8195
0.8195 0.4267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36003.48670925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.95952206
PAW double counting = 128303.27975871 -127318.03844427
entropy T*S EENTRO = 0.03559670
eigenvalues EBANDS = -8920.96732006
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78611802 eV
energy without entropy = -2278.82171472 energy(sigma->0) = -2278.79798359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2140263E-03 (-0.9353237E-04)
number of electron 1204.0000261 magnetization
augmentation part 53.9471493 magnetization
Broyden mixing:
rms(total) = 0.54743E-02 rms(broyden)= 0.54722E-02
rms(prec ) = 0.70087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
4.3831 2.6293 2.3639 0.9875 0.9875 1.0150 1.0150 1.1525 1.1525 1.0289
0.7059 0.7059 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36004.44461238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.96012280
PAW double counting = 128303.99094059 -127318.75036419
entropy T*S EENTRO = 0.03580605
eigenvalues EBANDS = -8920.00927495
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78590400 eV
energy without entropy = -2278.82171005 energy(sigma->0) = -2278.79783935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3042041E-04 (-0.4773647E-04)
number of electron 1204.0000261 magnetization
augmentation part 53.9471102 magnetization
Broyden mixing:
rms(total) = 0.25804E-02 rms(broyden)= 0.25714E-02
rms(prec ) = 0.30268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
4.4779 2.6000 2.4644 0.9294 0.9294 1.2233 1.1081 1.1081 1.0608 1.0608
0.8296 0.6993 0.6993 0.4437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36004.26378818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.93708875
PAW double counting = 128300.66528633 -127315.42612538
entropy T*S EENTRO = 0.03603374
eigenvalues EBANDS = -8920.16584692
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78587358 eV
energy without entropy = -2278.82190732 energy(sigma->0) = -2278.79788482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1041683E-04 (-0.4669722E-05)
number of electron 1204.0000261 magnetization
augmentation part 53.9467965 magnetization
Broyden mixing:
rms(total) = 0.18690E-02 rms(broyden)= 0.18656E-02
rms(prec ) = 0.23515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
4.8929 2.7210 2.4143 1.4994 0.9562 0.9562 1.1370 1.1370 1.1579 1.0450
1.0450 0.8657 0.7342 0.7342 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36004.31338074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.93402902
PAW double counting = 128305.23449300 -127319.99687047
entropy T*S EENTRO = 0.03612298
eigenvalues EBANDS = -8920.11173505
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78586316 eV
energy without entropy = -2278.82198614 energy(sigma->0) = -2278.79790415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1223265E-04 (-0.1322601E-05)
number of electron 1204.0000261 magnetization
augmentation part 53.9472593 magnetization
Broyden mixing:
rms(total) = 0.80113E-03 rms(broyden)= 0.79889E-03
rms(prec ) = 0.10936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
5.2257 2.9957 2.5641 2.1709 1.2654 1.1219 1.1219 0.9613 0.9613 1.0234
1.0234 0.9763 0.7871 0.7218 0.7218 0.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36004.21396786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.92268649
PAW double counting = 128305.30890050 -127320.07202649
entropy T*S EENTRO = 0.03602927
eigenvalues EBANDS = -8920.19895093
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78585093 eV
energy without entropy = -2278.82188020 energy(sigma->0) = -2278.79786068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.3855341E-05 (-0.9605302E-06)
number of electron 1204.0000261 magnetization
augmentation part 53.9472593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18433.87576035
-Hartree energ DENC = -36004.20400875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.91862088
PAW double counting = 128306.20105752 -127320.96525334
entropy T*S EENTRO = 0.03610080
eigenvalues EBANDS = -8920.20384226
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.78584707 eV
energy without entropy = -2278.82194787 energy(sigma->0) = -2278.79788067
--------------------------------------------------------------------------------------------------------
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 -89.5333 2 -90.0176 3 -90.3379 4 -88.7170 5 -89.6869
6 -88.9504 7 -90.0766 8 -89.3315 9 -89.2958 10 -88.8784
11 -89.1044 12 -88.8931 13 -89.4627 14 -88.7809 15 -88.6151
16 -89.8992 17 -89.9503 18 -90.1804 19 -91.0505 20 -89.6457
21 -88.6654 22 -89.5331 23 -89.0428 24 -88.2527 25 -90.1772
26 -89.1027 27 -89.3400 28 -90.1226 29 -89.1943 30 -89.2609
31 -87.8757 32 -89.1952 33 -89.3778 34 -89.1708 35 -90.0352
36 -88.9071 37 -88.5832 38 -89.3035 39 -87.9115 40 -90.6982
41 -91.3714 42 -90.9960 43 -90.1564 44 -88.9810 45 -89.9135
46 -89.2387 47 -90.1723 48 -88.5987 49 -90.5448 50 -89.1944
51 -88.9480 52 -89.3607 53 -88.6523 54 -89.4176 55 -89.5135
56 -89.3180 57 -89.2662 58 -89.0147 59 -89.0886 60 -89.4274
61 -89.5062 62 -89.4993 63 -89.7563 64 -89.8255 65 -88.1063
66 -90.4654 67 -90.2414 68 -89.3436 69 -89.8713 70 -54.0752
71 -54.2861 72 -52.8819 73 -53.4602 74 -52.9316 75 -53.3591
76 -53.1143 77 -53.1138 78 -54.7888 79 -52.7402 80 -52.9916
81 -53.4098 82 -53.2629 83 -52.9201 84 -52.8765 85 -53.1096
86 -53.2376 87 -52.3791 88 -52.5663 89 -53.7013 90 -53.1339
91 -52.8629 92 -53.4194 93 -51.7814 94 -53.4210 95 -54.2482
96 -52.9178 97 -53.4728 98 -53.1593 99 -53.4145 100 -53.3219
101 -54.4358 102 -53.1817 103 -53.1052 104 -53.1816 105 -53.3976
106 -53.3895 107 -52.6129 108 -52.9247 109 -52.7656 110 -52.5513
111 -53.1700 112 -52.4518 113 -51.5372 114 -54.5302 115 -52.8715
116 -53.7906 117 -53.2128 118 -52.7217 119 -53.3913 120 -52.9121
121 -52.8167 122 -53.1865 123 -52.6925 124 -53.1465 125 -52.6821
126 -53.6434 127 -53.4314 128 -54.1389 129 -75.3091 130 -75.0673
131 -75.3368 132 -75.4354 133 -75.0818 134 -75.3870 135 -74.9501
136 -75.2838 137 -75.7268 138 -76.5041 139 -75.1837 140 -74.9445
141 -75.5933 142 -75.5883 143 -74.6190 144 -75.7010 145 -75.9778
146 -75.6549 147 -75.9806 148 -77.2877 149 -76.1129 150 -75.5638
151 -75.5444 152 -75.3528 153 -75.1171 154 -75.2387 155 -75.5704
156 -75.5528 157 -75.3075 158 -75.6745 159 -75.6093 160 -75.4503
161 -74.4861 162 -75.1901 163 -71.8366 164 -74.5468 165 -75.0335
166 -75.0144 167 -75.3240 168 -74.8275 169 -75.4127 170 -75.0225
171 -75.2834 172 -74.9346 173 -75.2490 174 -74.8865 175 -75.1602
176 -75.1342 177 -74.7138 178 -73.4578 179 -76.0572 180 -76.0092
181 -76.1272 182 -77.2637 183 -75.6709 184 -75.5581 185 -75.1676
186 -75.4114 187 -75.1119 188 -75.4161 189 -74.1463 190 -75.8560
191 -76.5237 192 -75.7286 193 -74.9384 194 -75.5434 195 -75.0805
196 -75.4546 197 -75.4980 198 -75.4189 199 -75.4951 200 -75.3909
201 -75.2936 202 -75.1549 203 -75.4876 204 -75.4300 205 -75.4463
206 -75.3972 207 -75.2139 208 -75.6568 209 -75.6226 210 -75.4050
211 -75.4365 212 -75.5464 213 -75.4073 214 -75.3653 215 -75.5472
216 -75.1667 217 -36.8063 218 -35.8476 219 -35.1548 220 -37.0096
221 -35.7966 222 -37.1025 223 -35.1774 224 -35.0864 225 -35.4896
226 -34.9349 227 -33.8510 228 -35.3272 229 -37.6517 230 -35.2612
231 -35.4492 232 -35.4317 233 -36.6806 234 -36.6691 235 -35.6172
236 -36.0375 237 -35.4167 238 -37.6671 239 -37.9988 240 -36.9359
241 -37.1771 242 -36.7354 243 -37.0914 244 -37.0029 245 -37.0360
246 -36.5748 247 -36.8090 248 -37.2535 249 -37.0820 250 -36.5651
251 -36.8898 252 -36.8802 253 -37.0979 254 -36.2872 255 -36.2020
256 -36.8825 257 -36.9957 258 -36.4729 259 -37.1369 260 -35.9632
261 -37.3630 262 -38.0637 263 -36.8670 264 -37.2853 265 -37.0011
266 -37.1319 267 -37.1903 268 -37.0307 269 -36.8245 270 -37.2082
271 -37.2885 272 -36.9564 273 -37.7426 274 -37.9548 275 -36.9875
276 -37.2072 277 -36.8857 278 -37.2377 279 -36.9741 280 -37.0704
281 -36.4970 282 -36.6047 283 -37.2340 284 -37.0883 285 -36.7294
286 -36.8291 287 -36.8264 288 -37.1242 289 -36.2562 290 -36.6832
291 -36.8895 292 -37.0356 293 -36.4026 294 -37.0746 295 -36.0230
296 -37.4094 297 -38.2565 298 -36.9441 299 -37.1139 300 -36.9527
301 -37.1485 302 -37.2735 303 -37.0303 304 -36.9834 305 -37.1896
306 -37.4204 307 -37.1851 308 -36.5989 309 -36.5495 310 -36.6715
311 -36.7780 312 -36.7507 313 -36.8145 314 -36.6149 315 -36.6434
316 -36.6549 317 -36.3028 318 -36.1638 319 -36.5131 320 -37.0736
321 -36.9618 322 -37.1530 323 -36.3396 324 -36.4601 325 -36.4148
326 -35.4744 327 -35.4773 328 -35.4646 329 -37.6368 330 -38.0530
331 -38.0264 332 -36.8558 333 -36.7339 334 -36.8489 335 -37.5946
336 -37.4520 337 -37.2116 338 -37.1439 339 -37.1228 340 -37.3070
341 -36.5360 342 -36.6244 343 -36.4943 344 -37.1592 345 -37.2290
346 -37.2669 347 -36.6711 348 -36.6699 349 -36.6582 350 -36.6769
351 -36.6024 352 -36.5430 353 -36.9966 354 -36.9476 355 -36.9299
356 -36.5402 357 -36.6409 358 -36.5116 359 -36.8537 360 -36.8701
361 -37.0065 362 -36.4727 363 -36.5312 364 -36.5432 365 -37.4138
366 -37.6261 367 -37.5216 368 -37.1672 369 -37.2016 370 -37.3385
371 -39.2109 372 -36.7318 373 -37.0135 374 -39.7635 375 -39.5229
376 -38.9823 377 -39.7446 378 -36.3707 379 -36.5560 380 -36.2561
E-fermi : 0.5395 XC(G=0): -7.1830 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6518 2.00000
2 -21.2120 2.00000
3 -20.6549 2.00000
4 -20.5247 2.00000
5 -20.5081 2.00000
6 -20.3979 2.00000
7 -20.3302 2.00000
8 -20.2379 2.00000
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756 6.7101 0.00000
757 6.7247 0.00000
758 6.7383 0.00000
759 6.7503 0.00000
760 6.7623 0.00000
761 6.7693 0.00000
762 6.7909 0.00000
763 6.8045 0.00000
764 6.8148 0.00000
765 6.8282 0.00000
766 6.8314 0.00000
767 6.8523 0.00000
768 6.8588 0.00000
769 6.8911 0.00000
770 6.9061 0.00000
771 6.9211 0.00000
772 6.9285 0.00000
773 6.9316 0.00000
774 6.9439 0.00000
775 6.9676 0.00000
776 6.9796 0.00000
777 6.9905 0.00000
778 7.0018 0.00000
779 7.0148 0.00000
780 7.0399 0.00000
781 7.0480 0.00000
782 7.0652 0.00000
783 7.0702 0.00000
784 7.0884 0.00000
785 7.0995 0.00000
786 7.1106 0.00000
787 7.1180 0.00000
788 7.1461 0.00000
789 7.1582 0.00000
790 7.1620 0.00000
791 7.1782 0.00000
792 7.1951 0.00000
793 7.2104 0.00000
794 7.2238 0.00000
795 7.2420 0.00000
796 7.2869 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
19.126 26.689 0.002 0.012 -0.014 0.005 0.022 -0.026
26.689 37.247 0.003 0.016 -0.019 0.006 0.030 -0.036
0.002 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.976
0.005 0.006 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.871 0.001
-0.026 -0.036 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
7.412 -3.286 0.102 -1.004 -1.047 -0.043 0.393 0.450
-3.286 1.602 -0.099 0.569 0.849 0.035 -0.212 -0.329
0.102 -0.099 3.247 0.097 -0.271 -0.826 -0.020 0.061
-1.004 0.569 0.097 3.608 0.603 -0.020 -0.931 -0.296
-1.047 0.849 -0.271 0.603 4.387 0.061 -0.292 -1.321
-0.043 0.035 -0.826 -0.020 0.061 0.219 0.003 -0.012
0.393 -0.212 -0.020 -0.931 -0.292 0.003 0.256 0.123
0.450 -0.329 0.061 -0.296 -1.321 -0.012 0.123 0.416
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5108.63337 -8324.84950 -5001.03154 654.21830 -1738.06242 940.16598
Hartree 13066.74741 10455.83878 12481.60417 422.88159 -1740.22779 451.05390
E(xc) -4963.51226 -4964.69202 -4962.15522 1.44954 0.61266 1.38756
Local -22904.04857-17124.97299-22350.72691 -1043.47201 3530.54972 -1316.27709
n-local -576.68275 -582.70773 -543.81731 -12.24966 -4.06936 6.72000
augment 254.59134 256.38993 246.08293 0.62168 -2.23640 -5.07834
Kinetic 19025.91359 19088.68494 18889.66688 -20.40413 -36.91287 -105.14796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -201.0170836 -191.7010548 -235.7694815 3.0453130 9.6535373 -27.1759589
in kB -63.5309158 -60.5866096 -74.5143189 0.9624631 3.0509748 -8.5888897
external PRESSURE = -66.2106147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.154E+02 0.189E+02 0.256E+02 0.174E-12 -.412E-12 -.159E-11 0.155E+02 -.190E+02 -.255E+02 0.115E-01 0.236E-01 -.844E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68466 1.48643 17.06824 0.008123 0.050950 0.005862
4.51150 1.48127 6.59233 -0.010302 0.011404 -0.111597
16.87420 4.74595 0.68769 0.020635 0.109603 -0.072926
5.33641 4.14251 5.05522 -0.078963 -0.062785 0.029592
1.69997 1.82161 9.00525 0.003760 -0.002921 0.121723
4.82067 1.80597 13.45774 -0.030740 -0.067955 -0.142400
1.63925 4.68949 10.61196 -0.015143 -0.092502 -0.111690
4.62632 4.63897 11.99259 0.010221 -0.122246 0.104637
0.30381 7.92286 17.00596 -0.033724 -0.041273 0.030218
4.34643 7.16481 6.15009 -0.011417 -0.012464 -0.083203
1.16400 10.28371 2.23075 0.008349 0.022277 -0.012073
4.20876 9.53522 3.76133 0.004409 -0.007496 0.075747
1.47980 6.47496 7.93706 -0.033395 0.005309 -0.005681
4.95589 6.87159 14.42605 -0.029267 0.076979 -0.092776
5.08421 10.02827 13.86008 -0.018558 -0.024026 -0.001961
1.38300 13.31757 0.05071 0.017296 0.007005 0.032062
4.49233 13.84654 7.05465 -0.010934 -0.089467 -0.048312
1.69033 15.96178 2.19544 0.000874 -0.007481 -0.063437
4.13490 16.06372 4.65178 0.033485 0.000444 0.121459
1.47569 14.66655 7.97879 -0.030919 0.006968 -0.022848
4.43286 13.08923 14.78764 0.059827 -0.018530 0.004558
1.60950 16.26475 10.72511 0.015533 0.061367 -0.092978
4.64778 15.94471 12.37554 -0.001466 0.122361 0.061540
6.90813 2.11398 15.69508 -0.025754 -0.043730 0.048124
9.98286 1.60307 6.54146 -0.013790 -0.001973 -0.105725
7.06015 5.25837 2.94534 0.000966 0.043053 0.058758
9.74594 4.07824 4.28077 0.007714 0.023065 0.048556
7.27072 1.46157 8.43262 -0.007636 0.041731 0.114882
9.88094 2.04773 14.61979 -0.030681 -0.141592 -0.025186
7.52194 4.35745 9.99615 -0.068424 -0.041942 -0.156522
9.80674 4.39351 12.43706 0.074918 -0.197475 -0.104592
7.22350 7.03302 0.32936 -0.031835 0.080504 0.120078
9.98476 7.38446 5.65955 0.005951 0.041161 -0.089559
6.98703 9.93437 2.01712 -0.011683 0.091919 -0.161421
9.74063 10.21975 3.88835 -0.007523 -0.090423 0.017235
7.64958 6.88721 7.90110 0.023375 -0.013138 0.059267
7.64083 11.23081 11.31835 0.038422 -0.002895 0.008472
10.27147 11.42987 12.86404 0.017783 0.021977 0.157160
7.18770 12.25148 16.60662 0.138141 0.031346 -0.018924
10.24602 13.31264 6.58882 -0.002889 0.062599 -0.035635
7.11938 16.04715 3.33389 0.002886 0.009041 -0.026898
9.99259 16.06324 4.69956 0.007010 0.001180 0.111392
7.47233 13.71220 8.61843 0.008797 0.061643 0.071955
10.23081 13.85663 14.77445 -0.099821 -0.084099 -0.049882
7.35876 16.22081 10.60444 0.003621 -0.002115 -0.108939
9.58727 16.58506 13.01496 0.015662 -0.091035 0.144384
12.33986 1.15684 16.71880 0.008859 -0.022691 0.060986
15.96938 1.32062 7.52923 -0.026811 -0.078484 0.033815
14.07044 3.26911 1.48992 -0.066205 0.017303 -0.023986
15.38486 3.00709 4.65622 0.058745 0.015371 0.041431
12.91586 1.80620 8.96282 -0.005562 0.012971 0.061501
15.45919 0.15050 15.57599 0.061992 -0.009757 0.065989
13.02828 3.88402 11.43440 0.048414 -0.069814 -0.013919
15.90136 5.04142 12.26798 0.018191 -0.026309 0.044872
13.26609 8.06315 16.96547 -0.080717 0.036097 0.060137
16.99828 5.54582 5.58003 -0.056969 -0.079928 -0.054387
12.13509 10.60793 1.53900 0.007394 -0.020868 -0.078853
16.79842 10.35911 5.16333 -0.023986 0.083948 0.075821
15.29562 8.21109 14.39380 -0.006935 -0.006722 -0.027256
12.36219 12.20202 11.09761 -0.073120 -0.006782 0.041206
14.92915 11.32549 12.94190 -0.019453 -0.045771 0.015713
12.62952 13.64089 16.83004 -0.044023 -0.033057 -0.001556
16.03663 13.14169 6.80062 0.043368 -0.065727 -0.085226
11.95366 16.34173 2.01723 0.015158 -0.024165 -0.046507
14.35983 13.48421 4.31030 -0.046449 -0.027149 0.025490
13.17720 13.32320 8.49023 0.009357 0.012999 0.095032
15.66394 13.34933 15.27647 -0.035776 -0.077993 -0.039885
13.64209 15.85133 10.68101 -0.019869 -0.024437 -0.046989
16.18697 16.02986 12.73762 -0.008305 -0.013658 0.053258
1.37115 0.56975 1.55343 0.011043 -0.007549 0.015872
0.90524 3.43225 0.01711 -0.031986 -0.030373 0.007240
4.03715 5.45612 5.37802 0.032075 0.018946 0.040556
3.22559 2.15364 7.87299 -0.014875 0.084942 -0.025466
5.82191 5.04491 10.58592 0.038836 0.109956 0.017182
17.05121 9.16075 1.25780 -0.028831 0.000958 -0.004908
2.78282 9.26054 2.49865 -0.051608 -0.090483 0.020401
2.83215 7.60292 7.26797 -0.041117 0.024303 -0.000565
17.14584 8.43143 9.18121 0.056403 -0.018506 -0.046735
3.99545 11.61553 13.55770 0.031406 0.003994 0.022006
6.45212 10.17645 12.44552 0.023521 -0.088217 -0.009984
16.95311 8.54729 15.28121 0.012940 0.106940 0.007158
1.45292 12.09026 1.55356 -0.029919 0.004692 0.026005
4.82172 14.88318 14.00032 -0.031351 0.030451 0.019071
3.14767 15.41374 11.37019 -0.035443 -0.050353 0.009605
3.04972 13.04624 16.24700 0.001007 -0.122800 0.029059
10.48834 5.79021 4.72094 -0.027870 -0.005294 0.005686
11.52833 4.98057 11.72994 -0.016795 0.050656 0.049280
8.57066 2.93389 15.59717 0.004058 0.077314 -0.082136
10.16031 11.51960 5.56888 -0.005689 -0.046723 0.027628
5.82364 7.31137 7.40026 0.009579 0.118801 0.028086
6.50884 6.78303 15.63866 0.065356 -0.108619 -0.038571
6.90080 12.32625 9.86550 -0.029106 -0.010051 -0.026408
8.82336 12.94800 15.55062 -0.011593 -0.099241 0.061422
15.85254 1.44766 5.61640 -0.046541 0.010214 -0.042158
15.29733 2.55740 2.73970 -0.024248 -0.127970 -0.005653
14.67599 2.33351 8.42551 0.001699 0.070250 -0.042428
11.65966 2.02438 7.42473 -0.008086 0.137875 -0.001362
12.71624 0.12901 9.91268 0.002918 -0.000157 -0.018635
15.40868 6.36899 13.67402 -0.001074 -0.009669 0.009222
13.58468 0.37220 15.54825 -0.057622 -0.068746 -0.029202
11.76747 7.02715 7.69347 0.001504 0.018652 0.006014
14.68923 9.44756 13.06355 0.026663 0.051525 0.004205
11.79496 11.99641 0.26418 0.016838 -0.001666 -0.001298
15.59852 14.34421 5.45525 -0.029690 0.017104 0.047968
12.64772 14.72041 1.28265 -0.036044 -0.000762 0.050042
16.40588 14.45693 13.83336 0.005853 -0.017356 -0.049523
6.81430 4.18750 6.15354 0.090033 -0.029955 -0.022232
3.48246 2.12723 14.69307 0.021069 0.059957 0.073989
3.44269 6.43287 15.41917 0.018763 -0.075717 0.061437
4.73013 9.85189 15.72463 0.036764 -0.014402 0.065994
1.39246 15.89525 6.58199 0.040774 0.004478 0.031728
7.10033 6.86102 3.86132 -0.005351 -0.059570 -0.060570
7.65822 10.53525 15.86969 -0.084834 0.053912 0.048714
7.42128 15.92932 1.55095 -0.040609 -0.054458 -0.044360
15.57715 16.80804 8.07397 0.051467 0.056620 -0.052759
13.08054 4.77374 1.85876 0.059598 -0.026155 -0.003110
15.91434 16.08042 16.82853 -0.059993 0.002643 -0.022737
13.35733 2.61482 12.77028 -0.025981 0.012986 -0.019240
0.56274 6.62373 4.24034 0.027221 0.032051 0.045132
15.20136 9.44452 4.88091 0.036752 -0.067242 -0.044500
11.05868 13.54138 10.78121 0.038968 0.004788 -0.037156
15.24093 13.08559 2.70546 0.055018 0.026658 -0.023438
12.85688 15.34478 12.30072 0.047005 0.009680 0.060763
4.42662 12.01770 6.75071 0.008124 0.118814 0.029397
8.14598 8.24865 9.06303 -0.015767 0.025230 -0.073547
13.25987 17.10964 3.11092 -0.041629 0.074697 0.039264
13.75987 3.79556 5.12465 -0.010757 0.057839 -0.061039
11.41418 6.93835 15.36148 -0.079639 -0.022415 0.012351
4.67429 2.63844 5.41759 0.036431 0.039843 0.035547
5.78616 4.29529 3.44865 0.044543 0.050251 -0.007716
0.36421 1.71194 8.04634 -0.009030 -0.008712 0.010026
1.82066 0.52296 10.02818 -0.033026 -0.044676 -0.007342
4.78097 3.03057 12.35656 -0.007322 0.115820 0.022696
1.53498 3.15921 9.99180 0.019735 0.073442 0.005553
4.98815 5.64574 13.25808 -0.007685 0.006337 -0.015193
2.99289 4.83391 11.55270 0.010101 -0.016285 -0.004190
16.33605 1.40236 16.31365 -0.050332 -0.102612 -0.024772
16.82453 6.29541 0.10095 0.023142 -0.067298 0.046898
4.32993 8.31108 4.90518 -0.005673 -0.003437 0.003412
5.63825 9.73984 2.97709 -0.008544 -0.017829 0.012950
0.96580 5.38030 6.79712 0.022320 0.079460 0.060382
1.87734 5.71846 9.33538 -0.020753 -0.046451 0.014260
4.79978 8.33105 13.59064 0.028934 -0.038598 0.072884
0.09984 7.38929 8.19893 0.023595 0.034870 0.038876
4.29439 14.73345 5.62028 -0.007439 0.096147 -0.034431
1.66329 14.82558 0.95485 -0.010495 -0.005408 0.031065
4.09299 0.13901 5.64780 0.027386 -0.022508 -0.019826
5.63333 16.14072 3.85154 -0.030354 -0.004352 0.026692
3.02232 15.98978 3.38468 -0.001435 0.001797 0.006081
3.10033 14.16724 7.95894 -0.016488 0.001382 -0.014270
0.24723 13.54255 7.69798 0.048694 0.066127 -0.002324
1.13233 15.26090 9.47525 0.017147 0.048508 0.019031
4.58561 0.32535 12.77262 0.022287 -0.005236 0.026308
5.93812 15.80352 11.31265 0.014180 0.022204 -0.008826
17.02621 13.22861 16.34814 -0.012114 0.013244 -0.010592
9.67323 2.90145 5.50514 0.020526 -0.037348 0.010374
8.39771 4.31308 3.34276 -0.034811 0.050376 -0.005106
8.64842 1.35126 7.49286 -0.002359 0.017196 0.005926
5.94357 1.24227 7.42777 0.008735 0.014001 0.009154
7.25420 0.30676 9.61132 0.012256 -0.022742 -0.002410
10.19192 2.87961 13.23155 -0.052372 0.144482 -0.020925
7.22468 2.91733 9.17956 0.031882 -0.023164 0.002321
9.18489 5.41294 13.46479 -0.001126 -0.033041 -0.003604
8.75232 4.12897 11.06081 0.047508 0.033051 0.096148
6.28735 1.80440 14.19411 0.013758 0.018307 0.006374
6.87946 5.70836 1.34918 0.016120 0.074306 -0.035134
9.84862 8.73631 4.68064 0.003464 0.008584 0.020637
7.03556 8.46525 1.17133 0.014344 -0.058718 -0.022635
10.92078 10.38963 2.69522 0.001348 -0.000172 0.007789
8.28923 10.14969 3.09525 0.009317 -0.011748 0.012363
8.66713 7.01396 6.58504 -0.002277 -0.003832 0.016305
7.88029 5.46727 8.76717 -0.016114 0.052055 0.006508
10.14003 10.10258 13.82929 0.007805 -0.048432 -0.134698
10.87200 12.68938 13.72856 -0.020954 -0.065173 -0.070880
11.34529 11.01071 11.66061 0.046929 0.115054 -0.039036
8.82276 11.93404 12.25579 -0.020533 -0.051545 -0.036290
8.85324 6.96044 0.05775 0.022698 -0.032427 -0.039794
6.87765 11.25147 1.08643 0.000871 -0.187430 0.143074
10.28657 14.68925 5.57362 -0.019524 0.045625 -0.019683
10.20381 0.20881 5.57405 -0.021476 -0.034752 -0.011601
10.69858 16.10943 3.18661 0.012346 0.007405 0.010323
8.31948 16.00862 4.36816 0.029216 -0.000259 0.020996
8.84066 13.44180 7.58846 0.000646 0.001973 -0.002865
6.02902 14.09847 7.74535 -0.001145 -0.021880 0.004465
9.79680 15.16961 13.84050 0.012786 0.086477 -0.040505
7.83647 15.00241 9.58500 -0.061287 -0.000589 -0.002776
9.36090 0.52855 14.14682 0.063521 0.096367 -0.020266
8.42081 16.45019 11.84445 -0.004437 0.007348 -0.009721
5.80747 12.72270 15.63585 -0.078881 -0.000270 -0.052143
11.64948 0.18870 0.75791 0.045068 -0.002735 -0.007960
13.23734 2.29590 0.49217 -0.003692 0.008153 0.018247
16.61801 4.10207 4.87203 -0.022338 0.079224 0.052720
12.64257 3.05618 10.03627 0.007882 -0.034368 0.006940
0.21252 5.13453 11.38987 0.015244 -0.019574 -0.008612
14.53150 4.75353 11.34363 -0.066678 -0.038105 0.007099
11.18737 1.81044 15.72833 -0.001822 -0.003943 -0.004512
14.28818 7.49198 0.97769 0.009083 -0.015619 -0.032215
12.46817 9.30531 0.54386 0.033300 -0.019079 -0.006871
16.44702 11.73729 6.02847 -0.014293 0.021582 -0.011387
0.42533 10.61206 3.71552 -0.007322 -0.007212 -0.006582
15.61505 6.16488 6.23573 0.032988 0.004387 0.025015
11.22887 7.83860 6.64869 0.007981 -0.073029 0.034651
15.28995 11.94665 14.44566 0.023574 0.091638 0.024586
16.28278 11.61299 12.01690 -0.011011 -0.001524 -0.004515
13.67110 12.10617 12.14778 0.026290 -0.026810 0.018293
14.13292 8.39673 15.60071 -0.015848 -0.022367 0.004674
12.21098 6.86871 16.55621 0.050761 0.087827 0.015249
14.59224 13.00639 7.66189 -0.007002 0.013002 0.007823
11.74745 13.40676 7.50205 0.006331 -0.010295 0.001352
12.97806 12.04994 9.54902 0.012926 0.119979 -0.063376
13.53366 14.68127 9.42614 -0.020014 -0.043365 -0.018997
15.89078 17.17091 13.95537 0.017193 -0.080226 -0.045967
0.49211 16.31954 11.96245 -0.002978 -0.001635 0.001385
15.16996 16.08614 11.39952 -0.003243 -0.001663 0.004170
14.21522 13.58713 16.15586 0.028458 -0.001410 -0.013368
11.56916 14.25895 15.70876 0.034122 -0.030912 0.020886
16.92927 4.82737 2.16632 -0.004374 -0.001177 0.010524
1.64759 0.98150 16.06761 -0.003039 0.017451 0.005822
3.94300 10.79504 4.49671 0.010434 -0.091973 -0.029378
0.22072 8.04276 10.18809 0.000265 0.024057 -0.019231
1.75980 7.67072 17.04377 -0.004917 -0.004608 0.007336
16.11381 8.81113 9.16711 0.015466 -0.030452 -0.007538
6.99577 0.81034 16.44528 0.005692 0.092718 -0.041767
5.94389 2.98396 16.45063 0.026801 -0.033199 -0.019678
10.72454 3.44462 3.34389 -0.006030 0.020377 0.013706
8.36177 10.16143 10.58204 -0.024433 0.058672 0.013833
7.05611 13.42716 0.42136 -0.026961 -0.055723 0.006637
10.80118 16.94664 12.26694 -0.003894 -0.005070 0.003276
15.38340 4.14960 0.47084 0.006070 0.004265 0.002224
16.12675 3.82680 13.11365 -0.011616 0.071469 -0.029199
0.61099 9.59972 6.01666 -0.016947 0.032510 -0.012580
13.34965 10.81587 2.37015 0.001140 -0.005073 -0.004397
12.16127 7.69735 8.47479 -0.018071 -0.058368 -0.034906
12.59900 6.40493 7.31422 -0.034442 0.046143 0.008224
13.17224 14.37120 4.11949 0.029281 -0.033316 0.004565
0.56245 15.61423 3.10226 -0.002569 0.008174 -0.006030
13.81338 12.22719 4.91276 0.030629 0.088183 -0.025547
0.91626 1.01954 2.45917 0.007359 -0.032363 -0.012273
1.87275 3.66167 0.50393 -0.001036 -0.008847 0.000198
3.26898 4.99024 6.01884 0.010931 0.028012 -0.010840
2.80951 3.01605 7.30612 0.029938 -0.083496 0.037559
6.00884 6.13411 10.70560 -0.020883 -0.157970 -0.015302
16.24572 9.82986 0.90026 0.026481 -0.054454 0.011532
2.42349 8.21671 2.62302 0.032185 0.145024 -0.010883
2.24967 8.33696 6.67367 0.023905 -0.062777 0.032911
2.92187 11.40903 13.72156 0.001159 0.010538 -0.001957
5.82001 9.66413 11.68187 0.019601 0.026279 0.007009
0.60866 8.22108 14.59689 -0.005200 0.011733 0.008075
0.85816 12.65333 2.29792 0.016574 -0.041475 -0.015291
5.89565 14.96186 14.26097 0.000150 -0.004873 0.009004
2.72270 14.53820 11.90427 0.028090 0.090889 -0.039658
3.10703 11.94150 16.39578 -0.011564 0.156163 -0.017871
10.75609 6.13234 3.69968 -0.004294 -0.017617 0.004160
11.32330 5.51765 10.78448 0.006433 -0.035880 0.023165
8.47218 3.92425 15.09263 0.001774 -0.135479 0.065010
11.21091 11.18090 5.67682 -0.010003 0.021645 -0.002474
5.87614 8.42160 7.51117 -0.005246 -0.160740 -0.011112
6.82761 5.72346 15.49468 -0.036850 0.140005 0.018054
6.43885 11.52006 9.25449 0.026225 0.085457 0.025499
9.40268 12.00790 15.66531 -0.025379 0.110856 -0.040377
16.82321 1.09910 5.21557 -0.010359 0.020730 -0.001474
15.22242 1.45758 2.67567 0.004036 0.170923 0.003417
14.58383 3.36557 8.03418 0.015047 -0.145660 0.036595
12.34908 1.82099 6.57997 0.002735 0.004962 0.003890
11.97444 16.80873 9.30319 0.017550 0.042027 0.010944
15.92484 5.86393 14.51893 -0.010110 0.034368 -0.014188
13.37170 0.91276 14.60849 0.011675 -0.030228 0.025166
13.59797 9.25991 13.06644 -0.000090 0.012189 -0.000709
11.59177 11.41701 16.49225 0.003905 0.045921 0.021190
15.16047 15.26431 5.87338 0.037426 -0.118950 -0.031626
12.41209 13.95995 2.05196 0.006233 0.075010 -0.037616
16.70173 13.62970 13.15512 -0.019528 0.087402 0.032251
2.37720 1.04562 1.51315 -0.018593 -0.031077 0.003824
1.05404 3.66366 16.09483 -0.002319 -0.012019 0.001024
3.53169 5.65149 4.41661 0.003015 -0.012415 0.000567
3.93289 2.62639 8.58628 -0.009559 -0.023221 -0.015125
5.23659 4.96540 9.64909 -0.000393 0.000271 -0.002104
16.57367 8.57619 2.06710 0.019290 0.039826 -0.017988
3.27638 9.26280 1.50667 0.007005 0.001409 -0.003893
3.21544 8.19135 8.12363 -0.012875 -0.040886 -0.026027
4.09051 11.97651 12.51941 0.002524 -0.020444 0.008841
7.17941 9.37570 12.70320 -0.037686 0.077985 -0.019396
17.04727 9.65307 15.35954 -0.013337 -0.163537 -0.003864
2.49778 12.28570 1.87360 0.001038 -0.009002 0.000793
4.33001 15.55594 14.73667 0.009238 -0.052905 -0.025423
3.59226 14.97792 10.45572 -0.007345 0.023773 0.012292
3.69687 13.42749 17.06652 -0.006458 -0.024397 -0.014983
11.46620 5.54416 5.17952 0.000088 0.014071 0.002121
11.79760 5.77244 12.45636 0.001416 -0.068079 -0.045652
8.90976 3.11370 16.63114 0.002771 -0.008643 -0.005297
9.62402 10.91318 6.32656 0.019421 0.050054 -0.017914
5.29370 7.00761 8.32823 0.000118 0.011799 -0.004801
7.29803 7.33964 15.09222 -0.026760 -0.030369 0.019592
6.03400 12.88425 10.27917 0.024907 -0.035099 -0.009369
8.29131 12.76438 14.58985 0.023088 0.001713 -0.017355
15.12642 0.65667 5.33728 0.038175 0.078121 0.006723
16.31456 2.79042 2.37762 -0.005688 -0.005563 -0.001116
15.12474 2.47889 9.42890 0.005709 -0.003218 0.001551
11.59933 3.13766 7.43428 0.007641 -0.163015 -0.010553
12.11735 0.48629 10.77532 0.007663 -0.020593 -0.003108
14.36116 6.00678 13.76573 0.009119 0.020574 0.002538
13.22048 16.57419 15.35302 0.031589 0.134642 0.019780
15.04003 9.06770 12.08609 -0.003822 0.023617 0.006418
10.81388 12.44154 0.53328 0.011993 -0.028314 -0.003112
16.47856 14.63012 4.85906 -0.007605 -0.014048 0.005364
13.72131 14.92006 1.45847 0.004611 -0.005095 0.000874
0.21555 14.77278 14.29067 -0.009321 -0.017452 0.004823
6.49530 4.21657 7.20118 0.001477 -0.001085 0.002798
7.38541 3.25787 6.01687 -0.046788 0.117692 0.014742
7.49783 5.02918 5.98693 -0.053237 -0.088485 0.009894
3.58019 3.14490 15.11065 -0.009894 -0.144450 -0.042622
2.49327 2.03525 14.22213 0.002964 0.004228 0.007461
3.53727 1.40532 15.52110 -0.001192 0.066122 -0.044701
3.34867 7.08469 16.29656 0.003616 -0.045262 -0.038223
2.51677 6.48304 14.82788 -0.000796 0.002439 -0.002838
3.56767 5.39545 15.78298 -0.018060 0.147156 -0.036467
5.16962 8.95663 16.18698 -0.031455 0.111815 -0.039261
4.92475 10.71517 16.36790 -0.007417 -0.093051 -0.058274
3.63547 9.68498 15.68208 -0.001817 0.007916 0.003547
0.39363 16.29630 6.39555 0.015388 -0.020891 0.001582
2.07462 16.73978 6.75001 -0.045403 -0.094705 -0.008675
1.70459 15.36997 5.66492 -0.007774 0.032338 0.026133
6.23560 7.45996 3.55508 0.028222 -0.046465 0.007332
7.08684 6.77054 4.94947 -0.000171 0.000953 -0.000646
7.99048 7.44278 3.58085 -0.027442 -0.043316 0.007289
6.97308 9.73461 16.14870 0.058763 0.072232 -0.024655
7.77737 10.56032 14.77956 0.007427 -0.017267 -0.007224
8.63925 10.24787 16.28074 -0.000595 0.016976 -0.007158
7.23976 14.86682 1.21100 0.009441 0.088763 0.012787
6.73018 16.58144 0.99433 0.028550 -0.051333 0.027171
8.46150 16.19587 1.32252 -0.004626 -0.010306 0.000936
16.19144 15.99642 7.67871 -0.041229 0.090333 0.025148
15.68655 16.77704 9.16815 0.001244 0.000496 0.000902
14.52723 16.57982 7.83857 0.001747 0.007225 0.002168
12.24523 4.43235 2.49433 0.006952 0.018549 -0.005994
13.64073 5.56113 2.38256 -0.029572 -0.079888 -0.034166
12.65363 5.20189 0.93774 0.008673 -0.023373 0.014252
16.97476 15.80482 16.79298 -0.003160 0.009195 0.001354
15.30403 15.17372 16.85323 0.045488 0.111920 -0.009917
15.74986 16.59088 0.64442 0.008654 -0.031824 -0.018253
14.28162 2.04785 12.57790 -0.028253 0.040939 0.002243
13.45535 3.10834 13.75078 0.000480 -0.036353 -0.022762
12.50405 1.92280 12.82484 0.047339 0.057277 -0.004248
0.94053 7.57655 4.64717 -0.034382 -0.122391 -0.032053
1.39507 6.11008 3.73565 -0.019818 0.036753 0.010311
16.94636 6.85732 3.48805 0.003898 -0.009623 -0.000238
14.58050 9.95965 4.13156 0.014593 -0.028942 0.018117
15.37173 8.41086 4.53559 -0.017397 0.145603 0.035671
14.62130 9.38760 5.81425 -0.000638 0.005206 0.002383
11.36274 14.45014 10.25397 -0.023772 -0.119610 0.043469
10.39736 12.98119 10.09601 0.016663 0.042456 0.020515
10.44893 13.82770 11.64091 0.006256 -0.015820 -0.006897
15.69926 13.98882 2.26714 -0.035692 -0.108026 0.031521
16.04768 12.37215 2.93405 -0.038767 0.063341 -0.012309
14.59718 12.61534 1.95213 0.010802 0.028710 0.015094
13.41679 14.48845 12.71123 -0.037697 0.089462 -0.031812
13.03194 16.20878 12.96639 -0.011567 -0.093853 -0.044632
11.80060 15.10731 12.34394 -0.000034 0.009822 -0.001475
3.47421 11.71366 6.29886 0.007869 0.015843 0.000956
5.24675 11.66031 6.11423 -0.008078 0.022905 0.005237
4.50621 11.51705 7.72979 -0.001658 0.028421 -0.022381
9.17628 8.10115 9.41901 0.001998 0.010912 0.004385
8.09423 9.23921 8.57971 0.003337 -0.135541 0.044299
7.49542 8.26645 9.94836 -0.002854 0.004475 0.007641
13.36007 16.52585 4.03734 -0.000503 0.037010 -0.031175
14.23759 17.11071 2.61179 0.002999 0.001907 -0.005882
12.98405 0.90881 3.37981 0.030870 -0.150253 -0.028210
13.68414 3.97118 6.20388 -0.001212 -0.008344 -0.002735
13.68399 4.78136 4.63492 0.003825 -0.133929 0.049756
12.90221 3.18189 4.80545 0.026600 0.047678 0.018168
15.82428 6.72018 7.02264 -0.001733 -0.037359 -0.048396
11.00888 6.36496 8.15093 0.026873 0.054134 -0.023654
0.67729 9.27155 8.95083 -0.041495 -0.099951 0.006595
16.11945 11.92198 11.11039 0.000963 -0.006557 0.017684
10.12500 9.22247 13.40915 0.009142 0.205438 0.060180
9.13162 6.46883 16.41431 -0.023559 0.031526 0.057684
15.03197 6.95608 0.63690 -0.039379 0.024488 0.013729
10.67228 7.75169 15.43806 0.040455 -0.080447 -0.010009
12.04863 7.12170 14.47788 -0.001608 -0.005862 -0.003639
10.89224 5.97939 15.20642 0.050207 0.120846 0.025988
-----------------------------------------------------------------------------------
total drift: 0.065198 -0.064802 0.069999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7858470717 eV
energy without entropy= -2278.8219478722 energy(sigma->0) = -2278.79788067
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3632008E-01 (-0.9897756E+00)
number of electron 1204.0000251 magnetization
augmentation part 54.0134509 magnetization
free energy = -0.227874953084E+04 energy without entropy= -0.227878315252E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1927277E-01 (-0.3680251E-01)
number of electron 1204.0000250 magnetization
augmentation part 54.0071280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
0.9179
free energy = -0.227876880362E+04 energy without entropy= -0.227879695215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1195457E-01 (-0.2209951E-02)
number of electron 1204.0000250 magnetization
augmentation part 54.0052315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
1.0512 1.6342
free energy = -0.227875684905E+04 energy without entropy= -0.227878079694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.8218173E-02 (-0.2036647E-02)
number of electron 1204.0000250 magnetization
augmentation part 54.0035652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
1.8166 0.9468 0.9468
free energy = -0.227874863087E+04 energy without entropy= -0.227877205268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8844721E-03 (-0.1008066E-02)
number of electron 1204.0000250 magnetization
augmentation part 54.0036112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
2.0499 0.9947 0.9947 0.7183
free energy = -0.227874774640E+04 energy without entropy= -0.227877114906E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6533813E-03 (-0.2071746E-03)
number of electron 1204.0000250 magnetization
augmentation part 54.0034782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.2950 1.1284 1.1284 0.8635 0.8635
free energy = -0.227874709302E+04 energy without entropy= -0.227877049592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.5943260E-03 (-0.2335626E-04)
number of electron 1204.0000250 magnetization
augmentation part 54.0037800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.5226 1.6184 1.0025 1.0025 1.0709 0.8257
free energy = -0.227874649869E+04 energy without entropy= -0.227876989859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3202248E-03 (-0.4692747E-04)
number of electron 1204.0000250 magnetization
augmentation part 54.0035147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
3.0752 2.0237 0.9230 0.9230 1.2301 0.9284 0.7625
free energy = -0.227874617847E+04 energy without entropy= -0.227876958556E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.9005399E-04 (-0.3125101E-04)
number of electron 1204.0000250 magnetization
augmentation part 54.0035976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
3.4169 2.1988 1.4108 0.9961 0.9961 1.0673 0.8052 0.8052
free energy = -0.227874608841E+04 energy without entropy= -0.227876949535E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1512960E-04 (-0.2775616E-04)
number of electron 1204.0000250 magnetization
augmentation part 54.0036505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
3.4471 2.3142 0.9963 0.9963 1.2414 1.2414 0.8105 0.8105 0.4261
free energy = -0.227874610354E+04 energy without entropy= -0.227876951001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.3490728E-05 (-0.1133063E-05)
number of electron 1204.0000250 magnetization
augmentation part 54.0036505 magnetization
free energy = -0.227874610005E+04 energy without entropy= -0.227876950646E+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 -89.5452 2 -90.0398 3 -90.3268 4 -88.7332 5 -89.7136
6 -88.9816 7 -90.0315 8 -89.2744 9 -89.3021 10 -88.8708
11 -89.1033 12 -88.8941 13 -89.4303 14 -88.7327 15 -88.6435
16 -89.9120 17 -89.9764 18 -90.1756 19 -91.0440 20 -89.6423
21 -88.6963 22 -89.5173 23 -89.0677 24 -88.2080 25 -90.1645
26 -89.0781 27 -89.3525 28 -90.1241 29 -89.1371 30 -89.2256
31 -87.6356 32 -89.1374 33 -89.3800 34 -89.1886 35 -90.0341
36 -88.8714 37 -88.5956 38 -89.3905 39 -88.1071 40 -90.7013
41 -91.4425 42 -90.9985 43 -90.1660 44 -89.1767 45 -89.9201
46 -89.2665 47 -90.1543 48 -88.5892 49 -90.5273 50 -89.2004
51 -88.9195 52 -89.3468 53 -88.5661 54 -89.3919 55 -89.4908
56 -89.3178 57 -89.3041 58 -89.0301 59 -89.0807 60 -89.4461
61 -89.5183 62 -89.5420 63 -89.7746 64 -89.8300 65 -88.1134
66 -90.4293 67 -90.2167 68 -89.3446 69 -89.8283 70 -54.0735
71 -54.2899 72 -52.8936 73 -53.4544 74 -52.8608 75 -53.3498
76 -53.1006 77 -53.0842 78 -54.7594 79 -52.7664 80 -52.9958
81 -53.3893 82 -53.2724 83 -52.9494 84 -52.8615 85 -53.1153
86 -53.2451 87 -52.2269 88 -52.4712 89 -53.6935 90 -53.0874
91 -52.7700 92 -53.4198 93 -52.0386 94 -53.4128 95 -54.2193
96 -52.8860 97 -53.4296 98 -53.1505 99 -53.3969 100 -53.2872
101 -54.3918 102 -53.1886 103 -53.1673 104 -53.1822 105 -53.4195
106 -53.3564 107 -52.5906 108 -52.9039 109 -52.7178 110 -52.5697
111 -53.1664 112 -52.4446 113 -51.6982 114 -54.6085 115 -52.8781
116 -53.7797 117 -53.2005 118 -52.6624 119 -53.3764 120 -52.9063
121 -52.8334 122 -53.1799 123 -52.6838 124 -53.1835 125 -52.6475
126 -53.6232 127 -53.4091 128 -54.0677 129 -75.3763 130 -75.0546
131 -75.3190 132 -75.4929 133 -75.1232 134 -75.4319 135 -74.8967
136 -75.2074 137 -75.7392 138 -76.5421 139 -75.2069 140 -74.9317
141 -75.5698 142 -75.5592 143 -74.6489 144 -75.6875 145 -76.0127
146 -75.6812 147 -76.0263 148 -77.3152 149 -76.0789 150 -75.5609
151 -75.5584 152 -75.3530 153 -75.2120 154 -75.2318 155 -75.5511
156 -75.5720 157 -75.2944 158 -75.6373 159 -75.5881 160 -75.4879
161 -74.3637 162 -75.2343 163 -71.4213 164 -74.3939 165 -74.9878
166 -74.9757 167 -75.3707 168 -74.8626 169 -75.4164 170 -75.0168
171 -75.2414 172 -74.9301 173 -75.3473 174 -75.0708 175 -75.2007
176 -75.1905 177 -74.6450 178 -73.5902 179 -76.0986 180 -76.0428
181 -76.1047 182 -77.2927 183 -75.6671 184 -75.5584 185 -75.3041
186 -75.4706 187 -75.1525 188 -75.3853 189 -74.2456 190 -75.8762
191 -76.5241 192 -75.7816 193 -74.9097 194 -75.4967 195 -75.0270
196 -75.4038 197 -75.4904 198 -75.4716 199 -75.5715 200 -75.3778
201 -75.2911 202 -75.1315 203 -75.5087 204 -75.4195 205 -75.4546
206 -75.3569 207 -75.1776 208 -75.6228 209 -75.5964 210 -75.4069
211 -75.4535 212 -75.5245 213 -75.3566 214 -75.3303 215 -75.5473
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276 -37.2147 277 -36.8128 278 -37.2511 279 -36.9513 280 -37.0622
281 -36.5183 282 -36.6727 283 -37.3193 284 -37.0991 285 -36.7949
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371 -39.2552 372 -36.7073 373 -37.0472 374 -39.7693 375 -39.7776
376 -38.9784 377 -39.7891 378 -36.3800 379 -36.4699 380 -36.2430
E-fermi : 0.9232 XC(G=0): -7.1799 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5153.17396 -8214.42738 -5015.53016 662.64556 -1741.75014 936.46920
Hartree 13074.80363 10479.64679 12493.13044 424.03830 -1740.39377 450.46036
E(xc) -4965.05410 -4966.73534 -4963.80145 1.43610 0.60784 1.38107
Local -22874.72280-17243.74272-22351.10050 -1052.34360 3534.88930 -1312.26990
n-local -583.49658 -579.38024 -548.09290 -11.89395 -4.11017 6.68211
augment 255.06602 255.87757 246.33124 0.61332 -2.27879 -5.04773
Kinetic 19039.07483 19093.97476 18900.03664 -20.61492 -37.17992 -104.50818
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -202.8954319 -170.1790230 -234.4191540 3.8808170 9.7843452 -26.8330631
in kB -64.1245627 -53.7846285 -74.0875515 1.2265219 3.0923163 -8.4805184
external PRESSURE = -63.9989142 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
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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-----------------------------------------------------------------------------------------------
-.170E+02 0.187E+02 0.279E+02 0.227E-12 0.163E-12 -.428E-12 0.171E+02 -.187E+02 -.278E+02 -.353E-01 -.327E-01 -.238E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68506 1.48889 17.06852 -0.044424 -0.002472 -0.009768
4.51100 1.48182 6.58695 0.036080 -0.027535 0.119166
16.87520 4.75124 0.68417 -0.005884 -0.145416 0.093762
5.33260 4.13948 5.05665 0.147754 0.109798 -0.034073
1.70015 1.82147 9.01113 -0.055358 0.039982 -0.083204
4.81919 1.80269 13.45087 0.089219 0.174130 0.178559
1.63851 4.68502 10.60657 0.064215 0.147695 0.152841
4.62681 4.63308 11.99763 0.001480 0.256748 -0.103932
0.30218 7.92087 17.00742 -0.000072 0.016117 -0.011989
4.34588 7.16421 6.14607 0.014211 0.023699 0.093117
1.16440 10.28478 2.23016 -0.015347 -0.028754 0.013944
4.20897 9.53486 3.76499 0.010017 -0.078342 -0.088179
1.47819 6.47521 7.93678 0.032254 0.028377 0.085769
4.95448 6.87530 14.42157 0.039192 -0.176626 0.089155
5.08332 10.02711 13.85999 -0.003192 -0.034958 0.009841
1.38384 13.31791 0.05226 -0.051027 -0.011099 -0.010349
4.49181 13.84223 7.05232 -0.008196 0.174834 0.036096
1.69037 15.96142 2.19238 -0.000271 0.029461 0.070026
4.13652 16.06375 4.65764 -0.085421 0.024297 -0.152842
1.47420 14.66688 7.97769 0.039132 0.044718 0.049032
4.43575 13.08833 14.78786 -0.160908 0.035477 -0.095796
1.61024 16.26771 10.72063 -0.053866 -0.098524 0.146060
4.64771 15.95061 12.37851 -0.009769 -0.125685 -0.113140
6.90689 2.11187 15.69741 0.071696 0.131370 -0.088858
9.98220 1.60298 6.53636 -0.010172 -0.007437 0.101206
7.06020 5.26044 2.94817 -0.003625 -0.002595 -0.125614
9.74631 4.07935 4.28311 -0.062029 0.009209 -0.030151
7.27035 1.46358 8.43816 0.031573 -0.056450 -0.133385
9.87946 2.04090 14.61858 0.047517 0.353007 -0.087071
7.51864 4.35542 9.98860 0.216192 0.065184 0.283774
9.81036 4.38398 12.43202 -0.238809 0.486542 0.406636
7.22197 7.03690 0.33515 0.110579 -0.135886 -0.163799
9.98504 7.38645 5.65523 -0.015396 -0.061895 0.142773
6.98647 9.93880 2.00933 0.003968 -0.475622 0.393440
9.74027 10.21539 3.88918 -0.004288 0.027887 -0.030148
7.65070 6.88657 7.90396 -0.012829 0.047380 -0.055661
7.64268 11.23067 11.31875 -0.104005 -0.020732 -0.050646
10.27233 11.43093 12.87162 -0.070688 -0.169176 -0.324825
7.19436 12.25299 16.60571 -0.196744 0.003550 -0.031829
10.24588 13.31566 6.58710 0.025704 -0.016719 0.039552
7.11952 16.04758 3.33260 -0.026996 -0.022208 0.148408
9.99293 16.06330 4.70493 0.045101 0.014940 -0.131880
7.47275 13.71518 8.62190 -0.019547 -0.082036 -0.072056
10.22599 13.85257 14.77204 0.176995 0.166106 -0.008326
7.35893 16.22071 10.59919 0.005339 0.026442 0.146926
9.58803 16.58067 13.02192 -0.046282 0.250321 -0.230244
12.34029 1.15574 16.72174 -0.007854 0.047174 -0.103804
15.96808 1.31683 7.53087 0.003271 0.103892 -0.019006
14.06724 3.26995 1.48877 0.078263 -0.037173 0.047270
15.38769 3.00783 4.65822 -0.071819 -0.012755 -0.035415
12.91559 1.80683 8.96579 0.008625 0.015123 -0.032166
15.46218 0.15003 15.57917 -0.106691 -0.060706 -0.126058
13.03062 3.88066 11.43373 -0.130290 0.116548 0.040798
15.90223 5.04015 12.27014 -0.048794 0.035947 -0.112142
13.26220 8.06489 16.96837 0.126733 -0.061798 -0.100951
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13.63931 5.55727 2.38092 0.055751 0.025859 0.033513
12.65404 5.20076 0.93843 0.016686 -0.021834 0.012691
16.97461 15.80526 16.79305 -0.076671 0.021657 -0.003002
15.30623 15.17912 16.85275 -0.082625 -0.085498 -0.014804
15.75028 16.58934 0.64354 -0.004161 -0.008203 0.009167
14.28026 2.04983 12.57801 -0.000183 0.010036 -0.004220
13.45538 3.10659 13.74968 -0.004528 -0.005321 0.000726
12.50633 1.92556 12.82463 -0.053629 -0.024978 0.000426
0.93888 7.57065 4.64563 0.052388 0.111795 0.076167
1.39412 6.11185 3.73615 0.009791 0.016956 -0.002176
16.94655 6.85685 3.48804 0.039048 -0.012971 0.037209
14.58120 9.95825 4.13243 0.007884 -0.019199 -0.002285
15.37089 8.41789 4.53731 0.048122 -0.178730 -0.070535
14.62127 9.38785 5.81436 0.037682 -0.002418 -0.061282
11.36160 14.44437 10.25607 0.053327 0.091290 -0.068475
10.39816 12.98323 10.09700 -0.012034 0.002052 -0.020479
10.44923 13.82694 11.64057 0.036526 -0.019639 -0.055617
15.69754 13.98361 2.26866 0.067136 0.101426 -0.062219
16.04581 12.37521 2.93346 0.059896 -0.027479 0.011650
14.59770 12.61672 1.95286 0.013271 0.020952 0.009420
13.41497 14.49277 12.70970 0.072062 -0.072223 0.045591
13.03138 16.20426 12.96423 0.028887 0.082942 0.084079
11.80060 15.10778 12.34387 0.067410 0.024027 -0.002698
3.47459 11.71443 6.29891 0.050417 0.042738 0.024405
5.24636 11.66142 6.11449 -0.034708 0.048599 0.032118
4.50613 11.51842 7.72871 0.000725 0.043087 -0.006778
9.17637 8.10168 9.41922 -0.052300 0.015178 -0.020701
8.09439 9.23268 8.58185 -0.013479 0.127044 -0.091962
7.49528 8.26666 9.94873 0.038858 -0.000356 -0.060845
13.36005 16.52764 4.03583 -0.004416 0.008654 0.017082
14.23773 17.11081 2.61150 -0.070998 0.012977 0.034895
12.98554 0.90156 3.37845 -0.059044 0.192671 0.057573
13.68408 3.97078 6.20375 0.004184 -0.007097 -0.067608
13.68417 4.77489 4.63732 -0.020000 0.165499 -0.096012
12.90350 3.18419 4.80633 -0.017289 0.003791 -0.012921
15.82420 6.71837 7.02030 0.036317 0.062320 0.094577
11.01017 6.36757 8.14978 -0.016764 0.000069 0.017217
0.67529 9.26672 8.95114 0.082447 0.052564 -0.037946
16.11950 11.92166 11.11124 -0.012490 0.012184 -0.031887
10.12544 9.23239 13.41205 -0.003940 -0.493048 -0.254597
9.13048 6.47035 16.41709 0.041493 -0.125077 -0.192183
15.03007 6.95726 0.63756 0.057918 -0.055624 -0.046439
10.67424 7.74781 15.43757 -0.084594 0.044965 0.010666
12.04855 7.12142 14.47770 -0.062271 -0.023039 0.058462
10.89466 5.98522 15.20767 -0.085571 -0.127742 -0.004634
-----------------------------------------------------------------------------------
total drift: 0.074141 -0.025548 0.079680
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7461000530 eV
energy without entropy= -2278.7695064558 energy(sigma->0) = -2278.75390219
d Force =-0.3482547E-01[-0.190E+00, 0.120E+00] d Energy =-0.3974702E-01 0.492E-02
d Force =-0.5138461E+02[-0.519E+02,-0.509E+02] d Ewald =-0.5138299E+02-0.162E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.039747 1 .order 0.034825 -0.120410 0.190061
(g-gl).g = 0.120E+00 g.g = 0.120E+00 gl.gl = 0.000E+00
g(Force) = 0.120E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.36577 (harmonic = 0.38783) maximal distance =0.00362507
next E = -2278.807627 (d E = -0.02178)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5580543E-01 (-0.3985587E+00)
number of electron 1204.0000256 magnetization
augmentation part 53.9627766 magnetization
free energy = -0.227880190897E+04 energy without entropy= -0.227882528077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8555220E-02 (-0.1499663E-01)
number of electron 1204.0000256 magnetization
augmentation part 53.9690423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
0.9249
free energy = -0.227881046419E+04 energy without entropy= -0.227883386098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2984693E-02 (-0.7079138E-03)
number of electron 1204.0000256 magnetization
augmentation part 53.9685318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
1.0380 1.7060
free energy = -0.227880747950E+04 energy without entropy= -0.227883088494E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9948051E-03 (-0.5948497E-03)
number of electron 1204.0000256 magnetization
augmentation part 53.9674309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
1.9084 0.8962 0.8962
free energy = -0.227880648469E+04 energy without entropy= -0.227882988805E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1205281E-03 (-0.1306568E-03)
number of electron 1204.0000256 magnetization
augmentation part 53.9682801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.2646 1.0355 1.0355 0.7500
free energy = -0.227880636417E+04 energy without entropy= -0.227882976841E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5517900E-04 (-0.6015587E-04)
number of electron 1204.0000256 magnetization
augmentation part 53.9686155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.3579 1.0650 1.0650 0.8613 0.8613
free energy = -0.227880630899E+04 energy without entropy= -0.227882971561E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2703151E-04 (-0.7674365E-05)
number of electron 1204.0000256 magnetization
augmentation part 53.9683971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.4428 1.0224 1.0224 1.2355 1.2355 0.6813
free energy = -0.227880628196E+04 energy without entropy= -0.227882968988E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2079924E-04 (-0.5544887E-05)
number of electron 1204.0000256 magnetization
augmentation part 53.9684930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
2.4945 1.8001 0.9434 0.9434 1.1496 0.9993 0.7805
free energy = -0.227880626116E+04 energy without entropy= -0.227882967082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1000831E-04 (-0.1151419E-05)
number of electron 1204.0000256 magnetization
augmentation part 53.9684133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
2.8523 2.1364 0.9760 0.9760 1.1339 1.1339 0.9076 0.7247
free energy = -0.227880625115E+04 energy without entropy= -0.227882966152E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.4523492E-05 (-0.1019131E-05)
number of electron 1204.0000256 magnetization
augmentation part 53.9684133 magnetization
free energy = -0.227880624662E+04 energy without entropy= -0.227882965801E+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 -89.5372 2 -90.0249 3 -90.3316 4 -88.7207 5 -89.6939
6 -88.9540 7 -90.0524 8 -89.2967 9 -89.2980 10 -88.8743
11 -89.1091 12 -88.9015 13 -89.4481 14 -88.7577 15 -88.6373
16 -89.9148 17 -89.9656 18 -90.1840 19 -91.0562 20 -89.6476
21 -88.7005 22 -89.5293 23 -89.0583 24 -88.2203 25 -90.1689
26 -89.0918 27 -89.3413 28 -90.1153 29 -89.1418 30 -89.2170
31 -87.6877 32 -89.1715 33 -89.3758 34 -89.2034 35 -90.0439
36 -88.8846 37 -88.5979 38 -89.3551 39 -88.0578 40 -90.7053
41 -91.4201 42 -91.0044 43 -90.1657 44 -89.0981 45 -89.9172
46 -89.2502 47 -90.1589 48 -88.5915 49 -90.5343 50 -89.1942
51 -88.9275 52 -89.3546 53 -88.5873 54 -89.3946 55 -89.4991
56 -89.3162 57 -89.2894 58 -89.0230 59 -89.0813 60 -89.4423
61 -89.5139 62 -89.5307 63 -89.7662 64 -89.8323 65 -88.1134
66 -90.4561 67 -90.2392 68 -89.3438 69 -89.8567 70 -54.0766
71 -54.2855 72 -52.8846 73 -53.4553 74 -52.8858 75 -53.3580
76 -53.1155 77 -53.1015 78 -54.7765 79 -52.7649 80 -53.0028
81 -53.4010 82 -53.2749 83 -52.9462 84 -52.8756 85 -53.1284
86 -53.2371 87 -52.2684 88 -52.4988 89 -53.7050 90 -53.1117
91 -52.8193 92 -53.4268 93 -51.9723 94 -53.4160 95 -54.2352
96 -52.8990 97 -53.4503 98 -53.1509 99 -53.3979 100 -53.3057
101 -54.4110 102 -53.1826 103 -53.1455 104 -53.1853 105 -53.4152
106 -53.3817 107 -52.5998 108 -52.9116 109 -52.7445 110 -52.5746
111 -53.1715 112 -52.4498 113 -51.6574 114 -54.5863 115 -52.8726
116 -53.7815 117 -53.2111 118 -52.6777 119 -53.3855 120 -52.9120
121 -52.8314 122 -53.1898 123 -52.6924 124 -53.1657 125 -52.6613
126 -53.6386 127 -53.4198 128 -54.0831 129 -75.3327 130 -75.0609
131 -75.3271 132 -75.4555 133 -75.0853 134 -75.3980 135 -74.9174
136 -75.2459 137 -75.7302 138 -76.5159 139 -75.1952 140 -74.9545
141 -75.5823 142 -75.5723 143 -74.6325 144 -75.6940 145 -75.9978
146 -75.6721 147 -76.0010 148 -77.3138 149 -76.1074 150 -75.5670
151 -75.5525 152 -75.3553 153 -75.1513 154 -75.2401 155 -75.5710
156 -75.5563 157 -75.2998 158 -75.6555 159 -75.5981 160 -75.4602
161 -74.3821 162 -75.1884 163 -71.5034 164 -74.4318 165 -75.0039
166 -74.9969 167 -75.3442 168 -74.8518 169 -75.4236 170 -75.0361
171 -75.2624 172 -74.9145 173 -75.2980 174 -74.9908 175 -75.1861
176 -75.1728 177 -74.6799 178 -73.5539 179 -76.0792 180 -76.0235
181 -76.1267 182 -77.2899 183 -75.6752 184 -75.5638 185 -75.2374
186 -75.4368 187 -75.1136 188 -75.4057 189 -74.2285 190 -75.8637
191 -76.5186 192 -75.7455 193 -74.9067 194 -75.5164 195 -75.0395
196 -75.4191 197 -75.4917 198 -75.4408 199 -75.5258 200 -75.3900
201 -75.2906 202 -75.1413 203 -75.5003 204 -75.4297 205 -75.4553
206 -75.3769 207 -75.1838 208 -75.6476 209 -75.6177 210 -75.4110
211 -75.4445 212 -75.5373 213 -75.3899 214 -75.3525 215 -75.5573
216 -75.2192 217 -36.7911 218 -35.8489 219 -35.1809 220 -36.9970
221 -35.7936 222 -37.0861 223 -35.1805 224 -35.0652 225 -35.4858
226 -34.9505 227 -34.0436 228 -35.3154 229 -37.6362 230 -35.2541
231 -35.4550 232 -35.4439 233 -36.6711 234 -36.6541 235 -35.6317
236 -36.0358 237 -35.4395 238 -37.6732 239 -37.9944 240 -36.9413
241 -37.1956 242 -36.7271 243 -37.1022 244 -37.0371 245 -37.0422
246 -36.5944 247 -36.8312 248 -37.2446 249 -37.1044 250 -36.5945
251 -36.9095 252 -36.9387 253 -37.0977 254 -36.1912 255 -36.1383
256 -36.8900 257 -37.0138 258 -36.4568 259 -37.1618 260 -36.1497
261 -37.3590 262 -38.0919 263 -36.8813 264 -37.2639 265 -37.0012
266 -37.1245 267 -37.1775 268 -37.0282 269 -36.8770 270 -37.2356
271 -37.3235 272 -36.9689 273 -37.7500 274 -37.9516 275 -36.9864
276 -37.2065 277 -36.8402 278 -37.2443 279 -36.9726 280 -37.0660
281 -36.5190 282 -36.6375 283 -37.2638 284 -37.1012 285 -36.7674
286 -36.8310 287 -36.8544 288 -37.1202 289 -36.1670 290 -36.6174
291 -36.9059 292 -37.0146 293 -36.3675 294 -37.0907 295 -36.1804
296 -37.4223 297 -38.2404 298 -36.9235 299 -37.1314 300 -36.9432
301 -37.1305 302 -37.2914 303 -37.0318 304 -37.0348 305 -37.1905
306 -37.4342 307 -37.1800 308 -36.5821 309 -36.5680 310 -36.6801
311 -36.7978 312 -36.7340 313 -36.8192 314 -36.6085 315 -36.6181
316 -36.6700 317 -36.3501 318 -36.2201 319 -36.5333 320 -37.0751
321 -36.9856 322 -37.1613 323 -36.3476 324 -36.4504 325 -36.4218
326 -35.5888 327 -35.5724 328 -35.5572 329 -37.7375 330 -38.1129
331 -38.0735 332 -36.8745 333 -36.7299 334 -36.8455 335 -37.5864
336 -37.4605 337 -37.2021 338 -37.1393 339 -37.1446 340 -37.3118
341 -36.5027 342 -36.5887 343 -36.4658 344 -37.1811 345 -37.2289
346 -37.2585 347 -36.6762 348 -36.7032 349 -36.6521 350 -36.7147
351 -36.6257 352 -36.5626 353 -37.0253 354 -36.9662 355 -36.9378
356 -36.5635 357 -36.6616 358 -36.5136 359 -36.8681 360 -36.8860
361 -37.0278 362 -36.4458 363 -36.5440 364 -36.5170 365 -37.4177
366 -37.6144 367 -37.5525 368 -37.1503 369 -37.2237 370 -37.3362
371 -39.2246 372 -36.7115 373 -37.0250 374 -39.7691 375 -39.6199
376 -38.9639 377 -39.7575 378 -36.3498 379 -36.4962 380 -36.2077
E-fermi : 0.8342 XC(G=0): -7.1818 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6747 2.00000
2 -21.2348 2.00000
3 -20.6542 2.00000
4 -20.5230 2.00000
5 -20.5039 2.00000
6 -20.4064 2.00000
7 -20.3579 2.00000
8 -20.2515 2.00000
9 -20.2475 2.00000
10 -20.2189 2.00000
11 -20.1951 2.00000
12 -20.1727 2.00000
13 -20.1579 2.00000
14 -20.1072 2.00000
15 -20.1045 2.00000
16 -20.0863 2.00000
17 -20.0276 2.00000
18 -19.9313 2.00000
19 -19.8857 2.00000
20 -19.8406 2.00000
21 -19.8136 2.00000
22 -19.7849 2.00000
23 -19.7473 2.00000
24 -19.7222 2.00000
25 -19.7034 2.00000
26 -19.6844 2.00000
27 -19.6678 2.00000
28 -19.6453 2.00000
29 -19.6360 2.00000
30 -19.6236 2.00000
31 -19.5967 2.00000
32 -19.5753 2.00000
33 -19.5273 2.00000
34 -19.5032 2.00000
35 -19.4857 2.00000
36 -19.4528 2.00000
37 -19.4339 2.00000
38 -19.4131 2.00000
39 -19.3601 2.00000
40 -19.3353 2.00000
41 -19.3201 2.00000
42 -19.3132 2.00000
43 -19.2894 2.00000
44 -19.2805 2.00000
45 -19.2475 2.00000
46 -19.2369 2.00000
47 -19.2199 2.00000
48 -19.2039 2.00000
49 -19.1863 2.00000
50 -19.1575 2.00000
51 -19.1478 2.00000
52 -19.1393 2.00000
53 -19.1207 2.00000
54 -19.0942 2.00000
55 -19.0830 2.00000
56 -19.0611 2.00000
57 -19.0506 2.00000
58 -19.0283 2.00000
59 -19.0254 2.00000
60 -19.0018 2.00000
61 -18.9810 2.00000
62 -18.9587 2.00000
63 -18.9553 2.00000
64 -18.9511 2.00000
65 -18.9246 2.00000
66 -18.8830 2.00000
67 -18.8750 2.00000
68 -18.8671 2.00000
69 -18.8653 2.00000
70 -18.8148 2.00000
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74 -18.7514 2.00000
75 -18.7174 2.00000
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79 -18.6200 2.00000
80 -18.5850 2.00000
81 -18.4994 2.00000
82 -18.3587 2.00000
83 -18.3207 2.00000
84 -18.2875 2.00000
85 -18.0975 2.00000
86 -17.9594 2.00000
87 -17.2000 2.00000
88 -15.0852 2.00000
89 -13.6256 2.00000
90 -13.5955 2.00000
91 -13.2316 2.00000
92 -13.0611 2.00000
93 -12.9624 2.00000
94 -12.8584 2.00000
95 -12.7837 2.00000
96 -12.7525 2.00000
97 -12.7395 2.00000
98 -12.6850 2.00000
99 -12.6364 2.00000
100 -12.5696 2.00000
101 -12.5387 2.00000
102 -12.4994 2.00000
103 -12.4783 2.00000
104 -12.4394 2.00000
105 -12.4198 2.00000
106 -12.3879 2.00000
107 -12.3551 2.00000
108 -12.3278 2.00000
109 -12.3048 2.00000
110 -12.2802 2.00000
111 -12.2476 2.00000
112 -12.2356 2.00000
113 -12.2132 2.00000
114 -12.1575 2.00000
115 -12.1515 2.00000
116 -12.1185 2.00000
117 -12.1130 2.00000
118 -12.0781 2.00000
119 -12.0667 2.00000
120 -12.0084 2.00000
121 -11.9990 2.00000
122 -11.9623 2.00000
123 -11.9402 2.00000
124 -11.9243 2.00000
125 -11.8993 2.00000
126 -11.8882 2.00000
127 -11.8568 2.00000
128 -11.8431 2.00000
129 -11.8351 2.00000
130 -11.7968 2.00000
131 -11.7683 2.00000
132 -11.7447 2.00000
133 -11.7238 2.00000
134 -11.6948 2.00000
135 -11.6457 2.00000
136 -11.6186 2.00000
137 -11.6108 2.00000
138 -11.5979 2.00000
139 -11.5530 2.00000
140 -11.5346 2.00000
141 -11.4572 2.00000
142 -11.4282 2.00000
143 -11.4074 2.00000
144 -11.3211 2.00000
145 -11.1903 2.00000
146 -11.0692 2.00000
147 -11.0499 2.00000
148 -10.6487 2.00000
149 -10.5195 2.00000
150 -10.4088 2.00000
151 -10.1585 2.00000
152 -10.1085 2.00000
153 -10.0726 2.00000
154 -9.8895 2.00000
155 -9.8469 2.00000
156 -9.8247 2.00000
157 -9.7904 2.00000
158 -9.6663 2.00000
159 -9.6150 2.00000
160 -9.5018 2.00000
161 -9.4857 2.00000
162 -9.4177 2.00000
163 -9.3917 2.00000
164 -9.3500 2.00000
165 -9.3181 2.00000
166 -9.2116 2.00000
167 -9.1964 2.00000
168 -9.1737 2.00000
169 -9.0961 2.00000
170 -9.0085 2.00000
171 -8.9876 2.00000
172 -8.9343 2.00000
173 -8.8953 2.00000
174 -8.8511 2.00000
175 -8.8143 2.00000
176 -8.7464 2.00000
177 -8.7068 2.00000
178 -8.6570 2.00000
179 -8.5980 2.00000
180 -8.4590 2.00000
181 -8.4123 2.00000
182 -8.3413 2.00000
183 -8.2963 2.00000
184 -8.2323 2.00000
185 -8.2064 2.00000
186 -8.1811 2.00000
187 -8.1100 2.00000
188 -8.0937 2.00000
189 -8.0448 2.00000
190 -7.9933 2.00000
191 -7.9784 2.00000
192 -7.9280 2.00000
193 -7.8547 2.00000
194 -7.7976 2.00000
195 -7.7554 2.00000
196 -7.7136 2.00000
197 -7.6790 2.00000
198 -7.6462 2.00000
199 -7.6107 2.00000
200 -7.5876 2.00000
201 -7.5554 2.00000
202 -7.5282 2.00000
203 -7.4930 2.00000
204 -7.4493 2.00000
205 -7.4231 2.00000
206 -7.3521 2.00000
207 -7.3448 2.00000
208 -7.3017 2.00000
209 -7.2774 2.00000
210 -7.2592 2.00000
211 -7.2174 2.00000
212 -7.1962 2.00000
213 -7.1528 2.00000
214 -7.1304 2.00000
215 -7.0977 2.00000
216 -7.0630 2.00000
217 -7.0374 2.00000
218 -7.0001 2.00000
219 -6.9757 2.00000
220 -6.9359 2.00000
221 -6.9017 2.00000
222 -6.8204 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 1004.60753 1004.60753 1004.60753
Ewald -5124.93980 -8284.58340 -5006.31491 657.30519 -1739.41658 938.81087
Hartree 13069.33680 10465.09662 12485.61892 422.82120 -1739.34267 451.54329
E(xc) -4964.06659 -4965.42855 -4962.74825 1.44715 0.60610 1.38567
Local -22892.98635-17168.92920-22350.62219 -1046.18911 3531.22002 -1315.74254
n-local -579.18748 -581.52180 -545.34613 -12.17114 -3.99271 6.65984
augment 254.77818 256.21734 246.17454 0.62683 -2.26159 -5.05478
Kinetic 19030.71265 19090.55995 18893.16843 -20.40347 -37.15825 -104.59094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -201.7450482 -183.9815007 -235.4620640 3.4366515 9.6543182 -26.9885839
in kB -63.7609870 -58.1468650 -74.4171604 1.0861446 3.0512216 -8.5296703
external PRESSURE = -65.4416708 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.346E+02 0.280E+02 0.278E+02 0.386E+02 -.298E+02 -.310E+02 -.404E+01 0.184E+01 0.320E+01 0.155E-03 -.113E-03 -.136E-04
0.584E+01 0.473E+02 -.480E+02 -.549E+01 -.498E+02 0.527E+02 -.350E+00 0.249E+01 -.470E+01 0.513E-04 -.952E-04 0.497E-04
-.533E+02 -.844E+01 -.300E+02 0.583E+02 0.776E+01 0.318E+02 -.505E+01 0.694E+00 -.179E+01 0.840E-04 -.416E-03 0.405E-04
0.365E+01 -.534E+02 0.141E+02 -.385E+01 0.582E+02 -.164E+02 0.193E+00 -.485E+01 0.230E+01 0.563E-04 -.300E-03 -.134E-03
0.298E+02 -.138E+02 -.450E+02 -.329E+02 0.139E+02 0.493E+02 0.312E+01 -.115E+00 -.439E+01 0.502E-04 -.456E-03 0.402E-04
-.161E+02 0.204E+02 -.434E+02 0.166E+02 -.233E+02 0.480E+02 -.512E+00 0.291E+01 -.458E+01 0.728E-04 -.106E-04 0.807E-04
-.526E+02 0.301E+01 0.966E+01 0.574E+02 -.308E+01 -.121E+02 -.477E+01 0.742E-01 0.242E+01 0.168E-03 0.240E-04 -.948E-04
0.880E+01 -.455E+02 -.186E+02 -.102E+02 0.505E+02 0.200E+02 0.138E+01 -.500E+01 -.135E+01 0.557E-04 -.256E-04 -.406E-04
0.106E+02 -.223E+02 -.429E+02 -.110E+02 0.232E+02 0.483E+02 0.384E+00 -.942E+00 -.540E+01 -.116E-03 0.557E-04 0.264E-03
0.996E+01 -.533E+02 0.196E+02 -.104E+02 0.581E+02 -.219E+02 0.390E+00 -.490E+01 0.231E+01 -.102E-03 -.264E-04 0.545E-04
0.343E+02 0.185E+02 0.169E+02 -.385E+02 -.214E+02 -.184E+02 0.422E+01 0.293E+01 0.150E+01 -.961E-04 -.283E-04 -.501E-05
0.230E+02 -.580E+02 -.645E+02 -.216E+02 0.625E+02 0.709E+02 -.148E+01 -.449E+01 -.637E+01 -.409E-04 0.935E-04 0.353E-03
0.793E+01 0.238E+02 -.406E+02 -.117E+02 -.271E+02 0.429E+02 0.376E+01 0.334E+01 -.237E+01 -.892E-04 -.109E-03 0.437E-03
-.336E+02 -.596E+02 -.102E+02 0.370E+02 0.638E+02 0.910E+01 -.339E+01 -.429E+01 0.113E+01 -.419E-05 -.686E-04 0.148E-03
-.222E+02 -.254E+01 0.909E+02 0.210E+02 0.520E+01 -.987E+02 0.117E+01 -.266E+01 0.777E+01 0.169E-03 0.385E-04 0.932E-04
0.211E+01 0.103E+03 0.406E+02 -.225E+01 -.110E+03 -.440E+02 0.145E+00 0.765E+01 0.334E+01 -.639E-04 -.142E-02 -.439E-03
-.292E+02 0.486E+02 0.639E+02 0.318E+02 -.528E+02 -.707E+02 -.260E+01 0.412E+01 0.672E+01 -.853E-04 -.546E-03 -.338E-03
-.573E+02 0.481E+02 0.106E+02 0.635E+02 -.526E+02 -.132E+02 -.621E+01 0.443E+01 0.259E+01 0.340E-04 -.100E-03 -.180E-03
0.370E+02 -.319E+02 0.124E+02 -.408E+02 0.361E+02 -.120E+02 0.385E+01 -.415E+01 -.380E+00 -.175E-03 -.960E-03 -.108E-03
-.206E+02 -.297E+01 0.601E+02 0.237E+02 0.386E+01 -.646E+02 -.310E+01 -.899E+00 0.446E+01 -.258E-03 -.682E-03 -.238E-03
0.186E+02 0.429E+02 0.101E+02 -.214E+02 -.479E+02 -.112E+02 0.280E+01 0.497E+01 0.104E+01 -.369E-03 -.424E-03 -.310E-03
-----------------------------------------------------------------------------------------------
-.158E+02 0.192E+02 0.263E+02 -.163E-12 0.220E-11 -.199E-12 0.159E+02 -.193E+02 -.263E+02 0.230E-01 0.204E-01 0.662E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68481 1.48733 17.06835 -0.011656 0.033384 -0.003394
4.51131 1.48148 6.59036 0.009999 0.003411 -0.021414
16.87457 4.74788 0.68640 0.008632 0.016728 -0.016015
5.33501 4.14140 5.05574 0.004787 0.000364 0.010124
1.70003 1.82156 9.00740 -0.018658 0.017730 0.045699
4.82013 1.80477 13.45522 0.022523 0.035835 -0.022829
1.63898 4.68785 10.60999 0.017913 -0.002991 -0.008002
4.62650 4.63682 11.99443 0.019224 0.014241 0.026953
0.30321 7.92213 17.00649 -0.023126 -0.023111 0.011964
4.34623 7.16459 6.14862 0.001071 -0.004496 -0.012632
1.16415 10.28410 2.23053 -0.004808 -0.000429 -0.001322
4.20884 9.53509 3.76267 -0.003403 -0.040919 0.026843
1.47921 6.47505 7.93696 -0.008625 0.012271 0.031175
4.95538 6.87295 14.42441 0.005191 -0.037742 -0.030711
5.08389 10.02785 13.86005 -0.020373 -0.045486 -0.008773
1.38331 13.31770 0.05128 -0.016651 0.003347 0.020085
4.49214 13.84497 7.05380 -0.011638 0.006444 -0.013390
1.69035 15.96164 2.19432 -0.002952 0.011998 -0.015113
4.13549 16.06373 4.65392 -0.021899 0.012699 0.028488
1.47515 14.66667 7.97839 -0.008228 0.022690 0.004814
4.43392 13.08890 14.78772 -0.055652 0.010137 -0.049295
1.60977 16.26583 10.72347 -0.011770 0.008367 -0.005806
4.64776 15.94686 12.37663 -0.005114 0.050109 -0.011710
6.90768 2.11321 15.69593 0.029841 0.035819 -0.007991
9.98262 1.60304 6.53959 -0.012079 0.003296 -0.023146
7.06017 5.25913 2.94638 0.001141 0.027071 -0.013991
9.74608 4.07865 4.28162 -0.017234 0.018290 0.020767
7.27059 1.46230 8.43464 0.010350 0.023722 0.033121
9.88040 2.04523 14.61935 -0.001620 0.089639 -0.087970
7.52073 4.35671 9.99339 0.079845 -0.008237 0.054572
9.80807 4.39003 12.43522 -0.118124 0.201407 0.223479
7.22294 7.03444 0.33148 0.028517 -0.018053 0.002415
9.98486 7.38519 5.65797 -0.002063 -0.005292 0.005772
6.98683 9.93599 2.01427 -0.006382 -0.151004 0.060528
9.74050 10.21816 3.88866 0.003412 -0.054541 0.010705
7.64999 6.88697 7.90214 0.012932 -0.005093 0.028716
7.64151 11.23076 11.31850 -0.019745 -0.016016 -0.024654
10.27178 11.43026 12.86681 -0.012424 -0.074937 -0.041850
7.19013 12.25203 16.60628 -0.068541 -0.028650 -0.005648
10.24597 13.31374 6.58819 0.008705 0.034976 -0.007767
7.11943 16.04731 3.33342 -0.012167 -0.008840 0.060029
9.99272 16.06326 4.70152 0.032533 0.013089 0.030016
7.47248 13.71329 8.61970 -0.002308 0.011859 0.019020
10.22905 13.85515 14.77357 0.054867 0.065040 -0.061563
7.35882 16.22078 10.60252 0.006532 0.022486 -0.019999
9.58755 16.58345 13.01751 -0.006324 0.071849 0.004787
12.34002 1.15644 16.71987 -0.005721 0.017091 -0.013719
15.96890 1.31923 7.52983 -0.018686 -0.008478 0.020880
14.06927 3.26942 1.48950 -0.016040 -0.001794 -0.000012
15.38590 3.00736 4.65695 0.008004 0.005608 0.013550
12.91576 1.80643 8.96391 -0.005830 0.027764 0.039357
15.46029 0.15033 15.57715 -0.003574 -0.024688 -0.007371
13.02913 3.88279 11.43415 -0.049639 0.025309 0.016075
15.90168 5.04095 12.26877 -0.019181 -0.008672 -0.018908
13.26467 8.06379 16.96653 -0.015393 -0.017374 -0.012923
16.99727 5.54441 5.57907 0.006583 0.008259 0.021446
12.13522 10.60757 1.53761 0.011317 -0.035177 -0.019935
16.79799 10.36059 5.16467 -0.008098 0.024477 0.014138
15.29550 8.21097 14.39332 -0.012463 -0.011290 -0.002470
12.36090 12.20190 11.09833 0.025193 0.026096 -0.023423
14.92880 11.32469 12.94218 0.010686 -0.020440 0.015839
12.62874 13.64030 16.83001 0.036083 -0.019578 0.029860
16.03740 13.14053 6.79912 0.003224 -0.003448 -0.012675
11.95393 16.34130 2.01641 0.014128 0.010697 -0.002631
14.35901 13.48373 4.31075 0.002676 0.003739 0.000075
13.17737 13.32343 8.49191 0.020495 0.021951 0.012148
15.66331 13.34796 15.27577 0.004131 -0.007259 -0.021839
13.64174 15.85090 10.68018 -0.001544 -0.005467 -0.018122
16.18682 16.02962 12.73856 0.004347 -0.016707 0.005661
1.37135 0.56961 1.55371 -0.000230 -0.015631 -0.005791
0.90468 3.43172 0.01724 -0.017850 -0.005892 0.002988
4.03771 5.45645 5.37874 0.013945 0.004531 -0.000596
3.22532 2.15514 7.87254 0.005157 -0.011063 0.010356
5.82260 5.04685 10.58623 -0.017378 -0.060759 -0.015692
17.05070 9.16077 1.25771 0.014296 -0.009031 -0.006374
2.78191 9.25895 2.49901 0.015366 0.044467 -0.003836
2.83143 7.60335 7.26796 -0.008876 -0.029260 -0.000423
17.14684 8.43110 9.18039 -0.016645 -0.035354 0.000517
3.99600 11.61560 13.55809 0.020106 -0.002006 0.019047
6.45253 10.17490 12.44534 -0.009534 0.001761 0.000598
16.95334 8.54917 15.28134 -0.000814 -0.050150 -0.002423
1.45239 12.09034 1.55402 0.008191 -0.007467 -0.002911
4.82117 14.88372 14.00066 0.010599 -0.004774 0.001474
3.14705 15.41285 11.37036 0.011183 0.039802 -0.010282
3.04973 13.04407 16.24751 0.008780 0.022670 0.005433
10.48785 5.79012 4.72104 -0.010147 0.002962 0.003375
11.52803 4.98146 11.73081 0.062637 -0.066942 -0.037286
8.57073 2.93525 15.59572 -0.007309 -0.088912 0.030985
10.16021 11.51878 5.56936 0.004032 -0.006220 -0.014045
5.82381 7.31346 7.40075 -0.008377 -0.031232 0.000859
6.50999 6.78111 15.63798 -0.019009 0.040805 0.003485
6.90029 12.32608 9.86503 0.020746 0.024142 0.011707
8.82316 12.94625 15.55170 -0.000085 -0.022161 -0.051109
15.85172 1.44785 5.61566 0.013301 0.036799 -0.000200
15.29690 2.55514 2.73960 0.001624 0.060608 -0.002095
14.67602 2.33475 8.42476 0.017981 -0.061731 0.016890
11.65951 2.02681 7.42470 0.001014 -0.035530 -0.023100
12.71630 0.12901 9.91236 0.016010 -0.004897 -0.000764
15.40866 6.36882 13.67418 -0.000075 0.009316 -0.005307
13.58366 0.37099 15.54774 0.015292 0.025792 0.019895
11.76750 7.02747 7.69357 -0.007111 -0.009532 -0.004885
14.68970 9.44847 13.06362 0.001476 0.027250 0.007466
11.79526 11.99638 0.26416 0.004197 0.005191 -0.000122
15.59800 14.34451 5.45609 0.020626 -0.062037 -0.012064
12.64708 14.72040 1.28354 -0.003722 0.018173 -0.014706
16.40598 14.45662 13.83249 -0.012256 0.018978 0.008752
6.81588 4.18697 6.15315 -0.058322 0.002411 0.013302
3.48283 2.12829 14.69438 -0.001231 -0.041172 -0.060931
3.44302 6.43153 15.42025 -0.012229 0.044216 -0.041502
4.73078 9.85164 15.72580 -0.026653 0.002083 -0.034747
1.39318 15.89533 6.58255 -0.022478 -0.033115 0.013903
7.10024 6.85997 3.86025 0.001365 -0.034955 0.011959
7.65673 10.53620 15.87055 0.053019 0.054123 -0.005330
7.42056 15.92836 1.55017 0.015323 -0.031933 -0.025006
15.57806 16.80904 8.07304 -0.017916 0.045583 0.006353
13.08159 4.77328 1.85870 -0.001285 -0.040978 -0.017725
15.91328 16.08046 16.82813 0.028279 0.033368 -0.010699
13.35687 2.61505 12.76994 0.016599 0.012990 -0.016323
0.56322 6.62430 4.24114 -0.032072 -0.052693 -0.002472
15.20201 9.44334 4.88012 0.006490 0.063516 0.035161
11.05936 13.54147 10.78055 -0.002006 -0.041391 0.042398
15.24190 13.08606 2.70504 -0.030046 -0.010396 0.019664
12.85771 15.34495 12.30179 -0.032262 -0.006760 -0.026336
4.42676 12.01980 6.75123 -0.003029 0.032158 -0.015785
8.14571 8.24910 9.06174 0.002493 -0.053698 0.028943
13.25914 17.11096 3.11161 0.017078 -0.052250 -0.037681
13.75968 3.79658 5.12357 0.028757 -0.035969 0.027077
11.41278 6.93796 15.36170 0.046448 0.025300 -0.008055
4.67493 2.63914 5.41821 0.013262 0.011923 0.013155
5.78694 4.29617 3.44852 0.006796 0.030835 0.024413
0.36405 1.71178 8.04651 0.013086 -0.011936 0.031645
1.82008 0.52217 10.02805 -0.019156 0.001027 -0.014238
4.78084 3.03261 12.35696 -0.003352 -0.019893 0.053323
1.53533 3.16050 9.99189 0.012997 -0.024831 -0.028015
4.98802 5.64585 13.25782 -0.021292 0.016639 -0.002149
2.99307 4.83362 11.55262 -0.014910 -0.030119 -0.020111
16.33517 1.40055 16.31321 0.003369 -0.059365 0.005253
16.82493 6.29422 0.10177 0.027216 0.013117 0.012404
4.32983 8.31102 4.90524 -0.004786 0.003482 -0.007678
5.63810 9.73953 2.97732 0.026955 -0.001352 -0.021946
0.96620 5.38170 6.79818 -0.022001 0.046041 -0.005633
1.87698 5.71764 9.33563 -0.023541 -0.019637 -0.029540
4.80029 8.33037 13.59193 0.014692 0.043021 0.040508
0.10025 7.38991 8.19962 0.023408 0.008661 0.011029
4.29426 14.73514 5.61968 0.004622 0.022980 0.023283
1.66310 14.82549 0.95540 -0.004068 -0.025977 0.004958
4.09348 0.13861 5.64745 0.027230 0.009938 -0.005515
5.63280 16.14065 3.85201 0.044155 -0.000100 -0.008764
3.02229 15.98982 3.38478 0.016468 0.002118 0.021493
3.10004 14.16726 7.95869 -0.000568 -0.006714 -0.027881
0.24809 13.54372 7.69794 0.008962 0.030160 -0.025349
1.13263 15.26176 9.47558 0.013455 0.025319 -0.024807
4.58600 0.32525 12.77309 0.010291 -0.011375 0.007362
5.93837 15.80391 11.31249 -0.002683 0.024913 0.004542
17.02600 13.22884 16.34795 0.005792 0.010711 0.000121
9.67359 2.90079 5.50532 0.010973 -0.011108 -0.021160
8.39710 4.31396 3.34267 0.004088 0.036193 0.019403
8.64838 1.35156 7.49296 -0.005554 0.013106 0.002294
5.94373 1.24251 7.42793 -0.011790 0.014976 -0.001739
7.25441 0.30636 9.61128 0.007978 -0.017430 -0.006661
10.19100 2.88216 13.23118 -0.013377 -0.068978 0.069999
7.22524 2.91693 9.17960 0.010994 -0.032977 -0.011992
9.18487 5.41236 13.46472 0.112203 -0.198743 -0.160966
8.75315 4.12956 11.06250 -0.095776 -0.007556 -0.120239
6.28759 1.80473 14.19422 -0.044556 -0.003082 -0.027533
6.87975 5.70967 1.34856 0.009244 0.049629 0.029387
9.84868 8.73646 4.68101 0.003565 0.013663 0.006126
7.03582 8.46421 1.17093 0.004318 0.065719 0.024558
10.92080 10.38963 2.69535 0.013363 0.001364 -0.014489
8.28939 10.14948 3.09546 -0.024579 -0.010655 -0.025350
8.66709 7.01389 6.58533 0.022106 0.004977 -0.012011
7.88001 5.46819 8.76729 -0.017225 0.043272 -0.018155
10.14016 10.10172 13.82692 0.006236 0.193083 0.009528
10.87163 12.68823 13.72731 -0.053397 0.032956 0.054619
11.34611 11.01274 11.65992 -0.032587 0.078248 0.038446
8.82240 11.93313 12.25515 0.047484 -0.026469 0.034886
8.85365 6.95987 0.05704 -0.043998 0.043512 0.070851
6.87766 11.24816 1.08896 0.000418 0.033790 -0.047949
10.28622 14.69005 5.57327 -0.014530 0.017703 -0.000468
10.20344 0.20819 5.57384 -0.018368 -0.018303 -0.002424
10.69880 16.10956 3.18680 -0.003217 -0.000154 0.025425
8.32000 16.00861 4.36853 -0.030273 0.005716 -0.025076
8.84067 13.44184 7.58840 -0.004823 0.011311 0.002699
6.02900 14.09809 7.74542 -0.011333 -0.023462 -0.002712
9.79703 15.17114 13.83979 0.023724 -0.103863 0.084497
7.83538 15.00240 9.58495 -0.040648 0.003222 -0.003905
9.36202 0.53025 14.14646 0.031092 -0.047188 -0.048280
8.42073 16.45032 11.84428 0.009963 -0.007705 0.006929
5.80608 12.72269 15.63493 0.094169 -0.027562 0.049498
11.65027 0.18865 0.75777 0.029454 -0.029644 0.015551
13.23727 2.29605 0.49249 -0.015496 -0.008317 0.006745
16.61762 4.10347 4.87296 -0.028741 0.014594 0.021691
12.64271 3.05558 10.03639 0.010773 -0.056878 -0.013256
0.21279 5.13419 11.38971 0.011861 -0.025813 -0.009656
14.53032 4.75286 11.34375 0.020190 -0.021779 0.028670
11.18734 1.81037 15.72825 0.029005 -0.035316 0.029892
14.28834 7.49170 0.97712 -0.033012 0.023790 -0.000006
12.46876 9.30497 0.54374 -0.000060 0.039988 0.020706
16.44677 11.73767 6.02827 -0.008642 0.015455 -0.011742
0.42520 10.61193 3.71541 -0.014575 -0.000141 0.012960
15.61563 6.16495 6.23617 0.012415 -0.033613 -0.030369
11.22901 7.83731 6.64930 -0.023121 -0.037861 -0.022381
15.29037 11.94827 14.44609 0.000838 0.019910 -0.025636
16.28258 11.61296 12.01682 -0.015613 -0.012146 0.024454
13.67156 12.10570 12.14810 -0.007132 -0.016827 0.004748
14.13264 8.39633 15.60079 -0.010917 -0.011249 0.009502
12.21187 6.87026 16.55648 0.015668 0.061918 0.016873
14.59212 13.00662 7.66203 0.019959 0.011140 -0.007279
11.74757 13.40657 7.50207 -0.006295 -0.002973 -0.005803
12.97828 12.05206 9.54790 -0.015094 0.063193 0.029522
13.53331 14.68051 9.42581 -0.015702 -0.009884 0.003764
15.89108 17.16949 13.95456 0.005827 -0.053381 0.012401
0.49205 16.31951 11.96248 0.012596 -0.001372 -0.016448
15.16990 16.08611 11.39960 -0.014550 -0.009298 -0.001726
14.21572 13.58711 16.15563 -0.022526 -0.002267 0.007899
11.56976 14.25840 15.70913 -0.082855 -0.051300 -0.052504
16.92920 4.82735 2.16651 -0.003383 -0.001248 -0.011241
1.64754 0.98181 16.06772 -0.004522 0.018962 0.006499
3.94319 10.79341 4.49619 0.005428 -0.058385 -0.007652
0.22072 8.04318 10.18775 0.004037 0.021482 -0.015918
1.75971 7.67064 17.04390 -0.012185 -0.006739 0.008863
16.11408 8.81060 9.16698 0.030453 -0.031615 -0.007446
6.99587 0.81198 16.44455 0.002925 0.044393 -0.015354
5.94436 2.98337 16.45028 0.009389 -0.030240 -0.005629
10.72444 3.44498 3.34413 -0.009246 0.021964 0.017461
8.36134 10.16247 10.58229 -0.012424 0.041737 0.003751
7.05563 13.42618 0.42148 0.009657 -0.069100 -0.017457
10.80112 16.94655 12.26700 -0.021223 -0.019804 0.021476
15.38351 4.14967 0.47088 0.008948 0.005971 0.002169
16.12655 3.82806 13.11313 -0.004976 0.043725 -0.006860
0.61069 9.60029 6.01644 -0.013882 0.035146 -0.005546
13.34967 10.81578 2.37007 -0.008590 -0.003202 -0.015457
12.16095 7.69632 8.47417 -0.002714 -0.027973 -0.003741
12.59840 6.40574 7.31437 -0.014835 0.029289 0.003590
13.17276 14.37061 4.11957 0.014092 -0.023405 0.001989
0.56240 15.61437 3.10216 0.003229 0.009035 -0.013314
13.81392 12.22875 4.91231 0.015979 0.052019 -0.010559
0.91639 1.01897 2.45895 0.001932 -0.027705 0.001069
1.87273 3.66152 0.50393 -0.013379 -0.013849 -0.005538
3.26917 4.99074 6.01865 0.002846 0.027266 -0.000475
2.81004 3.01458 7.30678 -0.005117 -0.011258 -0.001792
6.00847 6.13133 10.70533 0.006618 -0.024590 0.001599
16.24619 9.82890 0.90047 -0.003745 -0.029987 -0.002976
2.42405 8.21927 2.62283 -0.010449 0.024381 0.001931
2.25009 8.33585 6.67425 -0.006821 -0.023559 0.005183
2.92189 11.40922 13.72153 0.014803 0.014486 0.000262
5.82036 9.66459 11.68200 0.006853 0.009223 -0.009273
0.60857 8.22129 14.59703 -0.009197 0.015537 0.013232
0.85845 12.65260 2.29765 -0.003766 -0.020904 0.010892
5.89566 14.96177 14.26113 -0.011909 0.001277 0.005617
2.72320 14.53980 11.90357 -0.004754 0.028992 -0.002606
3.10683 11.94426 16.39547 -0.004572 0.017270 0.002062
10.75602 6.13203 3.69976 -0.005634 -0.022482 0.001827
11.32341 5.51702 10.78489 0.005977 -0.027990 0.011268
8.47221 3.92186 15.09378 0.003047 -0.010358 -0.019648
11.21073 11.18128 5.67677 0.001421 0.015958 0.000618
5.87605 8.41877 7.51097 0.001511 -0.022807 0.003619
6.82696 5.72593 15.49500 0.006546 0.019416 -0.002576
6.43931 11.52157 9.25494 0.004900 0.041283 -0.007703
9.40223 12.00986 15.66459 0.007324 0.017943 -0.005246
16.82303 1.09947 5.21554 -0.016213 0.021228 -0.001090
15.22249 1.46060 2.67573 -0.006056 0.011093 -0.004116
14.58410 3.36300 8.03482 0.005491 -0.035160 -0.006329
12.34913 1.82108 6.58004 -0.002179 0.011136 0.014547
11.97475 16.80947 9.30338 0.000520 0.029461 -0.004819
15.92466 5.86454 14.51868 -0.000787 0.025033 0.003043
13.37191 0.91222 14.60893 0.004848 -0.017910 0.008808
13.59797 9.26012 13.06642 0.016772 0.014086 0.000185
11.59184 11.41782 16.49262 0.003991 0.029613 0.000998
15.16113 15.26221 5.87282 0.002022 -0.044000 0.007272
12.41220 13.96127 2.05129 -0.007141 0.031371 0.008164
16.70138 13.63124 13.15569 -0.001400 0.035283 -0.010382
2.37687 1.04508 1.51322 -0.002330 -0.022569 0.003974
1.05400 3.66344 16.09485 -0.002069 -0.015086 0.005053
3.53174 5.65127 4.41662 0.013384 -0.016292 0.017177
3.93273 2.62598 8.58601 0.004279 -0.011178 -0.010048
5.23658 4.96541 9.64905 0.000992 0.008216 0.016505
16.57401 8.57689 2.06679 0.008035 0.026461 0.003475
3.27651 9.26283 1.50660 -0.004022 -0.002417 0.018706
3.21522 8.19062 8.12317 -0.003625 -0.027808 -0.010724
4.09055 11.97615 12.51957 0.005459 -0.019792 0.010817
7.17875 9.37708 12.70285 0.010654 0.011929 -0.004573
17.04703 9.65018 15.35947 -0.001086 -0.026408 0.007345
2.49779 12.28554 1.87362 -0.008204 -0.009582 0.001205
4.33017 15.55501 14.73622 -0.011151 -0.023755 0.010489
3.59213 14.97834 10.45593 0.000217 0.017189 0.007030
3.69676 13.42706 17.06625 -0.006827 -0.026210 -0.010505
11.46620 5.54441 5.17956 -0.009473 0.016933 0.001140
11.79762 5.77124 12.45555 0.002158 -0.024590 0.004054
8.90981 3.11355 16.63105 -0.003111 -0.012690 -0.030795
9.62436 10.91406 6.32624 -0.002224 0.023289 0.015970
5.29370 7.00782 8.32815 0.000303 0.014354 -0.008757
7.29755 7.33910 15.09256 0.000449 -0.029780 0.002559
6.03444 12.88363 10.27900 0.004949 -0.021760 -0.000228
8.29172 12.76441 14.58955 0.000742 -0.000092 0.012906
15.12710 0.65805 5.33740 -0.001632 0.038578 -0.013201
16.31446 2.79032 2.37760 -0.025039 -0.011580 0.001704
15.12484 2.47884 9.42893 -0.000093 -0.002040 -0.013122
11.59946 3.13478 7.43409 -0.000895 -0.013357 -0.009101
12.11749 0.48593 10.77527 0.010001 -0.018844 -0.003206
14.36132 6.00714 13.76577 0.000546 0.017267 0.002282
13.22104 16.57657 15.35337 -0.004167 0.029000 -0.000895
15.03997 9.06811 12.08620 -0.002014 0.026167 0.004814
10.81409 12.44104 0.53322 0.011414 -0.026140 0.005097
16.47842 14.62987 4.85915 -0.022491 -0.016532 0.011678
13.72139 14.91997 1.45849 -0.012073 -0.007425 -0.003167
0.21538 14.77247 14.29076 -0.014046 -0.018020 0.001958
6.49533 4.21655 7.20123 0.012273 -0.002538 -0.022293
7.38459 3.25995 6.01713 0.011110 0.024189 0.003254
7.49689 5.02762 5.98710 -0.006361 -0.028808 -0.002863
3.58002 3.14235 15.10990 0.005315 -0.029995 0.001358
2.49332 2.03532 14.22226 0.020991 0.009114 0.021655
3.53724 1.40648 15.52031 0.004022 0.032365 -0.005564
3.34873 7.08389 16.29589 0.001611 -0.026234 -0.008058
2.51675 6.48308 14.82783 0.018492 -0.002507 0.013532
3.56735 5.39805 15.78234 0.000231 0.027665 0.003200
5.16907 8.95860 16.18629 0.005792 0.030523 0.000534
4.92462 10.71353 16.36687 0.002063 -0.029465 -0.009196
3.63544 9.68512 15.68215 0.021117 0.009639 0.007319
0.39390 16.29594 6.39558 0.024987 -0.021743 0.005298
2.07382 16.73811 6.74986 -0.000217 -0.035408 0.004875
1.70446 15.37054 5.66538 -0.002486 0.023501 0.016455
6.23610 7.45914 3.55521 0.010759 -0.034747 -0.002435
7.08684 6.77055 4.94945 0.000573 -0.000679 -0.027649
7.99000 7.44201 3.58098 -0.015611 -0.036405 -0.000858
6.97412 9.73588 16.14827 0.004702 0.039429 0.005605
7.77750 10.56001 14.77943 -0.005212 0.004119 0.026205
8.63924 10.24817 16.28062 -0.029538 0.027696 -0.011457
7.23993 14.86839 1.21122 0.006237 0.073206 0.015320
6.73069 16.58053 0.99481 0.002077 -0.022924 0.001753
8.46142 16.19568 1.32254 -0.021912 -0.014197 0.003242
16.19071 15.99801 7.67915 -0.004701 0.046119 0.000227
15.68657 16.77705 9.16817 0.001651 0.005262 -0.023031
14.52726 16.57995 7.83861 0.023846 0.014569 0.003633
12.24535 4.43268 2.49422 0.016778 0.018253 -0.012130
13.64021 5.55972 2.38196 0.001528 -0.041730 -0.009493
12.65378 5.20148 0.93799 0.011276 -0.022622 0.012696
16.97471 15.80498 16.79301 -0.030424 0.013833 -0.000065
15.30483 15.17569 16.85305 -0.000341 0.041074 -0.011552
15.75002 16.59032 0.64410 0.003987 -0.023248 -0.008436
14.28112 2.04858 12.57794 -0.016761 0.028540 0.000653
13.45536 3.10770 13.75037 -0.002384 -0.024342 -0.014938
12.50489 1.92381 12.82476 0.008993 0.029200 -0.002318
0.93993 7.57439 4.64661 -0.003161 -0.038329 0.007236
1.39472 6.11073 3.73583 -0.009083 0.029429 0.005846
16.94643 6.85715 3.48805 0.016802 -0.011094 0.013469
14.58075 9.95914 4.13188 0.012185 -0.025455 0.010661
15.37142 8.41343 4.53622 0.006213 0.029480 -0.002340
14.62129 9.38769 5.81429 0.013583 0.002347 -0.021003
11.36232 14.44803 10.25474 0.004265 -0.043805 0.004098
10.39766 12.98194 10.09637 0.006264 0.027614 0.005759
10.44904 13.82742 11.64078 0.016939 -0.016184 -0.026047
15.69863 13.98691 2.26770 0.001476 -0.032325 -0.002302
16.04700 12.37327 2.93383 -0.002974 0.030111 -0.003589
14.59737 12.61584 1.95240 0.011913 0.025600 0.012890
13.41612 14.49003 12.71067 0.002688 0.030926 -0.003597
13.03174 16.20713 12.96560 0.002953 -0.030033 0.001219
11.80060 15.10748 12.34392 0.025120 0.015926 -0.002771
3.47435 11.71394 6.29888 0.023526 0.025550 0.009852
5.24661 11.66072 6.11433 -0.017923 0.031951 0.015507
4.50618 11.51755 7.72940 -0.000794 0.033690 -0.016936
9.17631 8.10135 9.41909 -0.018718 0.011107 -0.004289
8.09428 9.23682 8.58049 -0.002950 -0.040054 -0.005774
7.49537 8.26653 9.94850 0.013107 0.001096 -0.017455
13.36006 16.52650 4.03679 -0.001650 0.026907 -0.013283
14.23764 17.11075 2.61168 -0.024465 0.005964 0.009074
12.98460 0.90616 3.37931 -0.001453 -0.027918 0.002109
13.68412 3.97103 6.20383 0.000768 -0.008146 -0.026502
13.68406 4.77899 4.63580 -0.004715 -0.026642 -0.002713
12.90268 3.18273 4.80577 0.010645 0.031807 0.006881
15.82425 6.71952 7.02178 0.011628 -0.001744 0.003745
11.00935 6.36591 8.15051 0.012047 0.035277 -0.008500
0.67656 9.26978 8.95094 0.003623 -0.044701 -0.009553
16.11947 11.92186 11.11070 -0.003597 0.000088 -0.000340
10.12516 9.22610 13.41021 0.004693 -0.048749 -0.050887
9.13120 6.46938 16.41533 0.001778 -0.028989 -0.040405
15.03127 6.95651 0.63714 -0.005268 -0.004452 -0.008365
10.67300 7.75027 15.43788 -0.004455 -0.035881 -0.002389
12.04860 7.12160 14.47782 -0.024989 -0.013154 0.019799
10.89312 5.98152 15.20688 -0.003105 0.032960 0.007002
-----------------------------------------------------------------------------------
total drift: 0.056239 -0.040448 0.065636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8062466243 eV
energy without entropy= -2278.8296580135 energy(sigma->0) = -2278.81405042
d Force = 0.6049873E-01[ 0.454E-03, 0.121E+00] d Energy = 0.6014657E-01 0.352E-03
d Force = 0.3270729E+02[ 0.325E+02, 0.329E+02] d Ewald = 0.3270687E+02 0.416E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.5990323E-02 (-0.4754208E+00)
number of electron 1204.0000252 magnetization
augmentation part 54.0066095 magnetization
free energy = -0.227880026083E+04 energy without entropy= -0.227882410322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9523138E-02 (-0.1457598E-01)
number of electron 1204.0000252 magnetization
augmentation part 53.9982409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
1.0013
free energy = -0.227880978396E+04 energy without entropy= -0.227883358159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2546493E-02 (-0.5429498E-03)
number of electron 1204.0000252 magnetization
augmentation part 54.0000163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
1.0167 1.8108
free energy = -0.227880723747E+04 energy without entropy= -0.227883139247E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8296598E-03 (-0.4467150E-03)
number of electron 1204.0000252 magnetization
augmentation part 54.0012398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
1.8848 0.9050 0.9050
free energy = -0.227880640781E+04 energy without entropy= -0.227883133389E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1043611E-03 (-0.1168634E-03)
number of electron 1204.0000252 magnetization
augmentation part 54.0003213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
2.0438 1.0040 1.0040 0.7017
free energy = -0.227880630345E+04 energy without entropy= -0.227883155059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1117520E-03 (-0.3929679E-04)
number of electron 1204.0000252 magnetization
augmentation part 54.0002391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.2930 1.0994 1.0994 0.7948 0.7948
free energy = -0.227880619170E+04 energy without entropy= -0.227883187733E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1229136E-03 (-0.6422750E-05)
number of electron 1204.0000252 magnetization
augmentation part 54.0001965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
2.4245 1.2428 1.2428 0.9698 0.9698 0.7596
free energy = -0.227880606878E+04 energy without entropy= -0.227883244265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1358383E-03 (-0.1392228E-04)
number of electron 1204.0000252 magnetization
augmentation part 54.0000969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.4166 1.4373 0.9577 0.9577 1.1279 0.7981 1.1786
free energy = -0.227880593295E+04 energy without entropy= -0.227883331597E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2448814E-03 (-0.4854811E-04)
number of electron 1204.0000252 magnetization
augmentation part 54.0000845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
1.7275 2.3964 1.4849 0.9693 0.9693 1.0961 0.7844 0.2340
free energy = -0.227880617783E+04 energy without entropy= -0.227883167243E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1903289E-03 (-0.3969228E-04)
number of electron 1204.0000252 magnetization
augmentation part 53.9999806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.4722 1.3719 1.3719 1.5317 0.9573 0.9573 1.0990 0.7694 0.5313
free energy = -0.227880636816E+04 energy without entropy= -0.227883098596E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2187321E-03 (-0.2620506E-04)
number of electron 1204.0000252 magnetization
augmentation part 54.0000228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.3805 2.3805 2.5596 1.4236 1.2117 0.9280 0.9280 0.8469 0.6430 0.6430
free energy = -0.227880614942E+04 energy without entropy= -0.227883179333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.8502170E-03 (-0.1613189E-03)
number of electron 1204.0000252 magnetization
augmentation part 53.9985107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.5654 1.4896 1.4896 1.4465 1.2458 0.9286 0.9286 0.8469 0.6635 0.6635
0.5975
free energy = -0.227880529921E+04 energy without entropy= -0.227883629408E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.6854096E-03 (-0.8189219E-04)
number of electron 1204.0000252 magnetization
augmentation part 53.9998775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
2.4075 2.6366 1.9443 0.9060 0.9060 1.2095 1.2095 0.9359 0.9359 0.9412
0.8560 0.4923
free energy = -0.227880598462E+04 energy without entropy= -0.227883261752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7268816E-04 (-0.2900096E-04)
number of electron 1204.0000252 magnetization
augmentation part 54.0001622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.8020 2.9362 2.1495 0.8304 0.8304 0.9653 0.9653 1.1333 1.1333 0.8954
0.8954 0.5060 0.5060
free energy = -0.227880605730E+04 energy without entropy= -0.227883213001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.9788550E-05 (-0.4939112E-05)
number of electron 1204.0000252 magnetization
augmentation part 54.0001622 magnetization
free energy = -0.227880606709E+04 energy without entropy= -0.227883209708E+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 -89.5433 2 -90.0195 3 -90.3368 4 -88.7250 5 -89.6865
6 -88.9622 7 -90.0544 8 -89.3173 9 -89.3032 10 -88.8786
11 -89.1063 12 -88.8963 13 -89.4423 14 -88.7736 15 -88.6322
16 -89.9058 17 -89.9553 18 -90.1811 19 -91.0421 20 -89.6353
21 -88.6944 22 -89.5181 23 -89.0482 24 -88.2328 25 -90.1665
26 -89.0956 27 -89.3495 28 -90.1104 29 -89.1628 30 -89.2199
31 -87.7138 32 -89.1837 33 -89.3777 34 -89.1627 35 -90.0279
36 -88.8786 37 -88.5915 38 -89.3180 39 -87.9890 40 -90.6934
41 -91.3834 42 -90.9866 43 -90.1552 44 -89.0238 45 -89.9121
46 -89.2505 47 -90.1484 48 -88.5873 49 -90.5342 50 -89.1916
51 -88.9209 52 -89.3464 53 -88.6087 54 -89.4036 55 -89.5072
56 -89.3078 57 -89.2695 58 -89.0198 59 -89.0927 60 -89.4347
61 -89.5153 62 -89.5153 63 -89.7632 64 -89.8154 65 -88.1003
66 -90.4460 67 -90.2324 68 -89.3409 69 -89.8467 70 -54.0756
71 -54.2966 72 -52.8879 73 -53.4396 74 -52.8856 75 -53.3562
76 -53.1060 77 -53.0956 78 -54.7724 79 -52.7608 80 -52.9968
81 -53.4004 82 -53.2684 83 -52.9345 84 -52.8609 85 -53.1102
86 -53.2441 87 -52.2949 88 -52.5275 89 -53.6871 90 -53.1012
91 -52.8281 92 -53.4158 93 -51.8966 94 -53.4117 95 -54.2285
96 -52.8910 97 -53.4365 98 -53.1451 99 -53.4103 100 -53.2921
101 -54.4103 102 -53.1943 103 -53.1227 104 -53.1750 105 -53.3998
106 -53.3704 107 -52.5920 108 -52.9031 109 -52.7434 110 -52.5510
111 -53.1587 112 -52.4515 113 -51.6186 114 -54.5501 115 -52.8707
116 -53.7864 117 -53.1958 118 -52.6832 119 -53.3750 120 -52.9032
121 -52.8090 122 -53.1730 123 -52.6759 124 -53.1603 125 -52.6601
126 -53.6211 127 -53.4100 128 -54.1262 129 -75.3527 130 -75.0622
131 -75.3117 132 -75.4680 133 -75.1256 134 -75.4235 135 -74.9584
136 -75.2452 137 -75.7337 138 -76.5452 139 -75.2153 140 -74.9352
141 -75.5783 142 -75.5818 143 -74.6558 144 -75.7050 145 -75.9999
146 -75.6747 147 -76.0127 148 -77.2920 149 -76.0871 150 -75.5531
151 -75.5489 152 -75.3560 153 -75.1756 154 -75.2215 155 -75.5598
156 -75.5711 157 -75.3042 158 -75.6400 159 -75.5764 160 -75.4767
161 -74.4278 162 -75.2092 163 -71.6278 164 -74.4476 165 -75.0082
166 -75.0186 167 -75.3638 168 -74.8653 169 -75.3978 170 -75.0079
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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
19.127 26.690 0.003 0.012 -0.014 0.005 0.022 -0.026
26.690 37.249 0.004 0.016 -0.019 0.007 0.030 -0.036
0.003 0.004 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.274 0.000 0.001 7.969 0.001
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0.005 0.007 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.872 0.001
-0.026 -0.036 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
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0.444 -0.325 0.056 -0.293 -1.314 -0.011 0.122 0.414
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5130.99823 -8242.49519 -4994.42112 658.29558 -1740.94775 935.23489
Hartree 13083.52004 10479.65890 12500.88266 426.05879 -1745.52178 449.29672
E(xc) -4965.17414 -4966.73893 -4963.90746 1.46101 0.58862 1.39864
Local -22903.02408-17222.25408-22378.12620 -1050.65120 3539.39949 -1309.94090
n-local -581.53315 -579.90551 -546.22089 -12.47812 -3.59883 6.41561
augment 254.94768 256.05542 246.23863 0.63224 -2.26876 -5.05040
Kinetic 19037.87860 19096.58940 18898.81689 -20.30551 -37.27012 -104.74043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -199.7757331 -174.4824551 -232.1299565 3.0127999 10.3808585 -27.3858749
in kB -63.1385902 -55.1447168 -73.3640566 0.9521874 3.2808428 -8.6552331
external PRESSURE = -63.8824546 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.173E+02 0.209E+02 0.311E+02 -.554E-12 -.125E-11 -.320E-12 0.173E+02 -.210E+02 -.310E+02 0.643E-01 0.521E-01 -.552E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68444 1.48950 17.06829 -0.023449 -0.021164 -0.004757
4.51158 1.48179 6.58778 0.016641 -0.009617 0.093888
16.87524 4.75023 0.68463 -0.007318 -0.085946 0.062895
5.33403 4.14047 5.05662 0.050638 0.057372 -0.018544
1.69930 1.82226 9.01116 -0.000991 -0.012799 -0.091105
4.82062 1.80525 13.45212 -0.011785 -0.016081 0.105411
1.63950 4.68634 10.60798 0.006599 0.037571 0.050083
4.62746 4.63558 11.99714 -0.030458 0.060874 -0.097823
0.30173 7.92054 17.00745 0.022586 0.016888 -0.006917
4.34610 7.16421 6.14683 0.004022 0.003034 0.053380
1.16407 10.28442 2.23030 -0.007077 -0.000340 0.017918
4.20876 9.53325 3.76494 0.050923 -0.012693 -0.102571
1.47835 6.47565 7.93818 0.020405 0.006077 -0.005016
4.95516 6.87251 14.42173 -0.003445 -0.001605 0.068451
5.08275 10.02557 13.85965 0.018649 0.035137 0.022497
1.38287 13.31794 0.05261 -0.009665 -0.008123 -0.012315
4.49149 13.84389 7.05251 0.007092 0.093770 0.029722
1.69023 15.96204 2.19273 0.007192 -0.002376 0.034965
4.13507 16.06427 4.65695 0.014189 0.005252 -0.102482
1.47433 14.66773 7.97825 0.041006 -0.001602 0.007767
4.43247 13.08905 14.78571 0.072703 -0.013110 0.055318
1.60951 16.26711 10.72183 -0.004051 -0.038097 0.057503
4.64752 15.95082 12.37706 0.004772 -0.095896 -0.050284
6.90855 2.11406 15.69632 -0.032756 0.001204 -0.088341
9.98190 1.60315 6.53703 -0.012404 -0.021772 0.063751
7.06023 5.26091 2.94667 -0.002128 -0.032698 -0.011372
9.74547 4.07977 4.28323 -0.019250 0.004887 -0.016536
7.27091 1.46393 8.43776 -0.006822 -0.072298 -0.119045
9.87987 2.04688 14.61527 0.029318 -0.043515 0.115532
7.52306 4.35573 9.99333 -0.059756 0.036600 -0.044128
9.80422 4.39554 12.44306 0.294158 -0.465011 -0.520798
7.22366 7.03489 0.33339 -0.044771 0.031298 -0.027627
9.98487 7.38559 5.65686 -0.022999 -0.031879 0.035999
6.98638 9.93101 2.01439 0.015901 0.079282 0.022086
9.74053 10.21450 3.88937 -0.017660 0.053684 -0.074529
7.65088 6.88656 7.90424 -0.011727 0.031870 -0.082091
7.64125 11.23004 11.31758 -0.004884 0.060313 0.048721
10.27153 11.42743 12.86741 0.018481 0.254647 -0.103732
7.18932 12.25129 16.60576 -0.002320 0.005507 0.013906
10.24629 13.31616 6.58733 0.000788 -0.020110 0.023204
7.11896 16.04707 3.33554 0.034479 -0.024643 -0.083950
9.99419 16.06383 4.70446 -0.036110 -0.008193 -0.112379
7.47252 13.71472 8.62158 -0.016580 -0.046739 -0.059608
10.22986 13.85662 14.77022 -0.034960 -0.087571 0.080004
7.35915 16.22169 10.60004 -0.013051 -0.010841 0.113978
9.58752 16.58511 13.01988 -0.005328 -0.120289 -0.072487
12.33991 1.15681 16.72021 0.014987 -0.022433 -0.003747
15.96771 1.31769 7.53122 0.051689 0.068453 -0.020621
14.06760 3.26960 1.48914 0.043978 -0.046468 0.016631
15.38712 3.00783 4.65814 -0.025460 0.000955 -0.019513
12.91543 1.80780 8.96649 0.019183 -0.072993 -0.071942
15.46107 0.14914 15.57783 -0.055511 -0.033183 -0.059875
13.02777 3.88281 11.43462 0.007539 -0.021774 -0.019203
15.90114 5.04019 12.26865 0.015847 0.036931 -0.047749
13.26281 8.06360 16.96689 0.090829 0.095679 0.004148
16.99669 5.54356 5.57916 0.061419 0.050529 0.037898
12.13580 10.60577 1.53558 -0.019068 0.056511 0.063345
16.79729 10.36289 5.16640 0.013996 -0.024865 -0.057029
15.29487 8.21040 14.39281 -0.001131 0.009840 0.021087
12.36087 12.20290 11.09797 0.044021 0.045733 0.024839
14.92896 11.32314 12.94308 -0.007291 0.050712 -0.008747
12.62960 13.63898 16.83124 -0.053887 0.032886 -0.053820
16.03818 13.13939 6.79730 -0.007726 0.058556 0.067045
11.95475 16.34139 2.01560 -0.019346 -0.011899 0.037877
14.35842 13.48348 4.31114 0.048614 0.034355 -0.031192
13.17837 13.32455 8.49385 0.004822 0.024908 -0.101272
15.66295 13.34648 15.27425 0.015967 0.072623 0.038922
13.64138 15.85031 10.67871 0.002152 0.005127 0.031969
16.18688 16.02871 12.73960 0.015139 -0.023371 -0.063508
1.37150 0.56884 1.55370 -0.015486 -0.008372 -0.031366
0.90345 3.43101 0.01747 -0.001971 0.030041 -0.006136
4.03878 5.45693 5.37932 0.000877 -0.013535 -0.020400
3.22532 2.15595 7.87260 -0.000352 -0.089914 0.023780
5.82245 5.04595 10.58582 -0.003230 -0.136548 0.018124
17.05087 9.16040 1.25737 0.040479 -0.014694 -0.010739
2.78178 9.25946 2.49915 0.038104 0.106520 0.009264
2.83044 7.60249 7.26793 0.027249 -0.068357 -0.004253
17.14699 8.42933 9.17971 -0.016440 -0.003105 0.023237
3.99732 11.61557 13.55922 -0.013419 -0.017204 -0.014594
6.45248 10.17364 12.44522 -0.035722 0.070322 -0.001406
16.95350 8.54867 15.28135 -0.048562 -0.131025 0.014248
1.45228 12.09009 1.55428 0.008441 -0.019609 -0.016844
4.82114 14.88397 14.00101 0.006759 -0.013305 -0.039162
3.14698 15.41377 11.37007 0.020491 0.104329 -0.015746
3.05012 13.04318 16.24817 -0.030846 0.121550 -0.039914
10.48700 5.79017 4.72127 0.004655 0.010294 0.006646
11.53042 4.97940 11.72998 -0.056626 -0.050691 0.020372
8.57049 2.93267 15.59579 0.016720 -0.038768 -0.017504
10.16030 11.51781 5.56919 -0.000778 0.032021 -0.036569
5.82360 7.31393 7.40121 0.006750 -0.129729 -0.036894
6.51017 6.78120 15.63754 -0.067647 0.085055 0.033367
6.90073 12.32694 9.86513 0.058538 0.026970 0.029609
8.82298 12.94383 15.55047 -0.009168 0.125168 -0.022100
15.85158 1.44955 5.61502 0.031871 0.034474 0.054291
15.29661 2.55577 2.73943 -0.023045 0.128965 0.015272
14.67681 2.33320 8.42484 -0.019711 -0.093415 0.044574
11.65943 2.02739 7.42371 -0.015280 -0.135018 0.009177
12.71701 0.12880 9.91204 0.023781 0.010824 0.010639
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12.04752 7.12096 14.47859 0.014922 0.001109 -0.020946
10.89375 5.98473 15.20756 -0.016391 -0.042155 0.016030
-----------------------------------------------------------------------------------
total drift: 0.071636 -0.015248 0.077720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8060670931 eV
energy without entropy= -2278.8320970826 energy(sigma->0) = -2278.81474376
d Force =-0.7763275E-03[-0.382E-01, 0.367E-01] d Energy =-0.1795312E-03-0.597E-03
d Force =-0.4792394E+02[-0.481E+02,-0.477E+02] d Ewald =-0.4792355E+02-0.389E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.000180 1 .order 0.000776 -0.036671 0.038224
(g-gl).g = 0.430E-01 g.g = 0.423E-01 gl.gl = 0.120E+00
g(Force) = 0.423E-01 g(Stress)= 0.000E+00 ortho =-0.716E-03
gamma = 0.35686
trial = 0.87315
opt step = 0.43796 (harmonic = 0.42753) maximal distance =0.00393314
next E = -2278.815519 (d E = -0.00927)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7905153E-02 (-0.1181021E+00)
number of electron 1204.0000254 magnetization
augmentation part 53.9816949 magnetization
free energy = -0.227881396246E+04 energy without entropy= -0.227883781851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2357385E-02 (-0.3691343E-02)
number of electron 1204.0000254 magnetization
augmentation part 53.9862935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
1.0026
free energy = -0.227881631984E+04 energy without entropy= -0.227884031616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5959890E-03 (-0.1292739E-03)
number of electron 1204.0000254 magnetization
augmentation part 53.9849266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4305
1.0098 1.8512
free energy = -0.227881572385E+04 energy without entropy= -0.227883961041E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1704037E-03 (-0.1127418E-03)
number of electron 1204.0000254 magnetization
augmentation part 53.9840729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
1.8896 0.9044 0.9044
free energy = -0.227881555345E+04 energy without entropy= -0.227883930900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1553250E-04 (-0.2407930E-04)
number of electron 1204.0000254 magnetization
augmentation part 53.9845512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
2.1283 1.0091 1.0091 0.7601
free energy = -0.227881553792E+04 energy without entropy= -0.227883928241E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9680400E-05 (-0.9666101E-05)
number of electron 1204.0000254 magnetization
augmentation part 53.9845512 magnetization
free energy = -0.227881552824E+04 energy without entropy= -0.227883925548E+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 -89.5404 2 -90.0216 3 -90.3345 4 -88.7229 5 -89.6897
6 -88.9598 7 -90.0539 8 -89.3087 9 -89.3011 10 -88.8763
11 -89.1076 12 -88.8984 13 -89.4452 14 -88.7672 15 -88.6341
16 -89.9095 17 -89.9598 18 -90.1822 19 -91.0479 20 -89.6410
21 -88.6958 22 -89.5230 23 -89.0527 24 -88.2292 25 -90.1671
26 -89.0949 27 -89.3456 28 -90.1128 29 -89.1548 30 -89.2203
31 -87.7049 32 -89.1797 33 -89.3767 34 -89.1814 35 -90.0343
36 -88.8821 37 -88.5937 38 -89.3357 39 -88.0208 40 -90.6980
41 -91.3987 42 -90.9937 43 -90.1595 44 -89.0584 45 -89.9141
46 -89.2496 47 -90.1538 48 -88.5890 49 -90.5345 50 -89.1925
51 -88.9242 52 -89.3501 53 -88.6003 54 -89.4004 55 -89.5054
56 -89.3117 57 -89.2782 58 -89.0214 59 -89.0882 60 -89.4377
61 -89.5148 62 -89.5205 63 -89.7644 64 -89.8223 65 -88.1063
66 -90.4504 67 -90.2350 68 -89.3415 69 -89.8510 70 -54.0761
71 -54.2915 72 -52.8864 73 -53.4470 74 -52.8875 75 -53.3574
76 -53.1105 77 -53.0986 78 -54.7752 79 -52.7617 80 -52.9992
81 -53.4017 82 -53.2712 83 -52.9391 84 -52.8677 85 -53.1181
86 -53.2407 87 -52.2855 88 -52.5167 89 -53.6945 90 -53.1069
91 -52.8262 92 -53.4205 93 -51.9310 94 -53.4136 95 -54.2320
96 -52.8950 97 -53.4433 98 -53.1478 99 -53.4056 100 -53.2988
101 -54.4118 102 -53.1895 103 -53.1319 104 -53.1800 105 -53.4056
106 -53.3755 107 -52.5965 108 -52.9092 109 -52.7457 110 -52.5623
111 -53.1651 112 -52.4514 113 -51.6358 114 -54.5652 115 -52.8716
116 -53.7851 117 -53.2034 118 -52.6827 119 -53.3804 120 -52.9077
121 -52.8196 122 -53.1811 123 -52.6835 124 -53.1629 125 -52.6617
126 -53.6292 127 -53.4150 128 -54.1101 129 -75.3420 130 -75.0630
131 -75.3196 132 -75.4606 133 -75.1072 134 -75.4100 135 -74.9402
136 -75.2476 137 -75.7325 138 -76.5307 139 -75.2044 140 -74.9439
141 -75.5806 142 -75.5771 143 -74.6449 144 -75.6994 145 -75.9975
146 -75.6726 147 -76.0055 148 -77.3002 149 -76.0971 150 -75.5596
151 -75.5507 152 -75.3550 153 -75.1631 154 -75.2306 155 -75.5649
156 -75.5632 157 -75.3032 158 -75.6480 159 -75.5874 160 -75.4677
161 -74.4085 162 -75.1991 163 -71.5697 164 -74.4438 165 -75.0091
166 -75.0102 167 -75.3523 168 -74.8576 169 -75.4095 170 -75.0201
171 -75.2588 172 -74.9213 173 -75.3138 174 -74.9638 175 -75.1840
176 -75.1583 177 -74.6979 178 -73.5195 179 -76.0807 180 -76.0273
181 -76.1111 182 -77.2740 183 -75.6655 184 -75.5543 185 -75.2266
186 -75.4419 187 -75.1278 188 -75.3975 189 -74.2050 190 -75.8598
191 -76.5211 192 -75.7503 193 -74.9193 194 -75.5168 195 -75.0493
196 -75.4184 197 -75.4988 198 -75.4477 199 -75.5359 200 -75.3853
201 -75.2924 202 -75.1442 203 -75.5058 204 -75.4298 205 -75.4503
206 -75.3820 207 -75.2083 208 -75.6424 209 -75.6082 210 -75.4150
211 -75.4488 212 -75.5364 213 -75.3829 214 -75.3463 215 -75.5499
216 -75.1932 217 -36.7872 218 -35.8496 219 -35.1865 220 -37.0030
221 -35.7919 222 -37.0920 223 -35.1921 224 -35.0800 225 -35.4855
226 -34.9583 227 -34.0101 228 -35.3134 229 -37.6336 230 -35.2684
231 -35.4565 232 -35.4319 233 -36.6822 234 -36.6652 235 -35.6317
236 -36.0308 237 -35.4442 238 -37.6754 239 -38.0002 240 -36.9452
241 -37.1956 242 -36.7396 243 -37.1070 244 -37.0439 245 -37.0474
246 -36.5908 247 -36.8337 248 -37.2512 249 -37.1053 250 -36.5873
251 -36.9079 252 -36.9447 253 -37.1041 254 -36.2125 255 -36.1661
256 -36.8822 257 -37.0243 258 -36.4779 259 -37.1638 260 -36.1269
261 -37.3601 262 -38.0981 263 -36.8877 264 -37.2623 265 -37.0027
266 -37.1361 267 -37.1774 268 -37.0380 269 -36.8699 270 -37.2382
271 -37.3205 272 -36.9727 273 -37.7529 274 -37.9584 275 -36.9904
276 -37.2025 277 -36.8453 278 -37.2493 279 -36.9700 280 -37.0677
281 -36.5155 282 -36.6459 283 -37.2771 284 -37.0996 285 -36.7651
286 -36.8257 287 -36.8503 288 -37.1243 289 -36.1907 290 -36.6403
291 -36.9000 292 -37.0146 293 -36.3838 294 -37.0910 295 -36.1491
296 -37.4259 297 -38.2416 298 -36.9256 299 -37.1398 300 -36.9427
301 -37.1416 302 -37.2966 303 -37.0405 304 -37.0228 305 -37.1916
306 -37.4265 307 -37.1782 308 -36.5880 309 -36.5758 310 -36.6852
311 -36.8066 312 -36.7414 313 -36.8252 314 -36.6174 315 -36.6288
316 -36.6828 317 -36.3509 318 -36.2170 319 -36.5320 320 -37.0778
321 -36.9885 322 -37.1631 323 -36.3563 324 -36.4583 325 -36.4313
326 -35.5699 327 -35.5569 328 -35.5471 329 -37.7374 330 -38.0988
331 -38.0570 332 -36.8800 333 -36.7337 334 -36.8503 335 -37.5961
336 -37.4719 337 -37.2152 338 -37.1415 339 -37.1452 340 -37.3123
341 -36.5178 342 -36.6008 343 -36.4791 344 -37.1845 345 -37.2320
346 -37.2600 347 -36.6789 348 -36.7082 349 -36.6557 350 -36.7125
351 -36.6231 352 -36.5599 353 -37.0282 354 -36.9679 355 -36.9374
356 -36.5651 357 -36.6628 358 -36.5137 359 -36.8709 360 -36.8881
361 -37.0290 362 -36.4550 363 -36.5529 364 -36.5252 365 -37.4176
366 -37.6142 367 -37.5544 368 -37.1533 369 -37.2312 370 -37.3390
371 -39.2249 372 -36.7252 373 -37.0308 374 -39.7657 375 -39.6065
376 -38.9634 377 -39.7635 378 -36.3885 379 -36.5342 380 -36.2522
E-fermi : 0.7490 XC(G=0): -7.1807 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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118 -12.0824 2.00000
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125 -11.9074 2.00000
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145 -11.1798 2.00000
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149 -10.5064 2.00000
150 -10.4036 2.00000
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154 -9.8929 2.00000
155 -9.8462 2.00000
156 -9.8288 2.00000
157 -9.7874 2.00000
158 -9.6655 2.00000
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160 -9.5014 2.00000
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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 1004.60753 1004.60753 1004.60753
Ewald -5127.99416 -8263.49682 -5000.35361 657.80516 -1740.18577 937.02022
Hartree 13076.29348 10472.62352 12493.20800 424.32262 -1742.09382 450.58798
E(xc) -4964.62072 -4966.08459 -4963.32865 1.45427 0.59759 1.39229
Local -22897.83189-17195.85144-22364.32294 -1048.28789 3534.97056 -1313.03422
n-local -580.39690 -580.72020 -545.80514 -12.31911 -3.79355 6.54204
augment 254.87102 256.14285 246.21184 0.63008 -2.26587 -5.05151
Kinetic 19034.34736 19093.59203 18896.00396 -20.34150 -37.23429 -104.64071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -200.7242793 -179.1871166 -233.7789983 3.2636382 9.9948476 -27.1839130
in kB -63.4383757 -56.6316126 -73.8852319 1.0314642 3.1588451 -8.5914036
external PRESSURE = -64.6517401 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
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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-----------------------------------------------------------------------------------------------
-.165E+02 0.201E+02 0.286E+02 0.288E-12 -.152E-11 0.100E-11 0.166E+02 -.201E+02 -.286E+02 -.358E-01 0.226E-01 0.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68462 1.48842 17.06832 -0.017833 0.007004 -0.004185
4.51145 1.48163 6.58907 0.013922 -0.003048 0.036994
16.87491 4.74906 0.68552 0.000878 -0.035547 0.023648
5.33452 4.14093 5.05618 0.027353 0.028363 -0.003105
1.69967 1.82191 9.00928 -0.010302 0.001872 -0.024043
4.82038 1.80501 13.45367 0.004429 0.007652 0.040909
1.63924 4.68709 10.60898 0.010703 0.019346 0.019342
4.62698 4.63620 11.99579 -0.006567 0.037843 -0.036792
0.30247 7.92133 17.00697 -0.000020 -0.003163 0.003799
4.34617 7.16440 6.14772 0.001998 -0.002795 0.021621
1.16411 10.28426 2.23041 -0.005448 -0.000042 0.008413
4.20880 9.53416 3.76381 0.024383 -0.026768 -0.039407
1.47878 6.47535 7.93757 0.007070 0.009878 0.012643
4.95527 6.87273 14.42307 0.000443 -0.019019 0.019684
5.08331 10.02671 13.85985 -0.000507 -0.002654 0.007797
1.38309 13.31782 0.05195 -0.012531 -0.002318 0.004695
4.49181 13.84443 7.05315 -0.001859 0.050417 0.008063
1.69029 15.96184 2.19352 0.002771 0.004303 0.010563
4.13528 16.06400 4.65544 -0.002356 0.007822 -0.039392
1.47474 14.66720 7.97832 0.016247 0.011418 0.005962
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13.22119 16.57819 15.35350 -0.019335 -0.015833 -0.006073
15.03990 9.06884 12.08635 -0.000200 0.027369 0.004955
10.81442 12.44027 0.53331 0.001805 -0.018333 0.008076
16.47789 14.62941 4.85944 -0.009611 -0.014390 0.001901
13.72117 14.91978 1.45843 -0.010953 -0.005145 -0.003041
0.21502 14.77196 14.29084 -0.008452 -0.013295 0.004915
6.49560 4.21649 7.20078 0.003847 -0.002243 0.000411
7.38447 3.26135 6.01731 0.024358 -0.011393 -0.000434
7.49635 5.02634 5.98711 0.005574 -0.002204 -0.006866
3.58006 3.14062 15.10961 0.009841 0.005170 0.008943
2.49379 2.03555 14.22277 -0.003561 0.004735 0.008863
3.53732 1.40766 15.51986 0.006893 0.007716 0.008889
3.34880 7.08300 16.29543 0.000593 -0.004820 0.007580
2.51714 6.48304 14.82809 -0.002774 -0.000205 0.000423
3.56722 5.39974 15.78213 0.005090 -0.010249 0.010960
5.16895 8.96009 16.18600 0.018834 -0.004887 0.013716
4.92461 10.71220 16.36624 0.008557 0.006316 0.009219
3.63587 9.68539 15.68233 -0.001851 0.004395 0.006723
0.39455 16.29532 6.39570 0.004559 -0.012693 0.003428
2.07348 16.73665 6.74989 0.014006 -0.012017 0.012115
1.70435 15.37128 5.66593 0.002007 0.007496 0.001229
6.23654 7.45805 3.55522 0.000334 -0.026448 -0.006881
7.08685 6.77055 4.94886 0.000780 -0.006916 -0.011396
7.98946 7.44092 3.58101 -0.003825 -0.027545 -0.005491
6.97466 9.73726 16.14820 0.000953 0.035860 0.008015
7.77745 10.55997 14.77993 -0.002989 0.010938 0.013679
8.63861 10.24889 16.28032 -0.001849 0.024262 0.001336
7.24013 14.87060 1.21164 -0.005157 -0.006778 -0.009099
6.73095 16.57966 0.99505 -0.008930 -0.011658 -0.006979
8.46092 16.19531 1.32262 -0.006482 -0.011783 -0.001152
16.19030 15.99967 7.67935 0.008557 0.031234 -0.009932
15.68661 16.77716 9.16769 0.002008 0.009578 -0.015617
14.52778 16.58031 7.83870 0.012053 0.015365 0.000466
12.24576 4.43320 2.49392 0.006576 0.009350 -0.005365
13.64002 5.55823 2.38150 0.015220 -0.026676 -0.001078
12.65408 5.20082 0.93837 0.007162 -0.018547 0.001216
16.97404 15.80534 16.79302 -0.008638 0.008116 -0.003148
15.30517 15.17740 16.85273 -0.015995 0.011384 -0.013914
15.75017 16.58959 0.64379 0.001450 -0.009697 0.004967
14.28055 2.04949 12.57797 0.006414 0.012540 -0.007796
13.45531 3.10691 13.74989 -0.000126 -0.012533 -0.001311
12.50543 1.92486 12.82468 -0.006485 0.011034 -0.003296
0.93960 7.57266 4.64652 0.002420 -0.013061 0.019806
1.39438 6.11162 3.73604 0.005313 0.012985 -0.003407
16.94682 6.85684 3.48833 0.004370 -0.009171 0.004530
14.58112 9.95838 4.13224 0.000863 -0.008856 -0.001905
15.37142 8.41515 4.53644 0.016522 0.003053 -0.008071
14.62157 9.38778 5.81386 0.003138 0.003237 -0.004178
11.36224 14.44620 10.25515 0.013681 -0.016805 -0.006363
10.39791 12.98284 10.09665 -0.004382 0.009301 -0.004415
10.44944 13.82696 11.64018 0.002580 -0.010756 0.001085
15.69839 13.98542 2.26789 0.014159 0.002898 -0.014199
16.04664 12.37438 2.93367 0.014774 0.006981 0.003687
14.59770 12.61660 1.95279 -0.003140 0.011614 -0.001466
13.41589 14.49136 12.71036 0.017050 -0.000782 0.006741
13.03171 16.20578 12.96529 0.007127 -0.000042 0.017387
11.80113 15.10789 12.34385 -0.005938 0.006162 -0.001354
3.47491 11.71460 6.29909 0.011597 0.024097 0.003477
5.24617 11.66156 6.11469 -0.007738 0.030546 0.007123
4.50615 11.51848 7.72887 -0.000346 0.036263 -0.012054
9.17593 8.10166 9.41903 -0.003946 0.005566 0.001183
8.09425 9.23495 8.58070 -0.005015 -0.013847 -0.019063
7.49562 8.26658 9.94818 0.003902 -0.001496 -0.005292
13.36002 16.52735 4.03627 0.001080 0.008444 0.003870
14.23714 17.11089 2.61183 -0.002535 0.004399 -0.002251
12.98480 0.90444 3.37914 -0.011176 0.006410 0.006750
13.68413 3.97080 6.20325 0.001117 -0.004607 -0.005725
13.68399 4.77742 4.63611 -0.002487 0.008964 -0.017820
12.90311 3.18377 4.80606 -0.003497 0.012475 0.000631
15.82448 6.71920 7.02150 0.007537 -0.009471 -0.008150
11.00981 6.36707 8.15015 -0.011477 0.007829 0.007030
0.67632 9.26808 8.95079 0.017906 -0.019531 -0.013552
16.11940 11.92181 11.11083 -0.001996 -0.005824 0.017600
10.12533 9.22662 13.40959 0.005653 0.077553 0.014297
9.13106 6.46901 16.41491 -0.028481 0.022010 0.044473
15.03087 6.95660 0.63707 -0.019011 0.004007 -0.002873
10.67321 7.74891 15.43775 -0.023605 -0.003841 0.000181
12.04806 7.12128 14.47821 -0.005679 -0.006119 0.000022
10.89343 5.98313 15.20722 -0.009245 -0.003857 0.011609
-----------------------------------------------------------------------------------
total drift: 0.067739 -0.024442 0.064162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8155282364 eV
energy without entropy= -2278.8392554836 energy(sigma->0) = -2278.82343732
d Force = 0.9534181E-02[ 0.171E-04, 0.191E-01] d Energy = 0.9461143E-02 0.730E-04
d Force = 0.2393016E+02[ 0.239E+02, 0.240E+02] d Ewald = 0.2393011E+02 0.498E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4899999E-02 (-0.2433881E+00)
number of electron 1204.0000252 magnetization
augmentation part 53.9995334 magnetization
free energy = -0.227882043792E+04 energy without entropy= -0.227884406483E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3854188E-02 (-0.5435071E-02)
number of electron 1204.0000252 magnetization
augmentation part 53.9970950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
0.9427
free energy = -0.227882429210E+04 energy without entropy= -0.227884799913E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8302085E-03 (-0.1884316E-03)
number of electron 1204.0000252 magnetization
augmentation part 53.9969377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3899
1.0576 1.7222
free energy = -0.227882346189E+04 energy without entropy= -0.227884724511E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2468289E-03 (-0.1321310E-03)
number of electron 1204.0000252 magnetization
augmentation part 53.9980368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.9062 0.9825 0.9825
free energy = -0.227882321507E+04 energy without entropy= -0.227884707063E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7441573E-05 (-0.3471331E-04)
number of electron 1204.0000252 magnetization
augmentation part 53.9977434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.1328 1.0703 1.0703 0.7267
free energy = -0.227882322251E+04 energy without entropy= -0.227884710020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6165807E-05 (-0.8029171E-05)
number of electron 1204.0000252 magnetization
augmentation part 53.9977434 magnetization
free energy = -0.227882321634E+04 energy without entropy= -0.227884710840E+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 -89.5376 2 -90.0142 3 -90.3372 4 -88.7154 5 -89.6771
6 -88.9408 7 -90.0596 8 -89.3133 9 -89.2941 10 -88.8766
11 -89.1102 12 -88.8930 13 -89.4461 14 -88.7688 15 -88.6269
16 -89.9100 17 -89.9486 18 -90.1889 19 -91.0488 20 -89.6384
21 -88.6988 22 -89.5277 23 -89.0547 24 -88.2228 25 -90.1683
26 -89.0949 27 -89.3397 28 -90.1103 29 -89.1546 30 -89.2092
31 -87.7317 32 -89.1868 33 -89.3709 34 -89.1830 35 -90.0385
36 -88.8830 37 -88.5934 38 -89.3127 39 -87.9962 40 -90.6986
41 -91.4027 42 -90.9945 43 -90.1578 44 -89.0310 45 -89.9144
46 -89.2450 47 -90.1548 48 -88.5881 49 -90.5355 50 -89.1855
51 -88.9284 52 -89.3484 53 -88.6025 54 -89.3991 55 -89.4998
56 -89.3028 57 -89.2732 58 -89.0121 59 -89.0861 60 -89.4332
61 -89.5075 62 -89.5205 63 -89.7573 64 -89.8242 65 -88.0979
66 -90.4610 67 -90.2453 68 -89.3435 69 -89.8624 70 -54.0780
71 -54.2945 72 -52.8794 73 -53.4409 74 -52.8868 75 -53.3586
76 -53.1114 77 -53.1020 78 -54.7762 79 -52.7576 80 -52.9997
81 -53.4007 82 -53.2724 83 -52.9401 84 -52.8763 85 -53.1188
86 -53.2364 87 -52.3019 88 -52.5157 89 -53.6945 90 -53.1110
91 -52.8317 92 -53.4201 93 -51.9000 94 -53.4145 95 -54.2371
96 -52.8969 97 -53.4478 98 -53.1464 99 -53.4032 100 -53.3052
101 -54.4132 102 -53.1847 103 -53.1253 104 -53.1748 105 -53.4050
106 -53.3832 107 -52.5947 108 -52.9005 109 -52.7459 110 -52.5534
111 -53.1606 112 -52.4483 113 -51.6162 114 -54.5649 115 -52.8666
116 -53.7805 117 -53.1994 118 -52.6814 119 -53.3761 120 -52.9031
121 -52.8148 122 -53.1796 123 -52.6878 124 -53.1481 125 -52.6605
126 -53.6315 127 -53.4110 128 -54.0919 129 -75.3318 130 -75.0652
131 -75.3201 132 -75.4528 133 -75.0967 134 -75.4094 135 -74.9530
136 -75.2567 137 -75.7267 138 -76.5303 139 -75.2073 140 -74.9545
141 -75.5861 142 -75.5878 143 -74.6444 144 -75.7088 145 -75.9972
146 -75.6751 147 -76.0023 148 -77.2998 149 -76.1026 150 -75.5592
151 -75.5493 152 -75.3638 153 -75.1534 154 -75.2358 155 -75.5702
156 -75.5642 157 -75.3055 158 -75.6529 159 -75.5880 160 -75.4667
161 -74.4329 162 -75.1872 163 -71.5691 164 -74.4588 165 -75.0114
166 -75.0214 167 -75.3529 168 -74.8705 169 -75.4113 170 -75.0294
171 -75.2655 172 -74.9185 173 -75.2797 174 -74.9525 175 -75.1769
176 -75.1576 177 -74.6993 178 -73.4998 179 -76.0840 180 -76.0288
181 -76.1205 182 -77.2762 183 -75.6636 184 -75.5513 185 -75.2207
186 -75.4366 187 -75.1183 188 -75.4041 189 -74.2000 190 -75.8618
191 -76.5242 192 -75.7389 193 -74.9277 194 -75.5204 195 -75.0527
196 -75.4171 197 -75.5013 198 -75.4478 199 -75.5274 200 -75.3866
201 -75.2908 202 -75.1479 203 -75.5088 204 -75.4306 205 -75.4510
206 -75.3849 207 -75.2011 208 -75.6530 209 -75.6140 210 -75.4194
211 -75.4594 212 -75.5433 213 -75.3978 214 -75.3539 215 -75.5525
216 -75.1898 217 -36.7943 218 -35.8450 219 -35.1760 220 -37.0159
221 -35.7859 222 -37.1083 223 -35.1814 224 -35.0812 225 -35.4773
226 -34.9571 227 -34.0052 228 -35.3175 229 -37.6351 230 -35.2659
231 -35.4558 232 -35.4321 233 -36.6811 234 -36.6726 235 -35.6335
236 -36.0373 237 -35.4400 238 -37.6758 239 -38.0086 240 -36.9428
241 -37.1764 242 -36.7161 243 -37.1046 244 -37.0259 245 -37.0441
246 -36.5941 247 -36.8314 248 -37.2557 249 -37.1024 250 -36.5889
251 -36.9028 252 -36.9223 253 -37.1047 254 -36.2288 255 -36.1554
256 -36.8779 257 -37.0074 258 -36.4620 259 -37.1573 260 -36.0869
261 -37.3661 262 -38.0780 263 -36.8740 264 -37.2701 265 -37.0009
266 -37.1299 267 -37.1858 268 -37.0410 269 -36.8635 270 -37.2277
271 -37.3116 272 -36.9735 273 -37.7527 274 -37.9670 275 -36.9946
276 -37.1949 277 -36.8500 278 -37.2504 279 -36.9784 280 -37.0714
281 -36.5166 282 -36.6310 283 -37.2545 284 -37.1035 285 -36.7567
286 -36.8341 287 -36.8531 288 -37.1261 289 -36.1953 290 -36.6504
291 -36.8886 292 -37.0215 293 -36.3845 294 -37.0914 295 -36.1307
296 -37.4202 297 -38.2548 298 -36.9374 299 -37.1190 300 -36.9457
301 -37.1391 302 -37.2891 303 -37.0399 304 -37.0184 305 -37.2013
306 -37.4319 307 -37.1901 308 -36.6001 309 -36.5640 310 -36.6804
311 -36.7850 312 -36.7504 313 -36.8162 314 -36.6177 315 -36.6434
316 -36.6660 317 -36.3344 318 -36.2032 319 -36.5408 320 -37.0882
321 -36.9825 322 -37.1680 323 -36.3633 324 -36.4727 325 -36.4388
326 -35.5550 327 -35.5557 328 -35.5463 329 -37.7416 330 -38.1007
331 -38.0704 332 -36.8761 333 -36.7454 334 -36.8623 335 -37.6036
336 -37.4687 337 -37.2228 338 -37.1558 339 -37.1390 340 -37.3163
341 -36.5232 342 -36.6065 343 -36.4808 344 -37.1718 345 -37.2362
346 -37.2695 347 -36.6829 348 -36.6893 349 -36.6678 350 -36.7051
351 -36.6249 352 -36.5727 353 -37.0198 354 -36.9677 355 -36.9460
356 -36.5637 357 -36.6596 358 -36.5283 359 -36.8726 360 -36.8900
361 -37.0247 362 -36.4687 363 -36.5411 364 -36.5395 365 -37.4260
366 -37.6338 367 -37.5408 368 -37.1654 369 -37.2146 370 -37.3410
371 -39.2231 372 -36.7327 373 -37.0282 374 -39.7705 375 -39.6081
376 -38.9808 377 -39.7623 378 -36.3621 379 -36.5341 380 -36.2186
E-fermi : 0.7574 XC(G=0): -7.1798 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6636 2.00000
2 -21.2249 2.00000
3 -20.6785 2.00000
4 -20.5306 2.00000
5 -20.5227 2.00000
6 -20.4092 2.00000
7 -20.3615 2.00000
8 -20.2705 2.00000
9 -20.2546 2.00000
10 -20.2217 2.00000
11 -20.2028 2.00000
12 -20.1781 2.00000
13 -20.1639 2.00000
14 -20.1214 2.00000
15 -20.1205 2.00000
16 -20.0881 2.00000
17 -20.0374 2.00000
18 -19.9366 2.00000
19 -19.8882 2.00000
20 -19.8444 2.00000
21 -19.8185 2.00000
22 -19.7869 2.00000
23 -19.7522 2.00000
24 -19.7344 2.00000
25 -19.7113 2.00000
26 -19.6921 2.00000
27 -19.6850 2.00000
28 -19.6477 2.00000
29 -19.6406 2.00000
30 -19.6246 2.00000
31 -19.5978 2.00000
32 -19.5791 2.00000
33 -19.5311 2.00000
34 -19.5029 2.00000
35 -19.4834 2.00000
36 -19.4639 2.00000
37 -19.4378 2.00000
38 -19.4165 2.00000
39 -19.3646 2.00000
40 -19.3415 2.00000
41 -19.3262 2.00000
42 -19.3207 2.00000
43 -19.2982 2.00000
44 -19.2891 2.00000
45 -19.2505 2.00000
46 -19.2461 2.00000
47 -19.2160 2.00000
48 -19.2057 2.00000
49 -19.1996 2.00000
50 -19.1605 2.00000
51 -19.1579 2.00000
52 -19.1460 2.00000
53 -19.1202 2.00000
54 -19.1000 2.00000
55 -19.0836 2.00000
56 -19.0658 2.00000
57 -19.0525 2.00000
58 -19.0440 2.00000
59 -19.0291 2.00000
60 -19.0000 2.00000
61 -18.9877 2.00000
62 -18.9700 2.00000
63 -18.9642 2.00000
64 -18.9525 2.00000
65 -18.9249 2.00000
66 -18.8806 2.00000
67 -18.8793 2.00000
68 -18.8700 2.00000
69 -18.8672 2.00000
70 -18.8118 2.00000
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72 -18.7951 2.00000
73 -18.7892 2.00000
74 -18.7497 2.00000
75 -18.7199 2.00000
76 -18.6840 2.00000
77 -18.6668 2.00000
78 -18.6503 2.00000
79 -18.6371 2.00000
80 -18.5919 2.00000
81 -18.4994 2.00000
82 -18.3815 2.00000
83 -18.3494 2.00000
84 -18.3311 2.00000
85 -18.0649 2.00000
86 -18.0046 2.00000
87 -17.1360 2.00000
88 -15.1830 2.00000
89 -13.6341 2.00000
90 -13.5869 2.00000
91 -13.2465 2.00000
92 -13.0674 2.00000
93 -12.9733 2.00000
94 -12.8638 2.00000
95 -12.7921 2.00000
96 -12.7622 2.00000
97 -12.7458 2.00000
98 -12.6907 2.00000
99 -12.6424 2.00000
100 -12.5764 2.00000
101 -12.5449 2.00000
102 -12.5054 2.00000
103 -12.4837 2.00000
104 -12.4399 2.00000
105 -12.4186 2.00000
106 -12.3894 2.00000
107 -12.3586 2.00000
108 -12.3294 2.00000
109 -12.3069 2.00000
110 -12.2890 2.00000
111 -12.2497 2.00000
112 -12.2403 2.00000
113 -12.2164 2.00000
114 -12.1693 2.00000
115 -12.1589 2.00000
116 -12.1266 2.00000
117 -12.1222 2.00000
118 -12.0852 2.00000
119 -12.0697 2.00000
120 -12.0178 2.00000
121 -12.0016 2.00000
122 -11.9670 2.00000
123 -11.9396 2.00000
124 -11.9363 2.00000
125 -11.9078 2.00000
126 -11.8895 2.00000
127 -11.8685 2.00000
128 -11.8534 2.00000
129 -11.8403 2.00000
130 -11.7942 2.00000
131 -11.7729 2.00000
132 -11.7528 2.00000
133 -11.7317 2.00000
134 -11.6980 2.00000
135 -11.6399 2.00000
136 -11.6271 2.00000
137 -11.6184 2.00000
138 -11.6077 2.00000
139 -11.5413 2.00000
140 -11.5381 2.00000
141 -11.4796 2.00000
142 -11.4280 2.00000
143 -11.4121 2.00000
144 -11.3337 2.00000
145 -11.1824 2.00000
146 -11.0879 2.00000
147 -11.0652 2.00000
148 -10.6468 2.00000
149 -10.5013 2.00000
150 -10.4011 2.00000
151 -10.1635 2.00000
152 -10.1139 2.00000
153 -10.0812 2.00000
154 -9.8962 2.00000
155 -9.8493 2.00000
156 -9.8330 2.00000
157 -9.7926 2.00000
158 -9.6719 2.00000
159 -9.6129 2.00000
160 -9.5055 2.00000
161 -9.4937 2.00000
162 -9.4195 2.00000
163 -9.3949 2.00000
164 -9.3523 2.00000
165 -9.3267 2.00000
166 -9.2167 2.00000
167 -9.2020 2.00000
168 -9.1801 2.00000
169 -9.0985 2.00000
170 -9.0106 2.00000
171 -8.9892 2.00000
172 -8.9408 2.00000
173 -8.9009 2.00000
174 -8.8528 2.00000
175 -8.8213 2.00000
176 -8.7502 2.00000
177 -8.7147 2.00000
178 -8.6711 2.00000
179 -8.6045 2.00000
180 -8.4693 2.00000
181 -8.4208 2.00000
182 -8.3470 2.00000
183 -8.2958 2.00000
184 -8.2395 2.00000
185 -8.2093 2.00000
186 -8.1862 2.00000
187 -8.1136 2.00000
188 -8.1020 2.00000
189 -8.0528 2.00000
190 -7.9981 2.00000
191 -7.9785 2.00000
192 -7.9338 2.00000
193 -7.8620 2.00000
194 -7.8009 2.00000
195 -7.7551 2.00000
196 -7.7182 2.00000
197 -7.6832 2.00000
198 -7.6464 2.00000
199 -7.6151 2.00000
200 -7.5884 2.00000
201 -7.5570 2.00000
202 -7.5347 2.00000
203 -7.4974 2.00000
204 -7.4525 2.00000
205 -7.4287 2.00000
206 -7.3558 2.00000
207 -7.3525 2.00000
208 -7.3045 2.00000
209 -7.2838 2.00000
210 -7.2609 2.00000
211 -7.2237 2.00000
212 -7.2043 2.00000
213 -7.1605 2.00000
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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 1004.60753 1004.60753 1004.60753
Ewald -5105.32040 -8273.60479 -4982.32672 657.68461 -1745.29786 937.69232
Hartree 13090.36276 10478.49554 12502.00959 425.56367 -1747.01262 449.73674
E(xc) -4965.08064 -4966.52957 -4963.78287 1.45716 0.59534 1.39264
Local -22933.15747-17195.17789-22389.60511 -1049.54919 3545.12507 -1312.67874
n-local -579.66404 -581.38188 -545.13205 -12.44437 -3.84710 6.59682
augment 254.87851 256.30067 246.20435 0.63999 -2.26653 -5.05908
Kinetic 19035.12096 19098.62168 18896.64125 -20.17612 -37.16366 -104.84560
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.2527933 -178.6687031 -231.3840237 3.1757542 10.1326342 -27.1648921
in kB -62.6572691 -56.4677694 -73.1283066 1.0036887 3.2023921 -8.5853920
external PRESSURE = -64.0844484 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.347E+02 0.282E+02 0.279E+02 0.388E+02 -.300E+02 -.311E+02 -.406E+01 0.185E+01 0.321E+01 0.944E-04 0.887E-04 0.420E-04
0.582E+01 0.474E+02 -.480E+02 -.547E+01 -.499E+02 0.527E+02 -.352E+00 0.250E+01 -.471E+01 -.135E-03 0.149E-04 0.161E-03
-.534E+02 -.861E+01 -.300E+02 0.586E+02 0.793E+01 0.318E+02 -.508E+01 0.673E+00 -.179E+01 0.239E-03 -.109E-02 -.578E-03
0.366E+01 -.535E+02 0.141E+02 -.385E+01 0.583E+02 -.164E+02 0.194E+00 -.484E+01 0.230E+01 0.332E-03 -.590E-03 -.400E-03
0.298E+02 -.139E+02 -.451E+02 -.330E+02 0.141E+02 0.495E+02 0.315E+01 -.137E+00 -.441E+01 0.126E-03 -.106E-02 -.675E-03
-.161E+02 0.203E+02 -.436E+02 0.166E+02 -.232E+02 0.483E+02 -.510E+00 0.289E+01 -.461E+01 -.186E-03 -.677E-04 -.252E-03
-.528E+02 0.284E+01 0.964E+01 0.577E+02 -.290E+01 -.121E+02 -.481E+01 0.536E-01 0.242E+01 -.202E-03 -.271E-03 -.357E-03
0.876E+01 -.455E+02 -.187E+02 -.101E+02 0.505E+02 0.201E+02 0.137E+01 -.498E+01 -.135E+01 -.991E-04 -.153E-03 -.210E-03
0.108E+02 -.224E+02 -.430E+02 -.112E+02 0.233E+02 0.485E+02 0.399E+00 -.959E+00 -.542E+01 -.721E-05 -.293E-03 0.511E-03
0.101E+02 -.532E+02 0.197E+02 -.105E+02 0.581E+02 -.219E+02 0.405E+00 -.489E+01 0.231E+01 0.443E-04 -.209E-03 0.248E-03
0.344E+02 0.184E+02 0.169E+02 -.387E+02 -.213E+02 -.184E+02 0.425E+01 0.292E+01 0.151E+01 0.143E-03 -.425E-03 0.322E-03
0.231E+02 -.581E+02 -.644E+02 -.216E+02 0.625E+02 0.708E+02 -.148E+01 -.449E+01 -.635E+01 0.427E-04 0.107E-04 0.977E-03
0.797E+01 0.238E+02 -.408E+02 -.118E+02 -.272E+02 0.432E+02 0.378E+01 0.335E+01 -.239E+01 0.239E-03 -.247E-03 0.553E-03
-.337E+02 -.597E+02 -.102E+02 0.371E+02 0.640E+02 0.910E+01 -.341E+01 -.429E+01 0.114E+01 -.363E-03 -.549E-03 0.790E-03
-.223E+02 -.256E+01 0.909E+02 0.211E+02 0.522E+01 -.987E+02 0.116E+01 -.266E+01 0.776E+01 0.223E-03 0.405E-03 -.918E-05
0.208E+01 0.103E+03 0.405E+02 -.222E+01 -.111E+03 -.439E+02 0.143E+00 0.763E+01 0.333E+01 0.126E-03 -.867E-03 -.116E-02
-.291E+02 0.487E+02 0.640E+02 0.317E+02 -.528E+02 -.707E+02 -.258E+01 0.411E+01 0.671E+01 -.904E-03 -.128E-02 0.615E-03
-.573E+02 0.482E+02 0.106E+02 0.635E+02 -.526E+02 -.132E+02 -.619E+01 0.442E+01 0.258E+01 0.516E-03 -.117E-03 -.810E-04
0.372E+02 -.318E+02 0.125E+02 -.411E+02 0.360E+02 -.121E+02 0.388E+01 -.414E+01 -.376E+00 0.410E-03 -.197E-02 0.659E-03
-.206E+02 -.289E+01 0.604E+02 0.237E+02 0.379E+01 -.649E+02 -.310E+01 -.894E+00 0.450E+01 0.717E-03 -.171E-02 -.442E-03
0.188E+02 0.429E+02 0.102E+02 -.216E+02 -.478E+02 -.112E+02 0.281E+01 0.495E+01 0.103E+01 0.374E-04 -.151E-02 -.472E-03
-----------------------------------------------------------------------------------------------
-.163E+02 0.193E+02 0.289E+02 -.263E-12 -.112E-11 0.332E-12 0.163E+02 -.194E+02 -.289E+02 0.328E-01 0.443E-01 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68380 1.48955 17.06814 0.002673 -0.018931 0.001360
4.51208 1.48164 6.58944 -0.003953 0.021359 0.025096
16.87521 4.74865 0.68571 -0.010878 0.008792 -0.001957
5.33516 4.14164 5.05641 -0.024786 0.010025 -0.002738
1.69898 1.82226 9.00987 0.025009 -0.017919 -0.034654
4.82074 1.80550 13.45398 -0.006299 -0.015933 0.007695
1.63986 4.68722 10.60891 -0.008386 -0.024196 0.000625
4.62712 4.63714 11.99548 -0.006710 -0.037151 -0.021409
0.30188 7.92058 17.00750 0.019946 0.000160 -0.005719
4.34619 7.16415 6.14783 0.002665 -0.018254 0.011054
1.16387 10.28439 2.23064 -0.002963 0.008062 0.010267
4.20970 9.53242 3.76322 -0.012162 -0.003460 -0.007545
1.47870 6.47596 7.93854 0.011285 -0.010358 -0.025288
4.95519 6.87184 14.42274 0.014812 0.036395 0.018113
5.08284 10.02569 13.85998 0.011092 0.024772 -0.011560
1.38243 13.31783 0.05265 0.005789 -0.001845 -0.007211
4.49148 13.84591 7.05294 0.006232 0.001076 0.012398
1.69035 15.96216 2.19328 0.006000 -0.010370 0.000698
4.13502 16.06452 4.65515 0.016540 0.007176 0.007664
1.47503 14.66806 7.97849 0.012698 -0.026975 -0.017370
4.43306 13.08895 14.78609 0.048376 -0.009964 0.029358
1.60926 16.26632 10.72295 0.007893 0.026680 -0.017291
4.64759 15.94946 12.37585 0.012437 0.011156 0.010323
6.90838 2.11462 15.69447 -0.018271 -0.016905 -0.026472
9.98155 1.60275 6.53804 -0.002011 0.001269 0.010847
7.06021 5.26062 2.94621 0.004285 -0.013756 0.023524
9.74481 4.08011 4.28322 0.011153 0.009481 -0.003425
7.27097 1.46275 8.43575 -0.007866 0.011760 -0.018914
9.88051 2.04756 14.61621 0.004891 -0.081516 0.079319
7.52327 4.35629 9.99343 -0.077522 0.009055 -0.063162
9.80752 4.39079 12.43743 -0.015230 -0.002748 -0.023488
7.22322 7.03518 0.33281 0.005285 0.019223 -0.027458
9.98439 7.38485 5.65777 -0.010312 -0.018292 -0.017619
6.98659 9.93021 2.01586 -0.002276 0.106190 -0.041227
9.74022 10.21493 3.88804 0.010908 0.005647 -0.014251
7.65081 6.88706 7.90294 -0.011006 -0.014564 -0.026061
7.64083 11.23098 11.31815 -0.001667 0.018934 0.021390
10.27159 11.43122 12.86467 0.003159 -0.009685 0.059491
7.18785 12.25080 16.60605 0.013137 -0.023597 -0.001510
10.24644 13.31620 6.58769 -0.010318 -0.012787 0.006184
7.11945 16.04643 3.33481 -0.014542 -0.007714 0.003284
9.99385 16.06385 4.70241 -0.021672 0.006116 -0.000063
7.47215 13.71383 8.62067 -0.007798 0.004591 -0.014849
10.23026 13.85630 14.77088 -0.053448 -0.046977 0.039055
7.35892 16.22174 10.60202 0.006405 0.008696 0.019612
9.58732 16.58394 13.01833 0.002520 -0.051757 0.007792
12.34015 1.15657 16.71991 -0.001790 -0.002156 0.006315
15.96846 1.31907 7.53111 0.032184 0.014676 -0.008465
14.06833 3.26864 1.48950 -0.002806 -0.013534 -0.005997
15.38662 3.00793 4.65799 0.006383 0.007460 -0.003108
12.91575 1.80677 8.96562 0.002223 -0.036214 -0.015810
15.45988 0.14813 15.57652 0.009187 0.010482 0.002307
13.02716 3.88282 11.43447 0.043877 -0.024713 -0.004379
15.90118 5.04079 12.26738 0.011767 0.018553 0.000502
13.26447 8.06522 16.96676 -0.016418 0.001089 -0.014471
16.99803 5.54475 5.58027 -0.026563 -0.027095 -0.021313
12.13555 10.60643 1.53662 -0.003015 0.018815 0.006513
16.79749 10.36265 5.16547 0.006300 0.020676 0.001160
15.29472 8.21044 14.39320 -0.007803 -0.002524 0.000548
12.36210 12.20418 11.09808 0.002143 -0.000350 0.048002
14.92900 11.32391 12.94313 -0.017005 0.000820 -0.017817
12.62905 13.63938 16.83058 -0.028400 0.007484 -0.016029
16.03795 13.14059 6.79856 0.017176 -0.005312 0.004021
11.95459 16.34138 2.01627 -0.014911 -0.023281 -0.003224
14.35943 13.48419 4.31050 0.005363 0.008342 0.004139
13.17871 13.32534 8.49202 -0.004247 0.004796 -0.030991
15.66332 13.34783 15.27475 -0.009992 0.006525 0.010516
13.64141 15.85035 10.67912 -0.000432 0.017343 -0.005962
16.18722 16.02803 12.73842 -0.005656 -0.001111 -0.017767
1.37120 0.56846 1.55297 -0.002937 0.001058 -0.007551
0.90319 3.43152 0.01739 -0.008407 0.005434 -0.000101
4.03896 5.45672 5.37886 0.006854 -0.002062 0.015689
3.22538 2.15394 7.87325 -0.016094 0.004095 -0.014642
5.82208 5.04230 10.58593 0.029278 0.037108 0.021651
17.05189 9.15998 1.25707 -0.003996 0.007744 0.003717
2.78279 9.26228 2.49925 -0.023541 -0.034050 0.026939
2.83089 7.60073 7.26785 0.003244 -0.001591 -0.010502
17.14635 8.42877 9.18021 0.039321 0.012517 -0.011880
3.99731 11.61520 13.55919 0.006202 -0.005943 -0.001920
6.45162 10.17512 12.44521 0.014015 -0.005992 0.002761
16.95255 8.54530 15.28156 -0.019628 0.036545 0.022368
1.45260 12.08960 1.55389 -0.021662 -0.002030 0.006694
4.82145 14.88363 14.00022 -0.018505 0.006492 -0.005686
3.14758 15.41644 11.36958 -0.016149 -0.004297 0.008545
3.04967 13.04599 16.24748 -0.017895 -0.031893 -0.017407
10.48698 5.79042 4.72144 -0.010340 0.003041 0.005162
11.53030 4.97734 11.72973 -0.030075 0.019111 0.020386
8.57070 2.93058 15.59602 0.005542 0.035442 -0.048573
10.16036 11.51841 5.56824 -0.010396 0.003855 0.008206
5.82360 7.31087 7.40049 0.015137 0.029553 -0.011771
6.50857 6.78352 15.63827 0.000873 -0.034094 0.008795
6.90218 12.32783 9.86590 0.001511 -0.002152 -0.001522
8.82297 12.94600 15.54912 0.030523 0.012930 0.014276
15.85244 1.45073 5.61612 -0.015219 -0.003449 0.015919
15.29623 2.55930 2.73969 -0.028465 -0.065275 0.014689
14.67668 2.33046 8.42597 -0.029665 0.039763 -0.016172
11.65917 2.02411 7.42356 -0.017380 0.037294 0.027005
12.71769 0.12896 9.91226 0.003839 -0.005681 -0.004913
15.40853 6.36963 13.67351 -0.001255 0.008777 -0.006186
13.58509 0.37317 15.54942 -0.002853 -0.029299 -0.002511
11.76685 7.02743 7.69261 -0.002569 0.016199 -0.001555
14.69001 9.45006 13.06446 0.016320 -0.006795 0.013549
11.79627 11.99645 0.26472 0.010889 -0.006556 0.007713
15.59895 14.34001 5.45544 -0.030911 0.028213 0.012182
12.64670 14.72193 1.28241 -0.021936 -0.017475 0.001416
16.40481 14.45794 13.83310 -0.007936 -0.021357 -0.014134
6.81224 4.18712 6.15343 0.064867 -0.014578 -0.021832
3.48377 2.12575 14.69010 0.017415 0.039029 0.056395
3.44318 6.43437 15.41730 0.026463 -0.041057 0.031998
4.72941 9.85178 15.72300 0.047534 0.005101 0.035022
1.39209 15.89302 6.58387 0.031953 0.019776 0.002693
7.10022 6.85746 3.86065 -0.005134 0.004124 -0.017851
7.65848 10.53977 15.87043 -0.040347 -0.012490 0.012046
7.42123 15.92786 1.55031 -0.027451 0.024561 0.031863
15.57710 16.81214 8.07333 0.028218 -0.006814 -0.021075
13.08171 4.77042 1.85740 0.023035 0.004218 0.006505
15.91456 16.08281 16.82716 -0.048094 -0.028567 0.000041
13.35723 2.61674 12.76854 -0.016131 0.002561 -0.000024
0.56103 6.62060 4.24155 0.028958 0.031088 0.021305
15.20315 9.44748 4.88232 0.019453 -0.045575 -0.033962
11.06014 13.53862 10.78288 0.019726 0.029803 -0.033230
15.23975 13.08564 2.70690 0.029994 0.023269 -0.008556
12.85639 15.34502 12.29919 0.038831 0.008319 0.010851
4.42661 12.02246 6.75031 0.000623 0.034456 0.015130
8.14578 8.24551 9.06325 -0.007503 0.032992 -0.040966
13.25961 17.10769 3.10911 -0.034008 0.047626 0.029745
13.76204 3.79399 5.12488 -0.011648 0.032554 -0.037764
11.41592 6.93962 15.36259 -0.078248 -0.027716 0.004640
4.67596 2.64030 5.41897 -0.002873 -0.002444 -0.002031
5.78767 4.29893 3.45033 0.000684 0.012654 -0.004166
0.36424 1.71063 8.04903 -0.035495 -0.009381 0.003861
1.81838 0.52223 10.02717 -0.013690 -0.016440 0.021571
4.78064 3.03292 12.36035 -0.002176 0.057502 -0.013739
1.53637 3.15977 9.99049 0.002496 0.035434 0.022512
4.98659 5.64693 13.25732 -0.006299 0.004422 -0.015324
2.99296 4.83098 11.55141 0.017783 -0.015097 -0.001556
16.33572 1.39611 16.31371 0.001057 -0.003752 -0.002143
16.82705 6.29532 0.10271 0.001159 -0.027487 0.015298
4.32948 8.31046 4.90526 0.000460 -0.025360 0.008462
5.63799 9.73850 2.97725 0.008451 -0.026297 0.001743
0.96463 5.38566 6.79814 0.016329 0.013113 0.021094
1.87512 5.71550 9.33384 -0.003563 -0.024473 0.009217
4.80145 8.33196 13.59509 0.000412 -0.029187 -0.006622
0.10182 7.39015 8.20028 -0.016288 -0.020800 -0.006370
4.29458 14.73711 5.62175 -0.000187 0.035713 -0.005949
1.66267 14.82366 0.95615 -0.003637 0.002968 0.019395
4.09573 0.13986 5.64718 0.010287 -0.001931 -0.012364
5.63326 16.14071 3.85283 0.013780 -0.002287 0.003466
3.02325 15.99010 3.38641 -0.017249 0.003874 -0.006635
3.09946 14.16685 7.95644 -0.023684 0.004727 -0.000077
0.24849 13.54606 7.69566 -0.001402 0.009547 -0.006635
1.13363 15.26408 9.47373 0.000204 0.017364 0.008050
4.58699 0.32603 12.77404 0.005767 -0.014081 -0.012472
5.93855 15.80643 11.31255 -0.007705 0.023676 0.004300
17.02611 13.22976 16.34774 -0.009136 0.005965 -0.007068
9.67439 2.90001 5.50342 -0.005290 -0.013084 -0.001476
8.39724 4.31723 3.34411 -0.007866 0.021853 0.001655
8.64807 1.35285 7.49313 0.005723 0.010140 -0.008738
5.94335 1.24395 7.42829 0.016487 0.009374 0.013951
7.25516 0.30564 9.61032 0.008095 0.001716 -0.004183
10.18946 2.88115 13.23378 0.013929 0.035041 -0.072311
7.22656 2.91632 9.17987 0.011252 -0.008219 -0.006740
9.18694 5.40741 13.46286 0.002236 -0.018816 0.002966
8.74963 4.12964 11.05831 0.095811 -0.007156 0.075944
6.28561 1.80507 14.19332 0.034456 0.009484 0.020098
6.88046 5.71381 1.35058 -0.005593 0.017465 0.009712
9.84912 8.73640 4.68216 -0.000338 -0.005421 -0.002038
7.03650 8.46582 1.17135 0.007356 -0.042998 -0.014569
10.92161 10.38934 2.69459 -0.014178 -0.016403 0.006049
8.28874 10.14804 3.09449 0.013716 -0.028490 0.008166
8.66824 7.01420 6.58514 -0.025240 -0.001442 0.023587
7.87864 5.47016 8.76717 -0.006080 -0.022108 0.011133
10.14048 10.10609 13.82618 0.008746 0.095089 0.028677
10.86788 12.68831 13.72882 0.006823 -0.001154 -0.020494
11.34469 11.01844 11.66164 0.041238 0.005102 -0.043018
8.82404 11.93011 12.25609 -0.073821 0.000890 -0.037632
8.85316 6.96073 0.05841 -0.019431 0.026082 0.040524
6.87767 11.24671 1.08809 -0.002848 -0.086958 0.045404
10.28520 14.69131 5.57365 0.000145 0.011094 0.009096
10.20198 0.20777 5.57443 -0.010008 0.000819 0.004427
10.69911 16.10976 3.18887 0.030460 0.007181 -0.014129
8.32001 16.00910 4.36816 0.015310 0.004545 0.007344
8.84028 13.44293 7.58871 0.001973 0.014359 0.003199
6.02809 14.09603 7.74532 0.006045 -0.012894 0.009200
9.79790 15.16909 13.84272 -0.016306 0.086168 -0.045581
7.83207 15.00315 9.58483 -0.013847 0.008486 -0.000947
9.36481 0.52984 14.14416 0.014231 0.028642 0.008377
8.42146 16.44987 11.84458 -0.006818 -0.008404 -0.010559
5.80891 12.72137 15.63591 -0.070033 0.014908 -0.047655
11.65298 0.18703 0.75824 0.014299 0.004191 -0.012401
13.23599 2.29560 0.49316 -0.004317 -0.001595 0.010702
16.61533 4.10465 4.87484 0.009412 0.013663 0.018280
12.64339 3.05298 10.03757 -0.001819 -0.002938 0.014015
0.21343 5.13187 11.38900 0.000129 -0.017408 -0.009406
14.53046 4.75076 11.34568 -0.021298 -0.012350 -0.009752
11.18781 1.80844 15.72905 -0.018815 -0.002809 -0.017578
14.28654 7.49282 0.97680 0.020741 -0.011253 0.012999
12.46954 9.30604 0.54401 0.001256 0.004870 -0.006485
16.44613 11.73893 6.02736 0.001004 0.012484 0.004859
0.42402 10.61182 3.71623 0.004959 -0.000596 -0.027916
15.61622 6.16326 6.23517 -0.017336 0.014951 0.022853
11.22769 7.83428 6.64792 0.017652 0.010074 -0.000218
15.29045 11.94961 14.44396 0.006458 0.023765 0.022676
16.28150 11.61215 12.01785 0.011128 -0.004598 -0.005040
13.67141 12.10392 12.14859 -0.000638 -0.008472 0.001758
14.13171 8.39517 15.60125 0.014739 0.000479 -0.023132
12.21126 6.87399 16.55645 0.026572 0.021058 0.046563
14.59356 13.00762 7.66171 -0.013314 0.012043 0.019236
11.74747 13.40643 7.50180 0.015785 0.007962 0.003409
12.97749 12.05701 9.54979 0.020987 0.020028 -0.022588
13.53218 14.68016 9.42624 0.002642 0.016209 -0.000349
15.89148 17.16525 13.95574 0.000558 -0.020731 -0.002655
0.49249 16.31935 11.96143 -0.023188 -0.009373 0.008369
15.16894 16.08530 11.39963 0.008867 -0.012572 0.009449
14.21495 13.58682 16.15583 0.012130 -0.005282 -0.010384
11.56667 14.25410 15.70762 0.052907 -0.025856 0.043652
16.92892 4.82727 2.16538 0.000321 0.000542 -0.003737
1.64716 0.98362 16.06831 0.001195 0.025518 0.005973
3.94361 10.78864 4.49587 0.003730 -0.024288 0.016691
0.22115 8.04466 10.18703 0.008420 -0.011497 0.030877
1.75853 7.67004 17.04466 -0.006808 -0.004317 0.006512
16.11583 8.80810 9.16631 -0.033341 -0.007340 -0.006902
6.99627 0.81592 16.44315 0.002761 0.010572 -0.002397
5.94518 2.98112 16.44982 -0.002494 -0.002058 0.001623
10.72357 3.44700 3.34569 -0.008625 0.023398 0.012952
8.36053 10.16551 10.58215 0.000335 0.006811 -0.017992
7.05594 13.42058 0.42061 0.004317 -0.021763 0.017245
10.79973 16.94502 12.26860 0.009459 -0.015399 0.000838
15.38430 4.15027 0.47100 0.007803 0.009066 -0.002444
16.12615 3.83152 13.11278 0.002263 0.010985 0.014089
0.60962 9.60327 6.01616 0.001651 0.020659 0.010559
13.34910 10.81541 2.36880 0.004908 -0.003314 -0.005667
12.16079 7.69427 8.47398 -0.001213 0.003091 -0.001275
12.59759 6.40779 7.31444 0.017394 -0.009468 -0.012963
13.17378 14.36881 4.11974 -0.006649 0.002518 -0.001348
0.56268 15.61521 3.10098 0.000651 0.007847 -0.007287
13.81507 12.23272 4.91168 -0.005736 0.001156 0.010829
0.91654 1.01652 2.45911 0.002310 -0.026156 0.000526
1.87153 3.66026 0.50348 -0.007092 -0.012485 0.000198
3.26942 4.99310 6.01871 0.002137 0.017540 0.007587
2.80955 3.01364 7.30666 0.003236 -0.026930 0.012006
6.00894 6.12869 10.70539 -0.000970 -0.076120 -0.000012
16.24580 9.82640 0.90014 0.001411 -0.020036 -0.005530
2.42316 8.22162 2.62299 0.001002 0.057978 -0.000018
2.24938 8.33386 6.67462 -0.003832 -0.027330 0.007082
2.92314 11.41043 13.72157 -0.000137 0.007664 0.006345
5.82082 9.66521 11.68095 0.000327 0.000526 -0.013737
0.60830 8.22229 14.59774 0.015733 -0.013303 -0.009579
0.85817 12.65073 2.29857 0.003077 -0.019853 0.002036
5.89499 14.96176 14.26176 0.007061 0.001613 0.007267
2.72290 14.54256 11.90331 0.011245 0.055732 -0.014103
3.10645 11.94545 16.39562 -0.007774 0.031890 -0.008279
10.75550 6.13009 3.69981 -0.007338 -0.016000 -0.006067
11.32385 5.51459 10.78563 0.003782 -0.026026 -0.002933
8.47229 3.91905 15.09344 0.004727 -0.055721 0.007149
11.21105 11.18261 5.67685 0.004879 0.009468 -0.001392
5.87619 8.41700 7.51126 0.000725 -0.040073 -0.005909
6.82730 5.72764 15.49498 -0.010961 0.038773 0.011115
6.43978 11.52513 9.25414 0.016329 0.032127 -0.004220
9.40344 12.01083 15.66380 0.001936 0.017932 -0.008123
16.82203 1.10123 5.21535 0.012193 0.012957 -0.005579
15.22189 1.46228 2.67544 -0.008489 0.078795 0.004877
14.58465 3.35949 8.03434 0.006001 -0.065117 0.004555
12.34946 1.82183 6.58073 0.023856 -0.008174 -0.020738
11.97473 16.81197 9.30283 0.003058 0.019389 -0.007510
15.92463 5.86668 14.51895 -0.001265 0.021504 -0.006249
13.37235 0.91084 14.60951 0.005771 0.005838 -0.003005
13.59917 9.26146 13.06646 -0.010250 0.011817 0.003019
11.59210 11.42036 16.49235 0.005354 0.016525 -0.010540
15.16147 15.25793 5.87333 0.009613 -0.058361 -0.001420
12.41149 13.96400 2.05198 -0.007035 0.031167 -0.006781
16.70125 13.63419 13.15470 -0.007150 0.021738 -0.004356
2.37682 1.04315 1.51357 0.003601 -0.014831 0.002071
1.05381 3.66211 16.09523 -0.003532 -0.010728 -0.005735
3.53277 5.64992 4.41777 -0.000042 -0.006976 -0.015234
3.93336 2.62516 8.58531 0.009511 -0.005253 -0.002104
5.23631 4.96588 9.64988 -0.020042 -0.010185 -0.015821
16.57463 8.57901 2.06733 0.005648 0.008779 0.013378
3.27646 9.26274 1.50776 0.011627 0.007334 -0.015114
3.21500 8.18830 8.12235 0.002667 -0.019054 -0.003510
4.09108 11.97443 12.52050 0.010578 -0.011275 -0.000438
7.17975 9.37806 12.70252 -0.004809 0.023052 -0.008566
17.04686 9.64768 15.36018 -0.011308 -0.062619 0.010122
2.49735 12.28472 1.87377 0.006471 -0.006952 0.004004
4.32916 15.55294 14.73720 -0.006672 -0.024101 0.000479
3.59229 14.97983 10.45633 0.005968 0.018424 -0.003497
3.69673 13.42510 17.06582 0.020190 0.001480 0.019698
11.46540 5.54586 5.17969 -0.002237 0.010730 0.006890
11.79822 5.76870 12.45532 0.000228 -0.051787 -0.016826
8.90984 3.11237 16.62914 0.009445 -0.018752 0.011971
9.62420 10.91615 6.32764 0.006713 0.026136 -0.000019
5.29342 7.00886 8.32778 -0.012575 -0.006866 0.013954
7.29782 7.33716 15.09263 0.010758 0.003420 -0.007148
6.03463 12.88201 10.27921 -0.002487 0.001301 0.009672
8.29159 12.76405 14.58945 -0.022622 -0.013109 -0.034879
15.12699 0.66153 5.33626 0.005184 0.043845 -0.003761
16.31304 2.78962 2.37744 0.018319 0.011576 -0.014492
15.12512 2.47861 9.42830 0.014865 -0.006639 0.023598
11.59934 3.13358 7.43323 -0.003299 -0.051163 -0.005804
12.11836 0.48419 10.77512 0.007896 -0.013694 0.008461
14.36129 6.00856 13.76599 -0.004676 0.008721 -0.000687
13.22058 16.57889 15.35338 0.003686 0.038724 0.012044
15.03983 9.07046 12.08666 0.002648 0.022097 0.004064
10.81476 12.43897 0.53368 -0.000858 -0.010425 0.010100
16.47710 14.62851 4.85974 0.022280 -0.009865 -0.016300
13.72058 14.91943 1.45826 0.007950 0.003147 -0.003087
0.21440 14.77105 14.29108 0.002526 -0.001445 0.011970
6.49596 4.21636 7.20043 -0.015752 0.000355 0.044010
7.38530 3.26203 6.01744 -0.015240 0.022890 0.003406
7.49614 5.02524 5.98686 -0.016997 -0.007609 -0.001718
3.58046 3.13945 15.10971 0.008758 -0.044017 -0.026516
2.49402 2.03590 14.22352 -0.039889 -0.006936 -0.020232
3.53764 1.40890 15.51983 0.006961 -0.001018 -0.009892
3.34887 7.08210 16.29535 0.001064 0.011554 -0.000995
2.51734 6.48301 14.82832 -0.039544 0.008795 -0.028125
3.56731 5.40070 15.78238 0.000774 0.044808 -0.020261
5.16958 8.96109 16.18629 -0.000691 0.016463 -0.011906
4.92492 10.71139 16.36608 -0.001281 -0.003673 -0.013855
3.63615 9.68576 15.68273 -0.042872 -0.003912 -0.000408
0.39523 16.29435 6.39593 -0.030335 0.001089 0.000329
2.07373 16.73503 6.75038 -0.001349 -0.021038 0.012458
1.70433 15.37215 5.66641 0.004377 -0.012473 -0.013353
6.23691 7.45619 3.55496 -0.009937 -0.017216 -0.006665
7.08689 6.77028 4.94796 -0.000317 -0.012840 0.038992
7.98889 7.43900 3.58083 0.012283 -0.014920 -0.007943
6.97513 9.73972 16.14845 0.006428 0.036982 0.004706
7.77729 10.56035 14.78084 0.007576 0.016427 -0.031223
8.63804 10.25038 16.28013 0.036458 0.016166 0.014419
7.24010 14.87211 1.21163 -0.004487 -0.023808 -0.007490
6.73081 16.57852 0.99498 -0.006034 -0.002944 -0.002097
8.46028 16.19456 1.32263 0.032805 0.002821 -0.006998
16.19030 16.00217 7.67913 0.004774 0.031251 -0.008491
15.68672 16.77762 9.16671 0.002425 0.012266 0.026758
14.52865 16.58118 7.83879 -0.031876 0.009252 -0.007159
12.24633 4.43398 2.49348 -0.021878 -0.008203 0.011997
13.64045 5.55604 2.38110 0.013169 -0.030155 -0.007618
12.65460 5.19960 0.93872 -0.007218 -0.005372 -0.028791
16.97318 15.80594 16.79290 0.042206 -0.003026 -0.008217
15.30483 15.17920 16.85195 -0.001020 0.019316 -0.014647
15.75034 16.58864 0.64372 0.001198 0.007091 0.015391
14.28035 2.05069 12.57770 0.016212 0.006304 -0.015647
13.45527 3.10581 13.74945 0.003143 0.005175 0.015762
12.50562 1.92611 12.82449 -0.004949 0.006430 -0.006877
0.93943 7.57079 4.64720 -0.018403 -0.045754 0.006144
1.39431 6.11283 3.73607 0.013872 -0.009209 -0.011140
16.94729 6.85625 3.48873 -0.026332 -0.007216 -0.017878
14.58145 9.95744 4.13246 -0.010161 0.015634 -0.009807
15.37204 8.41664 4.53631 0.014201 0.061842 0.018130
14.62191 9.38798 5.81337 -0.019800 0.009135 0.038067
11.36268 14.44411 10.25524 0.008697 -0.025777 0.010183
10.39795 12.98391 10.09670 -0.004230 -0.009751 -0.002321
10.44986 13.82619 11.63974 -0.018308 0.000108 0.037331
15.69874 13.98433 2.26750 -0.006030 -0.014538 0.003939
16.04692 12.37553 2.93367 0.000341 0.002199 0.008311
14.59785 12.61764 1.95304 -0.023802 -0.007344 -0.014592
13.41636 14.49239 12.71036 -0.001726 0.010722 -0.013087
13.03196 16.20471 12.96570 -0.000665 -0.011384 -0.009372
11.80133 15.10846 12.34374 -0.043369 -0.004691 -0.005637
3.47579 11.71604 6.29940 -0.027125 0.009433 -0.017862
5.24553 11.66340 6.11526 0.023716 0.014773 -0.020569
4.50611 11.52059 7.72799 0.000731 0.026428 0.003193
9.17548 8.10213 9.41903 0.034560 -0.009015 0.018870
8.09403 9.23294 8.58015 -0.003547 -0.046962 0.000454
7.49598 8.26657 9.94774 -0.022503 -0.008137 0.035635
13.36003 16.52835 4.03601 0.006990 -0.013771 0.011478
14.23665 17.11117 2.61186 0.043441 -0.003685 -0.029403
12.98453 0.90331 3.37927 0.000649 -0.048240 -0.016867
13.68417 3.97043 6.20257 0.002685 -0.001097 0.040521
13.68384 4.77651 4.63569 0.013480 -0.041305 0.011158
12.90331 3.18506 4.80631 -0.010344 -0.009110 0.000517
15.82495 6.71859 7.02096 -0.002401 -0.016271 -0.019069
11.00974 6.36828 8.15013 -0.023282 -0.011294 0.011341
0.67681 9.26599 8.95016 0.006648 -0.016281 -0.007367
16.11927 11.92156 11.11160 -0.002627 -0.004479 0.009234
10.12568 9.22997 13.40964 0.004693 -0.031803 -0.035097
9.12987 6.46954 16.41626 -0.000259 -0.015387 -0.019142
15.02982 6.95682 0.63690 -0.032457 0.014030 0.006309
10.67248 7.74767 15.43766 -0.007922 0.005011 -0.006277
12.04741 7.12079 14.47852 0.035097 0.009995 -0.037133
10.89333 5.98427 15.20793 0.018907 0.023490 0.015008
-----------------------------------------------------------------------------------
total drift: 0.069872 -0.036974 0.063000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8232163415 eV
energy without entropy= -2278.8471084023 energy(sigma->0) = -2278.83118036
d Force = 0.7610669E-02[-0.394E-02, 0.192E-01] d Energy = 0.7688105E-02-0.774E-04
d Force =-0.3059267E+02[-0.306E+02,-0.306E+02] d Ewald =-0.3059269E+02 0.215E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007688 1 .order -0.007611 -0.019162 0.003941
(g-gl).g = 0.188E-01 g.g = 0.244E-01 gl.gl = 0.423E-01
g(Force) = 0.244E-01 g(Stress)= 0.000E+00 ortho =-0.393E-04
gamma = 0.44397
trial = 0.78612
opt step = 0.65423 (harmonic = 0.65202) maximal distance =0.00319766
next E = -2278.823547 (d E = -0.00802)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2217340E-03 (-0.6802926E-02)
number of electron 1204.0000252 magnetization
augmentation part 53.9951159 magnetization
free energy = -0.227882344424E+04 energy without entropy= -0.227884737275E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9934782E-04 (-0.1521556E-03)
number of electron 1204.0000252 magnetization
augmentation part 53.9956471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
0.8949
free energy = -0.227882354359E+04 energy without entropy= -0.227884745307E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2488660E-04 (-0.5262897E-05)
number of electron 1204.0000252 magnetization
augmentation part 53.9956162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
1.0957 1.6091
free energy = -0.227882351870E+04 energy without entropy= -0.227884741448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.8241739E-05 (-0.4243275E-05)
number of electron 1204.0000252 magnetization
augmentation part 53.9956162 magnetization
free energy = -0.227882351046E+04 energy without entropy= -0.227884739707E+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 -89.5385 2 -90.0148 3 -90.3368 4 -88.7166 5 -89.6792
6 -88.9436 7 -90.0589 8 -89.3125 9 -89.2954 10 -88.8766
11 -89.1097 12 -88.8938 13 -89.4465 14 -88.7686 15 -88.6276
16 -89.9101 17 -89.9500 18 -90.1880 19 -91.0483 20 -89.6389
21 -88.6975 22 -89.5275 23 -89.0541 24 -88.2238 25 -90.1684
26 -89.0953 27 -89.3410 28 -90.1105 29 -89.1553 30 -89.2119
31 -87.7277 32 -89.1855 33 -89.3723 34 -89.1822 35 -90.0378
36 -88.8831 37 -88.5923 38 -89.3140 39 -87.9987 40 -90.6987
41 -91.4017 42 -90.9949 43 -90.1577 44 -89.0338 45 -89.9142
46 -89.2455 47 -90.1554 48 -88.5887 49 -90.5355 50 -89.1869
51 -88.9286 52 -89.3497 53 -88.6038 54 -89.3999 55 -89.4997
56 -89.3043 57 -89.2734 58 -89.0134 59 -89.0863 60 -89.4336
61 -89.5091 62 -89.5200 63 -89.7586 64 -89.8245 65 -88.0996
66 -90.4595 67 -90.2441 68 -89.3443 69 -89.8617 70 -54.0779
71 -54.2943 72 -52.8810 73 -53.4413 74 -52.8870 75 -53.3582
76 -53.1110 77 -53.1015 78 -54.7770 79 -52.7581 80 -52.9984
81 -53.4006 82 -53.2721 83 -52.9392 84 -52.8748 85 -53.1181
86 -53.2376 87 -52.3003 88 -52.5163 89 -53.6944 90 -53.1101
91 -52.8303 92 -53.4195 93 -51.9035 94 -53.4145 95 -54.2361
96 -52.8972 97 -53.4471 98 -53.1476 99 -53.4038 100 -53.3047
101 -54.4138 102 -53.1856 103 -53.1258 104 -53.1760 105 -53.4053
106 -53.3826 107 -52.5951 108 -52.9018 109 -52.7460 110 -52.5544
111 -53.1616 112 -52.4498 113 -51.6181 114 -54.5647 115 -52.8684
116 -53.7814 117 -53.2013 118 -52.6831 119 -53.3769 120 -52.9038
121 -52.8158 122 -53.1801 123 -52.6876 124 -53.1505 125 -52.6609
126 -53.6315 127 -53.4119 128 -54.0938 129 -75.3331 130 -75.0649
131 -75.3200 132 -75.4543 133 -75.0983 134 -75.4096 135 -74.9509
136 -75.2553 137 -75.7283 138 -76.5304 139 -75.2068 140 -74.9526
141 -75.5853 142 -75.5865 143 -74.6443 144 -75.7079 145 -75.9970
146 -75.6750 147 -76.0025 148 -77.2998 149 -76.1017 150 -75.5591
151 -75.5496 152 -75.3626 153 -75.1548 154 -75.2347 155 -75.5696
156 -75.5642 157 -75.3053 158 -75.6520 159 -75.5874 160 -75.4667
161 -74.4298 162 -75.1893 163 -71.5694 164 -74.4571 165 -75.0108
166 -75.0198 167 -75.3531 168 -74.8683 169 -75.4107 170 -75.0278
171 -75.2646 172 -74.9194 173 -75.2828 174 -74.9530 175 -75.1770
176 -75.1563 177 -74.6986 178 -73.5017 179 -76.0839 180 -76.0290
181 -76.1193 182 -77.2759 183 -75.6638 184 -75.5514 185 -75.2211
186 -75.4373 187 -75.1200 188 -75.4027 189 -74.1997 190 -75.8620
191 -76.5240 192 -75.7409 193 -74.9274 194 -75.5202 195 -75.0531
196 -75.4177 197 -75.5003 198 -75.4471 199 -75.5289 200 -75.3861
201 -75.2912 202 -75.1478 203 -75.5087 204 -75.4309 205 -75.4508
206 -75.3837 207 -75.2011 208 -75.6513 209 -75.6133 210 -75.4188
211 -75.4583 212 -75.5432 213 -75.3961 214 -75.3536 215 -75.5522
216 -75.1896 217 -36.7933 218 -35.8459 219 -35.1773 220 -37.0148
221 -35.7868 222 -37.1066 223 -35.1828 224 -35.0807 225 -35.4785
226 -34.9562 227 -34.0043 228 -35.3168 229 -37.6350 230 -35.2668
231 -35.4553 232 -35.4314 233 -36.6822 234 -36.6721 235 -35.6331
236 -36.0366 237 -35.4406 238 -37.6761 239 -38.0075 240 -36.9428
241 -37.1784 242 -36.7198 243 -37.1049 244 -37.0285 245 -37.0447
246 -36.5930 247 -36.8306 248 -37.2549 249 -37.1028 250 -36.5881
251 -36.9042 252 -36.9256 253 -37.1045 254 -36.2281 255 -36.1572
256 -36.8788 257 -37.0100 258 -36.4645 259 -37.1576 260 -36.0903
261 -37.3652 262 -38.0812 263 -36.8767 264 -37.2695 265 -37.0020
266 -37.1309 267 -37.1855 268 -37.0399 269 -36.8633 270 -37.2290
271 -37.3131 272 -36.9747 273 -37.7532 274 -37.9659 275 -36.9936
276 -37.1953 277 -36.8496 278 -37.2501 279 -36.9770 280 -37.0710
281 -36.5159 282 -36.6321 283 -37.2578 284 -37.1030 285 -36.7575
286 -36.8335 287 -36.8525 288 -37.1257 289 -36.1962 290 -36.6489
291 -36.8906 292 -37.0207 293 -36.3844 294 -37.0908 295 -36.1308
296 -37.4210 297 -38.2530 298 -36.9362 299 -37.1227 300 -36.9461
301 -37.1395 302 -37.2911 303 -37.0396 304 -37.0181 305 -37.1996
306 -37.4313 307 -37.1896 308 -36.5980 309 -36.5655 310 -36.6810
311 -36.7875 312 -36.7481 313 -36.8167 314 -36.6179 315 -36.6413
316 -36.6688 317 -36.3363 318 -36.2045 319 -36.5385 320 -37.0862
321 -36.9831 322 -37.1670 323 -36.3624 324 -36.4707 325 -36.4379
326 -35.5550 327 -35.5531 328 -35.5436 329 -37.7402 330 -38.1002
331 -38.0682 332 -36.8770 333 -36.7439 334 -36.8607 335 -37.6022
336 -37.4689 337 -37.2211 338 -37.1542 339 -37.1406 340 -37.3164
341 -36.5238 342 -36.6069 343 -36.4818 344 -37.1734 345 -37.2352
346 -37.2676 347 -36.6818 348 -36.6917 349 -36.6654 350 -36.7062
351 -36.6244 352 -36.5702 353 -37.0211 354 -36.9677 355 -36.9446
356 -36.5647 357 -36.6610 358 -36.5266 359 -36.8710 360 -36.8885
361 -37.0241 362 -36.4666 363 -36.5430 364 -36.5372 365 -37.4252
366 -37.6313 367 -37.5434 368 -37.1634 369 -37.2170 370 -37.3405
371 -39.2232 372 -36.7324 373 -37.0295 374 -39.7702 375 -39.6028
376 -38.9773 377 -39.7620 378 -36.3637 379 -36.5316 380 -36.2220
E-fermi : 0.7557 XC(G=0): -7.1799 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6635 2.00000
2 -21.2246 2.00000
3 -20.6768 2.00000
4 -20.5303 2.00000
5 -20.5213 2.00000
6 -20.4088 2.00000
7 -20.3605 2.00000
8 -20.2701 2.00000
9 -20.2542 2.00000
10 -20.2213 2.00000
11 -20.2023 2.00000
12 -20.1775 2.00000
13 -20.1634 2.00000
14 -20.1208 2.00000
15 -20.1194 2.00000
16 -20.0876 2.00000
17 -20.0367 2.00000
18 -19.9363 2.00000
19 -19.8879 2.00000
20 -19.8442 2.00000
21 -19.8185 2.00000
22 -19.7866 2.00000
23 -19.7517 2.00000
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772 6.9305 0.00000
773 6.9383 0.00000
774 6.9536 0.00000
775 6.9726 0.00000
776 6.9851 0.00000
777 6.9987 0.00000
778 7.0100 0.00000
779 7.0216 0.00000
780 7.0446 0.00000
781 7.0522 0.00000
782 7.0712 0.00000
783 7.0757 0.00000
784 7.0992 0.00000
785 7.1055 0.00000
786 7.1131 0.00000
787 7.1214 0.00000
788 7.1514 0.00000
789 7.1548 0.00000
790 7.1629 0.00000
791 7.1675 0.00000
792 7.1929 0.00000
793 7.2060 0.00000
794 7.2104 0.00000
795 7.2236 0.00000
796 7.2377 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
19.127 26.690 0.003 0.012 -0.014 0.005 0.022 -0.026
26.690 37.248 0.004 0.016 -0.019 0.007 0.030 -0.036
0.003 0.004 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.274 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.976
0.005 0.007 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.872 0.001
-0.026 -0.036 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
7.416 -3.288 0.106 -1.007 -1.045 -0.043 0.395 0.450
-3.288 1.603 -0.100 0.571 0.848 0.035 -0.212 -0.329
0.106 -0.100 3.266 0.107 -0.259 -0.832 -0.023 0.056
-1.007 0.571 0.107 3.600 0.600 -0.023 -0.928 -0.295
-1.045 0.848 -0.259 0.600 4.384 0.056 -0.291 -1.320
-0.043 0.035 -0.832 -0.023 0.056 0.221 0.004 -0.011
0.395 -0.212 -0.023 -0.928 -0.291 0.004 0.255 0.123
0.450 -0.329 0.056 -0.295 -1.320 -0.011 0.123 0.416
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5109.12370 -8271.91416 -4985.35008 657.70508 -1744.44039 937.58077
Hartree 13088.04127 10477.46682 12500.59283 425.33908 -1746.17326 449.87253
E(xc) -4965.00534 -4966.45484 -4963.70831 1.45676 0.59586 1.39255
Local -22927.26276-17195.24489-22385.42209 -1049.32074 3543.40810 -1312.73186
n-local -579.78687 -581.26187 -545.24204 -12.42449 -3.84294 6.58491
augment 254.87697 256.27353 246.20537 0.63825 -2.26628 -5.05792
Kinetic 19034.99856 19097.80425 18896.54109 -20.20284 -37.17467 -104.81134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.6543482 -178.7236338 -231.7756945 3.1910874 10.1064291 -27.1703748
in kB -62.7841795 -56.4851301 -73.2520931 1.0085347 3.1941101 -8.5871248
external PRESSURE = -64.1738009 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.343E+02 -.171E+02 -.140E+02 -.375E+02 0.186E+02 0.184E+02 0.322E+01 -.150E+01 -.441E+01 -.702E-04 0.175E-03 0.123E-03
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-----------------------------------------------------------------------------------------------
-.163E+02 0.195E+02 0.289E+02 0.533E-13 -.355E-12 -.840E-12 0.164E+02 -.195E+02 -.288E+02 -.729E-02 -.728E-03 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68394 1.48936 17.06817 -0.000230 -0.017110 -0.000395
4.51198 1.48164 6.58938 -0.001190 0.017408 0.027004
16.87516 4.74872 0.68567 -0.008918 0.001504 0.002438
5.33505 4.14152 5.05637 -0.016239 0.012631 -0.002015
1.69910 1.82220 9.00977 0.019596 -0.014097 -0.032674
4.82068 1.80542 13.45393 -0.005039 -0.011798 0.013316
1.63976 4.68720 10.60892 -0.004536 -0.018309 0.003728
4.62709 4.63698 11.99553 -0.006004 -0.025629 -0.023729
0.30198 7.92070 17.00741 0.016522 -0.000782 -0.004058
4.34619 7.16419 6.14781 0.002533 -0.015954 0.012240
1.16391 10.28437 2.23060 -0.003284 0.006697 0.010102
4.20955 9.53271 3.76332 -0.006025 -0.007258 -0.012982
1.47871 6.47586 7.93838 0.010765 -0.007173 -0.019801
4.95521 6.87199 14.42279 0.012416 0.027807 0.018474
5.08292 10.02586 13.85996 0.009941 0.020268 -0.008087
1.38254 13.31783 0.05254 0.003631 -0.002170 -0.005214
4.49154 13.84566 7.05298 0.005029 0.008510 0.011100
1.69034 15.96211 2.19332 0.005432 -0.007886 0.002440
4.13507 16.06443 4.65520 0.013608 0.007703 0.000043
1.47498 14.66791 7.97846 0.013722 -0.020541 -0.014653
4.43308 13.08895 14.78620 0.042842 -0.008460 0.027492
1.60932 16.26634 10.72290 0.005920 0.020433 -0.011019
4.64760 15.94936 12.37602 0.011138 0.005742 0.004254
6.90834 2.11446 15.69475 -0.015728 -0.011725 -0.030196
9.98167 1.60281 6.53809 -0.004317 -0.000749 0.012189
7.06021 5.26052 2.94626 0.003566 -0.011797 0.018241
9.74497 4.07996 4.28309 0.006397 0.009947 -0.002203
7.27093 1.46281 8.43582 -0.006815 0.004735 -0.023753
9.88045 2.04730 14.61640 0.005750 -0.064979 0.068536
7.52304 4.35627 9.99342 -0.062836 0.008817 -0.052658
9.80729 4.39113 12.43772 -0.000204 -0.020505 -0.040264
7.22324 7.03510 0.33275 0.003467 0.018548 -0.025313
9.98447 7.38494 5.65771 -0.010862 -0.018389 -0.011642
6.98659 9.93076 2.01560 -0.000655 0.083375 -0.028639
9.74027 10.21516 3.88821 0.008340 0.006077 -0.017364
7.65075 6.88701 7.90298 -0.009296 -0.009442 -0.026058
7.64092 11.23088 11.31813 -0.002500 0.019704 0.020799
10.27160 11.43082 12.86508 0.002422 0.005407 0.039212
7.18817 12.25095 16.60604 0.006282 -0.022307 -0.001854
10.24639 13.31599 6.58770 -0.008285 -0.009593 0.006339
7.11941 16.04656 3.33476 -0.010187 -0.009264 -0.000359
9.99378 16.06380 4.70251 -0.019385 0.005430 -0.007680
7.47221 13.71386 8.62066 -0.008718 0.000270 -0.015272
10.23013 13.85623 14.77105 -0.046362 -0.042130 0.034319
7.35893 16.22166 10.60189 0.004767 0.007798 0.024258
9.58736 16.58400 13.01839 0.001089 -0.048804 0.001371
12.34012 1.15658 16.71993 -0.000583 -0.002246 0.004417
15.96843 1.31897 7.53101 0.030021 0.017446 -0.006946
14.06835 3.26879 1.48947 0.000004 -0.014533 -0.003219
15.38660 3.00788 4.65791 0.003726 0.007553 -0.002370
12.91572 1.80683 8.96555 0.003484 -0.034751 -0.016556
15.46001 0.14840 15.57668 0.002997 0.003794 -0.002974
13.02737 3.88282 11.43445 0.035729 -0.018654 -0.004696
15.90122 5.04076 12.26761 0.010014 0.018073 -0.004229
13.26434 8.06496 16.96675 -0.008442 0.007717 -0.012925
16.99786 5.54462 5.58008 -0.016471 -0.017297 -0.013209
12.13554 10.60647 1.53662 -0.003135 0.017747 0.008100
16.79752 10.36250 5.16548 0.005426 0.017277 -0.002557
15.29480 8.21049 14.39318 -0.008067 -0.002058 0.002584
12.36190 12.20389 11.09809 0.005754 0.005709 0.040899
14.92898 11.32391 12.94305 -0.014693 0.002778 -0.014072
12.62907 13.63942 16.83059 -0.027230 0.006590 -0.016128
16.03792 13.14048 6.79850 0.014377 0.000218 0.007078
11.95455 16.34138 2.01622 -0.012259 -0.019902 -0.000292
14.35931 13.48409 4.31058 0.009245 0.010204 0.000626
13.17857 13.32512 8.49217 -0.001729 0.008386 -0.034063
15.66329 13.34772 15.27479 -0.007163 0.010297 0.010606
13.64143 15.85039 10.67917 -0.001070 0.014151 -0.004248
16.18716 16.02822 12.73853 -0.003112 -0.004753 -0.019320
1.37123 0.56859 1.55310 -0.003988 -0.001303 -0.009170
0.90333 3.43149 0.01739 -0.008818 0.006501 -0.000376
4.03884 5.45671 5.37889 0.007420 -0.002197 0.011182
3.22537 2.15421 7.87314 -0.013398 -0.006116 -0.008842
5.82215 5.04299 10.58594 0.022403 0.012416 0.018158
17.05170 9.16008 1.25715 0.001682 0.004012 0.001156
2.78263 9.26177 2.49922 -0.014382 -0.013986 0.022748
2.83089 7.60110 7.26787 0.004147 -0.010699 -0.008917
17.14645 8.42901 9.18018 0.029898 0.006959 -0.008145
3.99720 11.61527 13.55910 0.005614 -0.006717 -0.001210
6.45177 10.17498 12.44523 0.007215 0.001558 0.002223
16.95269 8.54591 15.28153 -0.020691 0.014288 0.019828
1.45256 12.08970 1.55394 -0.016854 -0.004227 0.004478
4.82140 14.88367 14.00032 -0.013868 0.003816 -0.008445
3.14749 15.41591 11.36968 -0.010472 0.010338 0.004181
3.04971 13.04559 16.24754 -0.017633 -0.013646 -0.017597
10.48705 5.79037 4.72139 -0.009336 0.003869 0.005350
11.53012 4.97786 11.72984 -0.023556 0.004890 0.014858
8.57068 2.93114 15.59598 0.005481 0.018027 -0.039061
10.16034 11.51839 5.56841 -0.008232 0.005682 0.002266
5.82361 7.31134 7.40057 0.012920 0.010222 -0.013449
6.50883 6.78312 15.63819 -0.006831 -0.017055 0.010246
6.90190 12.32761 9.86576 0.008734 0.003205 0.002250
8.82298 12.94584 15.54945 0.025199 0.020773 0.004634
15.85231 1.45039 5.61599 -0.008627 0.004190 0.017875
15.29632 2.55865 2.73966 -0.025377 -0.036960 0.013637
14.67663 2.33105 8.42577 -0.024475 0.018444 -0.007588
11.65922 2.02462 7.42367 -0.015424 0.015491 0.021799
12.71752 0.12895 9.91225 0.006568 -0.003473 -0.003023
15.40855 6.36952 13.67361 -0.000993 0.009902 -0.008309
13.58483 0.37281 15.54917 0.005001 -0.014581 0.003786
11.76693 7.02743 7.69276 -0.004066 0.013508 -0.005563
14.69000 9.44995 13.06435 0.013114 -0.005835 0.013534
11.79614 11.99646 0.26462 0.012454 -0.005774 0.009470
15.59882 14.34057 5.45557 -0.023014 0.011357 0.005999
12.64671 14.72174 1.28261 -0.017065 -0.009745 -0.004550
16.40497 14.45776 13.83296 -0.010279 -0.013511 -0.007425
6.81276 4.18706 6.15340 0.041771 -0.009931 -0.017889
3.48364 2.12611 14.69069 0.018791 0.023768 0.032406
3.44313 6.43396 15.41773 0.023985 -0.023445 0.015715
4.72959 9.85175 15.72343 0.034330 0.005273 0.017570
1.39224 15.89329 6.58373 0.022608 0.010636 0.004301
7.10022 6.85769 3.86055 -0.004832 0.001346 -0.010882
7.65827 10.53943 15.87049 -0.029535 -0.005550 0.007309
7.42112 15.92776 1.55014 -0.019540 0.027297 0.034618
15.57727 16.81185 8.07324 0.018509 -0.002038 -0.013657
13.08176 4.77072 1.85755 0.016299 -0.001444 0.002460
15.91437 16.08254 16.82726 -0.035578 -0.018647 -0.001305
13.35720 2.61652 12.76869 -0.012843 0.006696 -0.002647
0.56132 6.62107 4.24153 0.017423 0.015050 0.017610
15.20303 9.44692 4.88202 0.018272 -0.025111 -0.021053
11.06005 13.53896 10.78260 0.018617 0.017851 -0.021587
15.24007 13.08571 2.70663 0.015860 0.016866 -0.000316
12.85655 15.34500 12.29961 0.028776 0.007546 -0.002353
4.42663 12.02228 6.75045 -0.000189 0.028565 0.008842
8.14576 8.24595 9.06301 -0.005586 0.017551 -0.027135
13.25954 17.10815 3.10944 -0.026933 0.029185 0.016887
13.76173 3.79437 5.12468 -0.002458 0.017033 -0.025566
11.41545 6.93940 15.36243 -0.053490 -0.018669 0.008919
4.67588 2.64020 5.41893 -0.001609 -0.000449 -0.002679
5.78763 4.29864 3.45011 0.000475 0.016618 0.002136
0.36425 1.71077 8.04873 -0.030798 -0.011330 0.010197
1.81856 0.52217 10.02725 -0.014806 -0.010676 0.016512
4.78065 3.03295 12.36000 -0.001524 0.045179 -0.004432
1.53626 3.15990 9.99064 0.003737 0.025051 0.016019
4.98674 5.64682 13.25738 -0.008574 0.006233 -0.013998
2.99294 4.83130 11.55154 0.015970 -0.019851 -0.004218
16.33558 1.39652 16.31362 0.006880 -0.008998 0.001648
16.82682 6.29510 0.10266 0.006097 -0.014499 0.012311
4.32952 8.31056 4.90523 -0.000158 -0.024578 0.008427
5.63810 9.73864 2.97720 0.001395 -0.026142 0.004617
0.96484 5.38526 6.79821 0.007382 0.018266 0.013924
1.87532 5.71573 9.33405 -0.007237 -0.024752 0.002310
4.80134 8.33180 13.59480 0.001602 -0.021392 -0.001132
0.10167 7.39019 8.20025 -0.010967 -0.019784 -0.006602
4.29454 14.73699 5.62144 0.001259 0.028972 0.004650
1.66271 14.82387 0.95608 -0.004050 -0.001836 0.017055
4.09548 0.13966 5.64718 0.013836 0.004766 -0.009465
5.63330 16.14069 3.85269 0.007413 -0.001280 0.007315
3.02315 15.99006 3.38622 -0.012189 0.004237 -0.001435
3.09954 14.16690 7.95670 -0.021747 0.003102 -0.006001
0.24851 13.54586 7.69595 -0.004485 0.010249 -0.013169
1.13353 15.26384 9.47398 0.001907 0.019022 0.000054
4.58689 0.32585 12.77394 0.006650 -0.004705 -0.008419
5.93853 15.80612 11.31254 -0.005952 0.027070 0.003448
17.02610 13.22966 16.34776 -0.007602 0.007113 -0.006638
9.67432 2.90006 5.50368 -0.003413 -0.010331 -0.008365
8.39719 4.31687 3.34393 -0.004014 0.025541 0.005858
8.64810 1.35270 7.49312 0.004688 0.011679 -0.007261
5.94338 1.24378 7.42824 0.013574 0.011855 0.013306
7.25508 0.30567 9.61045 0.008513 0.002639 -0.007555
10.18960 2.88126 13.23357 0.009618 0.026872 -0.057969
7.22642 2.91628 9.17979 0.012508 -0.001355 -0.001378
9.18699 5.40750 13.46260 -0.008079 -0.002512 0.021962
8.74994 4.12964 11.05871 0.075312 -0.006366 0.056497
6.28581 1.80503 14.19338 0.025170 0.009196 0.016712
6.88039 5.71339 1.35030 -0.003868 0.022179 0.016299
9.84906 8.73647 4.68201 0.001293 -0.008293 0.002234
7.03642 8.46571 1.17134 0.008163 -0.035203 -0.012610
10.92152 10.38939 2.69468 -0.010293 -0.015499 0.003528
8.28878 10.14823 3.09458 0.012161 -0.028635 0.005630
8.66812 7.01416 6.58515 -0.018481 -0.000108 0.019464
7.87879 5.47005 8.76713 -0.007871 -0.019788 0.011906
10.14046 10.10598 13.82617 0.007175 0.069131 0.026255
10.86829 12.68833 13.72867 -0.003410 -0.001681 -0.014324
11.34487 11.01791 11.66144 0.029681 0.013665 -0.031059
8.82391 11.93045 12.25601 -0.059613 -0.007391 -0.030516
8.85311 6.96070 0.05838 -0.011989 0.020020 0.030019
6.87767 11.24683 1.08825 -0.002437 -0.073709 0.032843
10.28529 14.69122 5.57356 -0.001277 0.009405 0.010987
10.20213 0.20773 5.57431 -0.011140 0.004326 0.008240
10.69906 16.10973 3.18863 0.026576 0.006523 -0.005758
8.31993 16.00904 4.36816 0.016946 0.005249 0.007661
8.84033 13.44279 7.58866 0.000765 0.015654 0.003551
6.02820 14.09626 7.74534 0.002363 -0.015696 0.007119
9.79785 15.16918 13.84248 -0.014097 0.075122 -0.035760
7.83241 15.00304 9.58483 -0.017612 0.010902 -0.000461
9.36453 0.52986 14.14435 0.017292 0.024498 0.004865
8.42137 16.44993 11.84454 -0.003087 -0.008206 -0.007858
5.80867 12.72150 15.63586 -0.055856 0.010561 -0.040376
11.65269 0.18720 0.75821 0.017927 0.000580 -0.010245
13.23615 2.29565 0.49310 -0.007544 -0.003005 0.009801
16.61558 4.10460 4.87467 0.001951 0.009124 0.017528
12.64332 3.05317 10.03734 -0.000594 -0.002747 0.020773
0.21339 5.13214 11.38908 0.000062 -0.020617 -0.009184
14.53043 4.75098 11.34546 -0.016461 -0.014839 -0.003719
11.18783 1.80863 15.72901 -0.018349 -0.005978 -0.015475
14.28674 7.49270 0.97681 0.013375 -0.006820 0.010993
12.46945 9.30598 0.54403 0.003218 0.003506 -0.007278
16.44619 11.73880 6.02746 -0.000183 0.012911 0.002014
0.42416 10.61183 3.71613 0.001033 -0.000480 -0.020828
15.61621 6.16343 6.23527 -0.015566 0.009420 0.017920
11.22784 7.83456 6.64811 0.011636 0.004344 -0.005279
15.29047 11.94957 14.44426 0.004087 0.016968 0.009890
16.28161 11.61224 12.01776 0.007258 -0.005553 -0.003166
13.67145 12.10412 12.14855 -0.001408 -0.011495 0.001936
14.13181 8.39530 15.60121 0.010592 -0.002235 -0.018941
12.21148 6.87370 16.55653 0.012568 0.019506 0.034391
14.59338 13.00751 7.66175 -0.006744 0.012468 0.015050
11.74747 13.40643 7.50183 0.013464 0.007206 0.002403
12.97759 12.05656 9.54950 0.015101 0.023666 -0.009509
13.53229 14.68013 9.42615 0.000596 0.016998 0.002951
15.89146 17.16567 13.95553 0.000295 -0.024369 0.005332
0.49246 16.31937 11.96155 -0.019396 -0.008221 0.004505
15.16905 16.08540 11.39962 0.005432 -0.012807 0.008142
14.21503 13.58686 16.15581 0.009030 -0.005187 -0.008383
11.56694 14.25460 15.70771 0.041093 -0.032792 0.036931
16.92895 4.82728 2.16554 -0.000087 0.000307 -0.006928
1.64720 0.98341 16.06824 0.000179 0.025066 0.006133
3.94357 10.78912 4.49586 0.003496 -0.026039 0.015424
0.22110 8.04452 10.18707 0.008172 -0.007999 0.026212
1.75867 7.67011 17.04457 -0.008592 -0.004890 0.006853
16.11566 8.80837 9.16638 -0.025898 -0.010118 -0.007051
6.99622 0.81553 16.44328 0.003354 0.013441 -0.003151
5.94511 2.98134 16.44986 -0.001507 -0.004528 0.001392
10.72368 3.44677 3.34551 -0.009120 0.023536 0.013914
8.36059 10.16522 10.58221 0.000181 0.008651 -0.017188
7.05589 13.42121 0.42071 0.004703 -0.027715 0.013325
10.79989 16.94520 12.26841 0.005627 -0.015797 0.003797
15.38420 4.15020 0.47099 0.008179 0.008888 -0.002018
16.12618 3.83118 13.11278 0.001582 0.012726 0.012884
0.60973 9.60294 6.01617 0.000002 0.022549 0.009193
13.34917 10.81545 2.36896 0.002951 -0.003584 -0.007393
12.16078 7.69444 8.47395 -0.000202 0.001682 0.000775
12.59763 6.40761 7.31445 0.015418 -0.006392 -0.011631
13.17369 14.36899 4.11972 -0.005156 0.000104 -0.001074
0.56264 15.61511 3.10112 0.001399 0.008325 -0.008775
13.81497 12.23235 4.91172 -0.004136 0.004597 0.009485
0.91653 1.01679 2.45907 0.001866 -0.026083 0.001664
1.87168 3.66041 0.50354 -0.009011 -0.013141 -0.001023
3.26940 4.99283 6.01868 0.001891 0.018786 0.007160
2.80966 3.01365 7.30672 -0.000414 -0.019641 0.007282
6.00886 6.12884 10.70537 0.001448 -0.061432 0.000908
16.24589 9.82664 0.90020 -0.001471 -0.019488 -0.006342
2.42332 8.22150 2.62296 -0.003310 0.045975 0.000987
2.24950 8.33403 6.67462 -0.006628 -0.023956 0.004630
2.92299 11.41029 13.72156 0.002962 0.008715 0.005520
5.82079 9.66517 11.68110 -0.000188 0.000011 -0.015208
0.60830 8.22219 14.59768 0.013837 -0.010110 -0.007594
0.85823 12.65091 2.29844 0.001015 -0.018900 0.004885
5.89506 14.96176 14.26169 0.004992 0.001253 0.007300
2.72297 14.54232 11.90330 0.007232 0.048320 -0.010047
3.10648 11.94551 16.39558 -0.006655 0.019540 -0.005576
10.75556 6.13031 3.69981 -0.007207 -0.017107 -0.005331
11.32380 5.51485 10.78557 0.003774 -0.025773 -0.002430
8.47229 3.91932 15.09351 0.003724 -0.049082 0.003879
11.21099 11.18247 5.67684 0.005976 0.009790 -0.000908
5.87616 8.41701 7.51121 0.001324 -0.027723 -0.003660
6.82722 5.72760 15.49500 -0.006510 0.028166 0.008503
6.43975 11.52479 9.25428 0.013326 0.030628 -0.007357
9.40323 12.01087 15.66387 0.007527 0.009179 -0.007189
16.82213 1.10104 5.21538 0.009139 0.013956 -0.005177
15.22198 1.46225 2.67548 -0.008922 0.061038 0.003208
14.58460 3.35977 8.03445 0.005708 -0.055296 0.000427
12.34940 1.82175 6.58067 0.021617 -0.005804 -0.017016
11.97476 16.81170 9.30292 0.001447 0.019809 -0.008531
15.92462 5.86645 14.51889 -0.000408 0.021182 -0.003737
13.37231 0.91097 14.60947 0.005308 0.003660 -0.002861
13.59903 9.26130 13.06645 -0.005961 0.012811 0.002736
11.59208 11.42010 16.49243 0.004678 0.017388 -0.011465
15.16147 15.25834 5.87323 0.006951 -0.053151 0.001629
12.41160 13.96375 2.05184 -0.008184 0.028292 -0.001837
16.70124 13.63393 13.15487 -0.005129 0.020088 -0.008176
2.37679 1.04336 1.51353 0.004253 -0.015246 0.002247
1.05383 3.66226 16.09519 -0.003292 -0.011653 -0.003926
3.53265 5.65007 4.41764 0.002214 -0.008288 -0.010485
3.93325 2.62522 8.58537 0.010737 -0.004791 -0.002149
5.23636 4.96583 9.64980 -0.017969 -0.008082 -0.012253
16.57458 8.57880 2.06723 0.005017 0.009890 0.014006
3.27646 9.26275 1.50763 0.009798 0.006241 -0.010471
3.21501 8.18854 8.12242 0.002718 -0.019051 -0.003207
4.09102 11.97462 12.52039 0.010191 -0.012509 0.001395
7.17957 9.37804 12.70254 0.001042 0.017041 -0.006641
17.04687 9.64780 15.36008 -0.009182 -0.048981 0.010537
2.49739 12.28481 1.87375 0.004740 -0.007304 0.003655
4.32930 15.55314 14.73704 -0.008678 -0.022002 0.004510
3.59225 14.97967 10.45631 0.006083 0.017822 -0.003159
3.69670 13.42530 17.06584 0.018341 -0.001403 0.017136
11.46550 5.54569 5.17968 -0.003869 0.011693 0.005903
11.79813 5.76896 12.45532 0.002336 -0.046455 -0.013162
8.90982 3.11251 16.62935 0.008370 -0.018357 0.006830
9.62425 10.91594 6.32744 0.004019 0.024105 0.004625
5.29347 7.00875 8.32780 -0.011684 -0.004417 0.011749
7.29774 7.33734 15.09265 0.011642 0.001323 -0.007237
6.03465 12.88216 10.27916 -0.003472 -0.000233 0.009525
8.29164 12.76412 14.58949 -0.020999 -0.012630 -0.031086
15.12705 0.66119 5.33641 0.001797 0.040854 -0.006421
16.31318 2.78969 2.37747 0.013478 0.009065 -0.013021
15.12508 2.47863 9.42836 0.013427 -0.006212 0.018923
11.59937 3.13353 7.43333 -0.003572 -0.035871 -0.006610
12.11826 0.48439 10.77513 0.008341 -0.014799 0.007048
14.36131 6.00841 13.76597 -0.004706 0.009545 -0.000138
13.22068 16.57877 15.35340 -0.000186 0.029638 0.009028
15.03984 9.07019 12.08661 0.002206 0.023121 0.004216
10.81470 12.43918 0.53362 -0.000426 -0.011722 0.009597
16.47723 14.62866 4.85969 0.016908 -0.010889 -0.013200
13.72068 14.91949 1.45829 0.004791 0.001851 -0.003087
0.21450 14.77120 14.29104 0.000595 -0.003396 0.010734
6.49590 4.21638 7.20049 -0.012637 -0.000076 0.036559
7.38516 3.26192 6.01742 -0.008730 0.017177 0.002746
7.49617 5.02543 5.98691 -0.013269 -0.006624 -0.002625
3.58039 3.13965 15.10970 0.009033 -0.035833 -0.020743
2.49399 2.03584 14.22339 -0.033663 -0.005067 -0.015586
3.53759 1.40869 15.51984 0.007047 0.000364 -0.006904
3.34886 7.08225 16.29537 0.001015 0.008975 0.000234
2.51730 6.48301 14.82828 -0.033280 0.007443 -0.023415
3.56730 5.40054 15.78234 0.001509 0.035666 -0.015184
5.16947 8.96092 16.18625 0.002646 0.012943 -0.007792
4.92487 10.71152 16.36611 0.000488 -0.001906 -0.010167
3.63610 9.68570 15.68266 -0.036072 -0.002474 0.000645
0.39512 16.29451 6.39589 -0.024356 -0.001383 0.000859
2.07369 16.73530 6.75030 0.001194 -0.019667 0.012397
1.70434 15.37201 5.66633 0.003920 -0.009162 -0.010713
6.23684 7.45650 3.55500 -0.008078 -0.018957 -0.006627
7.08688 6.77032 4.94811 -0.000117 -0.011934 0.030221
7.98898 7.43932 3.58086 0.009466 -0.017277 -0.007499
6.97505 9.73931 16.14841 0.005530 0.036880 0.005235
7.77732 10.56028 14.78069 0.006038 0.015696 -0.023606
8.63814 10.25013 16.28017 0.029933 0.017823 0.011961
7.24010 14.87186 1.21163 -0.004592 -0.021397 -0.008044
6.73084 16.57871 0.99499 -0.006427 -0.004493 -0.002912
8.46039 16.19468 1.32263 0.026108 0.000299 -0.006093
16.19030 16.00175 7.67916 0.005366 0.031555 -0.008771
15.68670 16.77754 9.16687 0.002300 0.011992 0.019338
14.52850 16.58104 7.83878 -0.024284 0.010454 -0.005848
12.24623 4.43385 2.49355 -0.017020 -0.005280 0.008928
13.64037 5.55641 2.38117 0.013500 -0.029755 -0.006670
12.65451 5.19981 0.93866 -0.004789 -0.007628 -0.023859
16.97333 15.80584 16.79292 0.033540 -0.000930 -0.007413
15.30489 15.17890 16.85208 -0.003467 0.018134 -0.014589
15.75031 16.58879 0.64373 0.001389 0.004289 0.013369
14.28038 2.05049 12.57774 0.014446 0.007642 -0.014434
13.45528 3.10600 13.74952 0.002640 0.002201 0.012646
12.50559 1.92590 12.82453 -0.005075 0.007335 -0.006356
0.93946 7.57110 4.64708 -0.014960 -0.040445 0.008367
1.39432 6.11263 3.73606 0.012327 -0.005538 -0.009847
16.94721 6.85635 3.48866 -0.021165 -0.007707 -0.014025
14.58139 9.95760 4.13242 -0.008274 0.011667 -0.008421
15.37194 8.41639 4.53633 0.014650 0.052207 0.013748
14.62186 9.38794 5.81345 -0.015856 0.008370 0.030918
11.36261 14.44446 10.25523 0.009502 -0.024351 0.007424
10.39795 12.98373 10.09669 -0.004103 -0.006565 -0.002454
10.44979 13.82632 11.63982 -0.014653 -0.002013 0.031285
15.69868 13.98451 2.26756 -0.002682 -0.011651 0.000914
16.04687 12.37534 2.93367 0.002663 0.003049 0.007604
14.59783 12.61747 1.95300 -0.020411 -0.004146 -0.012290
13.41628 14.49222 12.71036 0.001325 0.008791 -0.009905
13.03192 16.20489 12.96563 0.000555 -0.009493 -0.005028
11.80130 15.10836 12.34376 -0.037047 -0.002841 -0.005063
3.47564 11.71580 6.29935 -0.020403 0.012069 -0.014320
5.24564 11.66309 6.11516 0.018307 0.017623 -0.015907
4.50612 11.52024 7.72814 0.000600 0.028279 0.000451
9.17555 8.10205 9.41903 0.027940 -0.006598 0.015955
8.09406 9.23328 8.58024 -0.003749 -0.041545 -0.002731
7.49592 8.26658 9.94781 -0.017834 -0.007112 0.028629
13.36003 16.52818 4.03605 0.006071 -0.010119 0.009985
14.23674 17.11112 2.61186 0.035581 -0.002479 -0.024883
12.98458 0.90350 3.37925 -0.001248 -0.039251 -0.013026
13.68417 3.97049 6.20268 0.002568 -0.001811 0.032644
13.68386 4.77666 4.63576 0.010924 -0.033065 0.006317
12.90328 3.18484 4.80626 -0.009125 -0.005527 0.000562
15.82487 6.71869 7.02105 -0.000710 -0.015088 -0.017431
11.00975 6.36808 8.15013 -0.021321 -0.008028 0.010530
0.67673 9.26634 8.95026 0.008458 -0.017070 -0.008458
16.11929 11.92160 11.11147 -0.002607 -0.004766 0.010545
10.12562 9.22941 13.40963 0.005012 -0.012633 -0.026358
9.13007 6.46946 16.41603 -0.004698 -0.008743 -0.008457
15.02999 6.95679 0.63693 -0.030344 0.012392 0.004691
10.67260 7.74788 15.43768 -0.010329 0.003527 -0.005226
12.04752 7.12087 14.47847 0.028441 0.007450 -0.030831
10.89335 5.98408 15.20781 0.014305 0.018968 0.014535
-----------------------------------------------------------------------------------
total drift: 0.060299 -0.041273 0.081512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8235104607 eV
energy without entropy= -2278.8473970722 energy(sigma->0) = -2278.83147266
d Force = 0.3043725E-03[-0.524E-04, 0.661E-03] d Energy = 0.2941193E-03 0.103E-04
d Force = 0.5136076E+01[ 0.514E+01, 0.514E+01] d Ewald = 0.5136075E+01 0.541E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.2270661E-02 (-0.1705461E+00)
number of electron 1204.0000249 magnetization
augmentation part 54.0053699 magnetization
free energy = -0.227882578936E+04 energy without entropy= -0.227884947597E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3352945E-02 (-0.4321937E-02)
number of electron 1204.0000249 magnetization
augmentation part 54.0031125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
0.9323
free energy = -0.227882914231E+04 energy without entropy= -0.227885275895E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5270962E-03 (-0.1137967E-03)
number of electron 1204.0000249 magnetization
augmentation part 54.0029685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
1.0367 1.8791
free energy = -0.227882861521E+04 energy without entropy= -0.227885218881E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2152006E-03 (-0.1027942E-03)
number of electron 1204.0000249 magnetization
augmentation part 54.0037185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
2.0093 0.9756 0.8084
free energy = -0.227882840001E+04 energy without entropy= -0.227885192615E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1764100E-05 (-0.3174145E-04)
number of electron 1204.0000249 magnetization
augmentation part 54.0036428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.1322 0.7830 0.8550 0.8550
free energy = -0.227882840178E+04 energy without entropy= -0.227885191848E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9311421E-05 (-0.7444253E-05)
number of electron 1204.0000249 magnetization
augmentation part 54.0036428 magnetization
free energy = -0.227882839246E+04 energy without entropy= -0.227885190395E+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 -89.5345 2 -90.0218 3 -90.3314 4 -88.7148 5 -89.6889
6 -88.9458 7 -90.0533 8 -89.3033 9 -89.2889 10 -88.8747
11 -89.1088 12 -88.8900 13 -89.4413 14 -88.7618 15 -88.6261
16 -89.9123 17 -89.9521 18 -90.1897 19 -91.0518 20 -89.6390
21 -88.6970 22 -89.5264 23 -89.0556 24 -88.2150 25 -90.1657
26 -89.0860 27 -89.3380 28 -90.1106 29 -89.1443 30 -89.2100
31 -87.7043 32 -89.1746 33 -89.3717 34 -89.1830 35 -90.0410
36 -88.8847 37 -88.5865 38 -89.3183 39 -88.0220 40 -90.7013
41 -91.4151 42 -90.9974 43 -90.1570 44 -89.0557 45 -89.9110
46 -89.2382 47 -90.1597 48 -88.5848 49 -90.5351 50 -89.1856
51 -88.9276 52 -89.3458 53 -88.5859 54 -89.3985 55 -89.4958
56 -89.3023 57 -89.2760 58 -89.0122 59 -89.0808 60 -89.4261
61 -89.5048 62 -89.5196 63 -89.7564 64 -89.8254 65 -88.0947
66 -90.4554 67 -90.2395 68 -89.3401 69 -89.8584 70 -54.0777
71 -54.2904 72 -52.8793 73 -53.4540 74 -52.8847 75 -53.3554
76 -53.1109 77 -53.1028 78 -54.7765 79 -52.7546 80 -52.9999
81 -53.3967 82 -53.2735 83 -52.9420 84 -52.8764 85 -53.1220
86 -53.2371 87 -52.2798 88 -52.5045 89 -53.6969 90 -53.1136
91 -52.8278 92 -53.4159 93 -51.9238 94 -53.4144 95 -54.2377
96 -52.8925 97 -53.4485 98 -53.1440 99 -53.4004 100 -53.3060
101 -54.4115 102 -53.1806 103 -53.1286 104 -53.1707 105 -53.4058
106 -53.3777 107 -52.5954 108 -52.9014 109 -52.7416 110 -52.5577
111 -53.1610 112 -52.4407 113 -51.6357 114 -54.5780 115 -52.8627
116 -53.7784 117 -53.1980 118 -52.6719 119 -53.3753 120 -52.9020
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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
19.126 26.689 0.003 0.012 -0.014 0.005 0.022 -0.026
26.689 37.247 0.004 0.016 -0.019 0.007 0.030 -0.036
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5088.82750 -8277.47429 -4976.35213 659.78274 -1751.14013 938.46795
Hartree 13100.87914 10479.92893 12507.80249 426.01512 -1750.95195 449.47395
E(xc) -4965.29017 -4966.75818 -4963.98105 1.45240 0.59868 1.38979
Local -22959.92579-17193.19957-22401.64579 -1051.88005 3554.75516 -1313.01965
n-local -578.97796 -581.71651 -544.84574 -12.35726 -3.92793 6.67915
augment 254.86797 256.39013 246.21910 0.63415 -2.26549 -5.07157
Kinetic 19034.68097 19101.91918 18896.69333 -20.22261 -37.16746 -105.02355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.9857938 -176.3027747 -231.5022518 3.4244867 9.9008688 -27.1039322
in kB -62.5728846 -55.7200240 -73.1656722 1.0822999 3.1291433 -8.5661258
external PRESSURE = -63.8195270 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.163E+02 0.179E+02 0.284E+02 0.224E-11 0.151E-11 0.173E-11 0.164E+02 -.180E+02 -.284E+02 -.520E-01 -.304E-03 0.339E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68343 1.48942 17.06804 0.010628 -0.012389 0.012783
4.51231 1.48229 6.59059 -0.001321 0.013584 -0.019525
16.87501 4.74853 0.68588 -0.007190 0.019186 -0.016283
5.33485 4.14241 5.05644 -0.013570 -0.010019 0.007747
1.69941 1.82190 9.00893 0.005430 -0.006090 0.015384
4.82071 1.80527 13.45460 0.010573 0.012491 -0.033301
1.63996 4.68660 10.60901 0.000013 -0.009737 -0.002339
4.62696 4.63661 11.99447 0.003072 0.000143 0.018481
0.30222 7.92022 17.00758 0.000934 -0.002434 0.001710
4.34630 7.16345 6.14833 0.006901 -0.011050 -0.005318
1.16365 10.28469 2.23111 0.002232 0.001690 -0.009885
4.20986 9.53139 3.76249 -0.017477 -0.011557 0.029058
1.47906 6.47596 7.93824 0.008140 -0.014097 0.005823
4.95562 6.87247 14.42327 0.014232 0.007054 -0.008984
5.08300 10.02600 13.85975 0.006831 0.010154 -0.014532
1.38228 13.31775 0.05277 0.001294 -0.001025 -0.008523
4.49152 13.84686 7.05326 -0.000346 -0.009152 0.002698
1.69058 15.96201 2.19327 0.003224 -0.005660 -0.004141
4.13541 16.06502 4.65503 0.002340 0.013286 0.022413
1.47566 14.66768 7.97802 -0.014720 -0.006762 -0.001903
4.43457 13.08863 14.78683 -0.030166 0.007170 -0.028620
1.60932 16.26700 10.72268 -0.006378 0.009367 -0.006354
4.64798 15.94994 12.37558 -0.002279 0.012964 0.020675
6.90792 2.11462 15.69264 0.019089 0.000796 0.034360
9.98108 1.60257 6.53838 0.014664 0.012584 -0.009387
7.06035 5.26044 2.94675 -0.001137 0.019606 0.004779
9.74463 4.08086 4.28348 0.006053 0.003648 0.007580
7.27081 1.46276 8.43468 0.015956 0.018410 0.032205
9.88088 2.04583 14.61825 0.014531 0.008787 -0.053978
7.52156 4.35664 9.99153 0.031573 -0.022861 0.044085
9.80812 4.38918 12.43521 -0.080658 0.097492 0.109432
7.22331 7.03609 0.33205 -0.013236 -0.004965 -0.001874
9.98378 7.38394 5.65750 -0.000829 0.005875 -0.010948
6.98656 9.93185 2.01547 -0.004564 -0.060066 0.026228
9.74040 10.21454 3.88699 0.011866 -0.012553 0.017912
7.65063 6.88684 7.90187 -0.017369 -0.026359 0.019213
7.64050 11.23196 11.31896 -0.029212 -0.026228 -0.034160
10.27165 11.43245 12.86505 -0.023848 -0.031211 -0.011813
7.18727 12.24961 16.60599 0.005996 -0.000497 -0.019855
10.24628 13.31639 6.58789 -0.007010 -0.004986 -0.000982
7.11919 16.04576 3.33494 0.009075 0.002077 0.047447
9.99331 16.06418 4.70187 0.007172 0.009688 0.033134
7.47168 13.71377 8.62012 0.005713 0.026652 0.017778
10.22892 13.85493 14.77170 -0.004827 0.037266 -0.009847
7.35907 16.22225 10.60323 0.000786 0.018653 -0.032082
9.58727 16.58200 13.01822 0.002592 0.065529 -0.001580
12.34021 1.15646 16.72001 -0.000818 0.002505 -0.002400
15.96963 1.31998 7.53110 -0.029779 -0.013973 -0.000727
14.06829 3.26773 1.48947 -0.009835 0.003203 -0.001268
15.38681 3.00836 4.65809 0.003315 -0.002047 0.001559
12.91595 1.80535 8.96520 -0.008905 0.007636 0.020192
15.45965 0.14757 15.57598 0.022140 0.010812 0.014742
13.02790 3.88215 11.43433 0.006293 -0.001697 0.006089
15.90144 5.04155 12.26666 -0.002425 0.002097 0.011959
13.26447 8.06616 16.96631 0.001400 -0.012877 0.006738
16.99789 5.54445 5.58029 -0.036830 -0.004812 -0.000652
12.13545 10.60698 1.53693 0.003746 -0.004588 -0.011883
16.79763 10.36368 5.16534 0.003854 0.019089 0.004034
15.29422 8.21027 14.39335 0.006004 -0.002818 -0.013145
12.36284 12.20516 11.09955 0.005580 0.007530 -0.015641
14.92851 11.32402 12.94284 0.010311 -0.005904 0.011850
12.62801 13.63951 16.82997 0.034829 -0.023344 0.037238
16.03854 13.14087 6.79898 -0.009155 -0.007341 -0.013706
11.95424 16.34067 2.01638 0.002750 -0.012103 -0.011403
14.36007 13.48482 4.31033 -0.012954 -0.002727 0.015958
13.17901 13.32624 8.49040 -0.014433 0.001152 0.023159
15.66314 13.34847 15.27502 -0.012803 -0.005673 -0.002987
13.64130 15.85076 10.67882 0.008797 0.010201 -0.017938
16.18726 16.02736 12.73743 -0.012436 -0.001491 0.017223
1.37095 0.56808 1.55232 0.005529 -0.003853 0.001083
0.90248 3.43183 0.01739 -0.010808 -0.010799 -0.001218
4.03954 5.45665 5.37919 -0.007786 0.005041 0.004257
3.22491 2.15302 7.87322 0.008153 0.020461 -0.003189
5.82271 5.04098 10.58655 -0.011483 0.011378 -0.030161
17.05243 9.15986 1.25690 -0.008842 0.004448 0.014868
2.78268 9.26311 2.50016 -0.005902 -0.013813 -0.016520
2.83102 7.59939 7.26749 0.005394 0.011083 -0.001645
17.14720 8.42840 9.17998 -0.014185 -0.012457 0.006975
3.99780 11.61479 13.55938 0.008840 -0.001186 0.004714
6.45150 10.17554 12.44527 0.005075 -0.017494 -0.010196
16.95141 8.54425 15.28238 0.023132 0.005653 -0.011194
1.45210 12.08918 1.55395 0.000400 0.001945 0.004777
4.82107 14.88368 13.99964 0.002584 0.001555 0.008934
3.14745 15.41817 11.36945 0.003656 -0.003909 -0.006095
3.04891 13.04651 16.24667 0.016704 -0.025463 0.022412
10.48645 5.79068 4.72176 -0.005746 -0.006476 -0.000720
11.52990 4.97618 11.72998 -0.005268 -0.002200 -0.011370
8.57094 2.92977 15.59471 0.003412 -0.004069 0.024060
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15.82513 6.71777 7.02009 0.004811 0.016807 0.027177
11.00892 6.36852 8.15051 -0.004459 0.001028 -0.001496
0.67734 9.26446 8.94957 0.021371 0.008025 -0.012896
16.11912 11.92127 11.11231 -0.004458 0.003264 -0.015106
10.12601 9.23096 13.40869 0.005457 0.074394 0.019908
9.12918 6.46946 16.41654 -0.009508 0.009759 0.021730
15.02825 6.95737 0.63700 0.015247 -0.019554 -0.012127
10.67179 7.74727 15.43743 -0.011865 0.012785 -0.003786
12.04818 7.12085 14.47752 -0.006181 -0.000927 0.018273
10.89381 5.98545 15.20878 -0.004499 -0.025693 0.010593
-----------------------------------------------------------------------------------
total drift: 0.070257 -0.052602 0.064322
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8283924645 eV
energy without entropy= -2278.8519039534 energy(sigma->0) = -2278.83622963
d Force = 0.4899084E-02[-0.218E-02, 0.120E-01] d Energy = 0.4882004E-02 0.171E-04
d Force =-0.2373396E+02[-0.238E+02,-0.237E+02] d Ewald =-0.2373396E+02 0.142E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.004882 1 .order -0.004899 -0.011976 0.002178
(g-gl).g = 0.152E-01 g.g = 0.155E-01 gl.gl = 0.244E-01
g(Force) = 0.155E-01 g(Stress)= 0.000E+00 ortho = 0.397E-03
gamma = 0.62182
trial = 0.75974
opt step = 0.64283 (harmonic = 0.64283) maximal distance =0.00247681
next E = -2278.828577 (d E = -0.00507)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7937523E-04 (-0.4004963E-02)
number of electron 1204.0000250 magnetization
augmentation part 54.0020367 magnetization
free energy = -0.227882848115E+04 energy without entropy= -0.227885199177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7186054E-04 (-0.9952490E-04)
number of electron 1204.0000250 magnetization
augmentation part 54.0024467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
0.8839
free energy = -0.227882855301E+04 energy without entropy= -0.227885206638E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1331585E-04 (-0.2514679E-05)
number of electron 1204.0000250 magnetization
augmentation part 54.0024325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
1.0509 1.8733
free energy = -0.227882853970E+04 energy without entropy= -0.227885205398E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.5707290E-05 (-0.3048259E-05)
number of electron 1204.0000250 magnetization
augmentation part 54.0024325 magnetization
free energy = -0.227882853399E+04 energy without entropy= -0.227885204896E+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 -89.5351 2 -90.0216 3 -90.3323 4 -88.7154 5 -89.6879
6 -88.9448 7 -90.0541 8 -89.3041 9 -89.2895 10 -88.8752
11 -89.1089 12 -88.8909 13 -89.4424 14 -88.7621 15 -88.6267
16 -89.9121 17 -89.9526 18 -90.1896 19 -91.0526 20 -89.6399
21 -88.6985 22 -89.5274 23 -89.0559 24 -88.2154 25 -90.1663
26 -89.0871 27 -89.3385 28 -90.1105 29 -89.1439 30 -89.2084
31 -87.7043 32 -89.1756 33 -89.3717 34 -89.1843 35 -90.0409
36 -88.8839 37 -88.5882 38 -89.3192 39 -88.0212 40 -90.7011
41 -91.4156 42 -90.9981 43 -90.1573 44 -89.0545 45 -89.9115
46 -89.2396 47 -90.1587 48 -88.5858 49 -90.5353 50 -89.1862
51 -88.9269 52 -89.3464 53 -88.5865 54 -89.3975 55 -89.4956
56 -89.3027 57 -89.2762 58 -89.0125 59 -89.0810 60 -89.4277
61 -89.5052 62 -89.5211 63 -89.7571 64 -89.8262 65 -88.0957
66 -90.4560 67 -90.2402 68 -89.3407 69 -89.8589 70 -54.0778
71 -54.2911 72 -52.8803 73 -53.4526 74 -52.8846 75 -53.3555
76 -53.1111 77 -53.1030 78 -54.7764 79 -52.7562 80 -53.0001
81 -53.3967 82 -53.2732 83 -52.9422 84 -52.8770 85 -53.1216
86 -53.2375 87 -52.2808 88 -52.5052 89 -53.6965 90 -53.1128
91 -52.8273 92 -53.4170 93 -51.9227 94 -53.4148 95 -54.2378
96 -52.8934 97 -53.4476 98 -53.1445 99 -53.4001 100 -53.3058
101 -54.4107 102 -53.1812 103 -53.1295 104 -53.1725 105 -53.4068
106 -53.3787 107 -52.5956 108 -52.9012 109 -52.7415 110 -52.5577
111 -53.1620 112 -52.4425 113 -51.6351 114 -54.5783 115 -52.8639
116 -53.7788 117 -53.1985 118 -52.6722 119 -53.3758 120 -52.9023
121 -52.8127 122 -53.1806 123 -52.6880 124 -53.1497 125 -52.6578
126 -53.6312 127 -53.4099 128 -54.0861 129 -75.3319 130 -75.0668
131 -75.3311 132 -75.4573 133 -75.0933 134 -75.4070 135 -74.9369
136 -75.2552 137 -75.7271 138 -76.5249 139 -75.2019 140 -74.9554
141 -75.5871 142 -75.5829 143 -74.6419 144 -75.7059 145 -76.0015
146 -75.6770 147 -76.0028 148 -77.3119 149 -76.1070 150 -75.5673
151 -75.5560 152 -75.3624 153 -75.1560 154 -75.2401 155 -75.5692
156 -75.5614 157 -75.3076 158 -75.6565 159 -75.5991 160 -75.4599
161 -74.4014 162 -75.1875 163 -71.5330 164 -74.4380 165 -75.0165
166 -75.0095 167 -75.3496 168 -74.8607 169 -75.4196 170 -75.0345
171 -75.2709 172 -74.9209 173 -75.2862 174 -74.9698 175 -75.1772
176 -75.1629 177 -74.6954 178 -73.5212 179 -76.0828 180 -76.0276
181 -76.1284 182 -77.2857 183 -75.6668 184 -75.5585 185 -75.2311
186 -75.4295 187 -75.1110 188 -75.4080 189 -74.2191 190 -75.8646
191 -76.5273 192 -75.7445 193 -74.9156 194 -75.5212 195 -75.0488
196 -75.4231 197 -75.4967 198 -75.4451 199 -75.5285 200 -75.3900
201 -75.2886 202 -75.1461 203 -75.5014 204 -75.4291 205 -75.4583
206 -75.3853 207 -75.1959 208 -75.6546 209 -75.6164 210 -75.4071
211 -75.4530 212 -75.5416 213 -75.3982 214 -75.3547 215 -75.5502
216 -75.2061 217 -36.7952 218 -35.8460 219 -35.1735 220 -37.0106
221 -35.7869 222 -37.0994 223 -35.1771 224 -35.0747 225 -35.4800
226 -34.9448 227 -34.0335 228 -35.3103 229 -37.6345 230 -35.2587
231 -35.4566 232 -35.4368 233 -36.6765 234 -36.6627 235 -35.6330
236 -36.0396 237 -35.4366 238 -37.6767 239 -38.0083 240 -36.9469
241 -37.1881 242 -36.7246 243 -37.1026 244 -37.0336 245 -37.0464
246 -36.5940 247 -36.8267 248 -37.2431 249 -37.1058 250 -36.5883
251 -36.9091 252 -36.9243 253 -37.1067 254 -36.2136 255 -36.1550
256 -36.8756 257 -37.0108 258 -36.4610 259 -37.1554 260 -36.1044
261 -37.3643 262 -38.0931 263 -36.8819 264 -37.2590 265 -37.0011
266 -37.1256 267 -37.1836 268 -37.0369 269 -36.8666 270 -37.2386
271 -37.3166 272 -36.9729 273 -37.7525 274 -37.9655 275 -36.9943
276 -37.2014 277 -36.8434 278 -37.2462 279 -36.9732 280 -37.0736
281 -36.5175 282 -36.6305 283 -37.2576 284 -37.1021 285 -36.7579
286 -36.8352 287 -36.8471 288 -37.1278 289 -36.1854 290 -36.6370
291 -36.8898 292 -37.0171 293 -36.3755 294 -37.0870 295 -36.1416
296 -37.4241 297 -38.2476 298 -36.9292 299 -37.1210 300 -36.9441
301 -37.1341 302 -37.2954 303 -37.0383 304 -37.0230 305 -37.1963
306 -37.4301 307 -37.1839 308 -36.5896 309 -36.5724 310 -36.6877
311 -36.7966 312 -36.7388 313 -36.8193 314 -36.6117 315 -36.6267
316 -36.6715 317 -36.3405 318 -36.2142 319 -36.5302 320 -37.0829
321 -36.9920 322 -37.1671 323 -36.3611 324 -36.4631 325 -36.4352
326 -35.5818 327 -35.5670 328 -35.5546 329 -37.7475 330 -38.1139
331 -38.0758 332 -36.8811 333 -36.7392 334 -36.8545 335 -37.5982
336 -37.4721 337 -37.2169 338 -37.1448 339 -37.1484 340 -37.3124
341 -36.5118 342 -36.5976 343 -36.4734 344 -37.1824 345 -37.2332
346 -37.2617 347 -36.6783 348 -36.7020 349 -36.6566 350 -36.7127
351 -36.6192 352 -36.5631 353 -37.0248 354 -36.9684 355 -36.9405
356 -36.5672 357 -36.6616 358 -36.5155 359 -36.8689 360 -36.8869
361 -37.0286 362 -36.4572 363 -36.5492 364 -36.5275 365 -37.4227
366 -37.6199 367 -37.5534 368 -37.1551 369 -37.2225 370 -37.3386
371 -39.2321 372 -36.7222 373 -37.0369 374 -39.7740 375 -39.5837
376 -38.9640 377 -39.7709 378 -36.3586 379 -36.5094 380 -36.2215
E-fermi : 0.7973 XC(G=0): -7.1794 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6743 2.00000
2 -21.2351 2.00000
3 -20.6784 2.00000
4 -20.5351 2.00000
5 -20.5202 2.00000
6 -20.4118 2.00000
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11 -20.2048 2.00000
12 -20.1799 2.00000
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14 -20.1227 2.00000
15 -20.1215 2.00000
16 -20.0910 2.00000
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24 -19.7355 2.00000
25 -19.7125 2.00000
26 -19.6887 2.00000
27 -19.6855 2.00000
28 -19.6493 2.00000
29 -19.6432 2.00000
30 -19.6282 2.00000
31 -19.6016 2.00000
32 -19.5827 2.00000
33 -19.5363 2.00000
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35 -19.4871 2.00000
36 -19.4636 2.00000
37 -19.4403 2.00000
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47 -19.2200 2.00000
48 -19.2085 2.00000
49 -19.1977 2.00000
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51 -19.1593 2.00000
52 -19.1470 2.00000
53 -19.1261 2.00000
54 -19.1025 2.00000
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58 -19.0408 2.00000
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80 -18.5943 2.00000
81 -18.5030 2.00000
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84 -18.3044 2.00000
85 -18.0890 2.00000
86 -17.9757 2.00000
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89 -13.6373 2.00000
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91 -13.2457 2.00000
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94 -12.8627 2.00000
95 -12.7930 2.00000
96 -12.7632 2.00000
97 -12.7488 2.00000
98 -12.6916 2.00000
99 -12.6440 2.00000
100 -12.5768 2.00000
101 -12.5460 2.00000
102 -12.5066 2.00000
103 -12.4848 2.00000
104 -12.4421 2.00000
105 -12.4236 2.00000
106 -12.3900 2.00000
107 -12.3608 2.00000
108 -12.3317 2.00000
109 -12.3071 2.00000
110 -12.2896 2.00000
111 -12.2522 2.00000
112 -12.2411 2.00000
113 -12.2184 2.00000
114 -12.1697 2.00000
115 -12.1587 2.00000
116 -12.1266 2.00000
117 -12.1229 2.00000
118 -12.0861 2.00000
119 -12.0713 2.00000
120 -12.0183 2.00000
121 -12.0025 2.00000
122 -11.9664 2.00000
123 -11.9418 2.00000
124 -11.9359 2.00000
125 -11.9053 2.00000
126 -11.8915 2.00000
127 -11.8643 2.00000
128 -11.8535 2.00000
129 -11.8429 2.00000
130 -11.7923 2.00000
131 -11.7752 2.00000
132 -11.7481 2.00000
133 -11.7340 2.00000
134 -11.6978 2.00000
135 -11.6421 2.00000
136 -11.6264 2.00000
137 -11.6184 2.00000
138 -11.6055 2.00000
139 -11.5442 2.00000
140 -11.5401 2.00000
141 -11.4743 2.00000
142 -11.4280 2.00000
143 -11.4121 2.00000
144 -11.3311 2.00000
145 -11.1907 2.00000
146 -11.0746 2.00000
147 -11.0667 2.00000
148 -10.6518 2.00000
149 -10.5149 2.00000
150 -10.4090 2.00000
151 -10.1656 2.00000
152 -10.1165 2.00000
153 -10.0830 2.00000
154 -9.8974 2.00000
155 -9.8518 2.00000
156 -9.8330 2.00000
157 -9.7944 2.00000
158 -9.6740 2.00000
159 -9.6168 2.00000
160 -9.5084 2.00000
161 -9.4941 2.00000
162 -9.4226 2.00000
163 -9.3972 2.00000
164 -9.3552 2.00000
165 -9.3297 2.00000
166 -9.2186 2.00000
167 -9.2057 2.00000
168 -9.1828 2.00000
169 -9.1004 2.00000
170 -9.0132 2.00000
171 -8.9929 2.00000
172 -8.9417 2.00000
173 -8.9029 2.00000
174 -8.8571 2.00000
175 -8.8229 2.00000
176 -8.7533 2.00000
177 -8.7155 2.00000
178 -8.6696 2.00000
179 -8.6060 2.00000
180 -8.4690 2.00000
181 -8.4210 2.00000
182 -8.3474 2.00000
183 -8.2991 2.00000
184 -8.2402 2.00000
185 -8.2110 2.00000
186 -8.1879 2.00000
187 -8.1152 2.00000
188 -8.1015 2.00000
189 -8.0537 2.00000
190 -8.0017 2.00000
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194 -7.8024 2.00000
195 -7.7591 2.00000
196 -7.7205 2.00000
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198 -7.6502 2.00000
199 -7.6159 2.00000
200 -7.5899 2.00000
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216 -7.0697 2.00000
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238 -6.3300 2.00000
239 -6.2360 2.00000
240 -6.1997 2.00000
241 -6.1762 2.00000
242 -6.1445 2.00000
243 -6.1178 2.00000
244 -6.0916 2.00000
245 -6.0623 2.00000
246 -6.0496 2.00000
247 -6.0208 2.00000
248 -6.0125 2.00000
249 -5.9679 2.00000
250 -5.9224 2.00000
251 -5.8988 2.00000
252 -5.8673 2.00000
253 -5.8405 2.00000
254 -5.7978 2.00000
255 -5.7899 2.00000
256 -5.7705 2.00000
257 -5.7603 2.00000
258 -5.7469 2.00000
259 -5.7294 2.00000
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265 -5.6199 2.00000
266 -5.5976 2.00000
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274 -5.4635 2.00000
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276 -5.4463 2.00000
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279 -5.3972 2.00000
280 -5.3710 2.00000
281 -5.3626 2.00000
282 -5.3297 2.00000
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285 -5.2959 2.00000
286 -5.2828 2.00000
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290 -5.2339 2.00000
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292 -5.2052 2.00000
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295 -5.1705 2.00000
296 -5.1641 2.00000
297 -5.1598 2.00000
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300 -5.1050 2.00000
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392 -3.9733 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5091.95231 -8276.61966 -4977.73736 659.46337 -1750.10876 938.33109
Hartree 13098.98509 10479.52724 12506.73267 425.93219 -1750.26942 449.50839
E(xc) -4965.24745 -4966.71109 -4963.93998 1.45314 0.59814 1.39030
Local -22954.98552-17193.48626-22399.18528 -1051.50792 3553.06091 -1312.95098
n-local -579.10613 -581.64207 -544.90387 -12.37074 -3.91229 6.66262
augment 254.86901 256.37215 246.21683 0.63482 -2.26584 -5.06926
Kinetic 19034.74062 19101.30162 18896.68120 -20.22132 -37.16856 -104.98817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.0891500 -176.6505455 -231.5282574 3.3835368 9.9341735 -27.1160034
in kB -62.6055501 -55.8299360 -73.1738912 1.0693578 3.1396692 -8.5699409
external PRESSURE = -63.8697925 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
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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-----------------------------------------------------------------------------------------------
-.163E+02 0.182E+02 0.285E+02 0.504E-12 0.137E-11 -.155E-12 0.164E+02 -.182E+02 -.284E+02 -.658E-02 -.118E-01 -.701E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68351 1.48941 17.06806 0.008870 -0.012992 0.010441
4.51226 1.48219 6.59040 -0.000426 0.014576 -0.012615
16.87504 4.74856 0.68585 -0.007211 0.016825 -0.013740
5.33488 4.14227 5.05643 -0.013669 -0.005573 0.005762
1.69936 1.82194 9.00906 0.007205 -0.007291 0.008291
4.82070 1.80530 13.45450 0.008871 0.009814 -0.025612
1.63993 4.68670 10.60900 -0.000906 -0.010708 -0.000549
4.62698 4.63666 11.99464 0.002465 -0.003777 0.012482
0.30219 7.92030 17.00755 0.003310 -0.002194 0.000473
4.34628 7.16356 6.14825 0.006592 -0.011698 -0.002658
1.16369 10.28464 2.23103 0.001125 0.002138 -0.007100
4.20981 9.53159 3.76262 -0.015943 -0.011524 0.022536
1.47901 6.47595 7.93826 0.008440 -0.012920 0.001865
4.95555 6.87239 14.42320 0.014277 0.009056 -0.004735
5.08299 10.02598 13.85978 0.006844 0.010645 -0.014266
1.38232 13.31777 0.05273 0.000722 -0.001193 -0.008000
4.49152 13.84668 7.05322 0.000833 -0.007302 0.004303
1.69054 15.96203 2.19328 0.002582 -0.005938 -0.003910
4.13536 16.06493 4.65506 0.002427 0.012405 0.019329
1.47556 14.66771 7.97809 -0.010683 -0.008803 -0.004561
4.43434 13.08868 14.78674 -0.020881 0.004585 -0.021178
1.60932 16.26690 10.72272 -0.004888 0.011089 -0.006674
4.64792 15.94985 12.37565 0.000065 0.012699 0.017789
6.90799 2.11459 15.69297 0.015311 0.001334 0.025402
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6.49569 4.21631 7.20145 -0.001702 -0.000806 -0.005124
7.38531 3.26280 6.01757 -0.000320 -0.004808 -0.001919
7.49565 5.02466 5.98670 -0.001130 0.012664 -0.004922
3.58088 3.13794 15.10911 0.014144 0.002949 -0.009478
2.49306 2.03587 14.22329 0.008772 -0.003667 -0.001509
3.53797 1.40933 15.51961 0.007632 -0.009951 -0.003041
3.34892 7.08207 16.29533 0.002366 0.009316 -0.007400
2.51637 6.48323 14.82767 0.006304 0.007176 -0.003372
3.56739 5.40214 15.78200 0.006656 0.005586 -0.008996
5.16987 8.96183 16.18615 0.005430 0.002264 -0.006327
4.92504 10.71105 16.36572 0.000644 0.012162 -0.003404
3.63512 9.68582 15.68288 0.008192 0.003100 -0.000860
0.39471 16.29397 6.39604 -0.004191 -0.006181 0.005921
2.07385 16.73386 6.75093 0.013921 0.002099 0.014686
1.70445 15.37217 5.66624 0.002838 -0.008681 -0.006008
6.23678 7.45496 3.55467 -0.017307 -0.007123 -0.008840
7.08690 6.76982 4.94859 -0.001284 -0.008280 0.013866
7.98898 7.43781 3.58054 0.013961 -0.008820 -0.009114
6.97546 9.74170 16.14870 -0.022675 -0.002189 0.016173
7.77742 10.56096 14.78043 0.003109 0.016786 -0.011603
8.63877 10.25144 16.28044 0.006667 0.022148 0.003914
7.23995 14.87196 1.21138 0.001319 0.014995 0.011238
6.73057 16.57800 0.99486 -0.010004 0.007044 -0.001556
8.46087 16.19431 1.32245 0.003631 0.000749 0.003604
16.19047 16.00401 7.67878 0.020297 0.003784 -0.017927
15.68683 16.77815 9.16698 0.002064 0.012186 0.010769
14.52819 16.58180 7.83864 -0.011465 0.012985 -0.004707
12.24600 4.43408 2.49360 -0.008462 -0.006385 0.002191
13.64101 5.55437 2.38075 0.023328 -0.011490 0.000614
12.65462 5.19895 0.93809 0.000228 -0.008321 -0.016071
16.97393 15.80611 16.79263 -0.000816 0.005050 -0.008457
15.30461 15.18037 16.85123 -0.021246 -0.017549 -0.011244
15.75044 16.58844 0.64412 -0.000035 0.002747 0.004474
14.28072 2.05134 12.57716 0.000018 0.012800 -0.011899
13.45534 3.10550 13.74969 0.002088 0.006356 0.009104
12.50553 1.92676 12.82423 -0.009187 0.002631 -0.008306
0.93891 7.56889 4.64769 -0.005026 -0.005648 0.020915
1.39467 6.11307 3.73577 0.004545 -0.007323 -0.003889
16.94679 6.85581 3.48843 -0.006783 -0.011861 0.003167
14.58130 9.95748 4.13227 0.000099 0.011142 0.000454
15.37271 8.41876 4.53669 0.023460 0.007294 0.001710
14.62154 9.38830 5.81415 0.004284 0.011268 0.003977
11.36313 14.44264 10.25550 0.020034 0.013726 -0.007054
10.39784 12.98407 10.09664 0.006987 -0.009433 0.005145
10.44955 13.82586 11.64056 0.004079 -0.005044 0.003695
15.69878 13.98360 2.26739 0.000018 0.003004 -0.001658
16.04710 12.37602 2.93391 -0.004957 0.001828 0.007846
14.59727 12.61787 1.95274 -0.007295 0.002130 0.006676
13.41656 14.49301 12.71006 0.002067 0.002909 -0.014172
13.03207 16.20405 12.96568 0.001055 -0.001424 -0.007431
11.80025 15.10856 12.34355 0.012785 0.006835 -0.010450
3.47546 11.71690 6.29906 -0.013268 0.013781 -0.011466
5.24588 11.66457 6.11495 0.011591 0.019565 -0.011103
4.50612 11.52219 7.72771 0.001582 0.019064 0.013364
9.17619 8.10208 9.41953 0.004415 -0.007111 0.006579
8.09384 9.23097 8.57988 -0.005555 -0.003291 -0.016827
7.49554 8.26635 9.94847 -0.003886 -0.008990 0.007399
13.36023 16.52837 4.03623 0.005206 -0.009498 0.000936
14.23759 17.11119 2.61110 -0.005203 -0.004329 -0.006339
12.98441 0.90171 3.37890 -0.012479 0.001289 -0.005827
13.68427 3.97025 6.20335 0.007140 -0.005336 0.003356
13.68412 4.77517 4.63574 0.011810 -0.007187 -0.003147
12.90310 3.18533 4.80641 -0.003823 -0.009977 0.000664
15.82509 6.71791 7.02024 0.003820 0.011707 0.020148
11.00905 6.36845 8.15045 -0.007094 -0.000349 0.000379
0.67724 9.26475 8.94968 0.019508 0.004126 -0.012335
16.11915 11.92132 11.11218 -0.004210 0.001928 -0.011114
10.12595 9.23072 13.40884 0.005468 0.060307 0.012583
9.12932 6.46946 16.41646 -0.008674 0.006708 0.016742
15.02852 6.95728 0.63699 0.008067 -0.014518 -0.009548
10.67191 7.74736 15.43747 -0.011707 0.011211 -0.003971
12.04807 7.12085 14.47767 -0.000919 0.000204 0.010712
10.89374 5.98524 15.20863 -0.001750 -0.018784 0.010993
-----------------------------------------------------------------------------------
total drift: 0.070227 -0.040598 0.086109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8285339885 eV
energy without entropy= -2278.8520489572 energy(sigma->0) = -2278.83637231
d Force = 0.1523971E-03[-0.304E-04, 0.335E-03] d Energy = 0.1415241E-03 0.109E-04
d Force = 0.3655434E+01[ 0.365E+01, 0.366E+01] d Ewald = 0.3655434E+01 0.401E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1703061E-02 (-0.1055642E+00)
number of electron 1204.0000245 magnetization
augmentation part 54.0116206 magnetization
free energy = -0.227883024276E+04 energy without entropy= -0.227885391774E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2104638E-02 (-0.2637326E-02)
number of electron 1204.0000245 magnetization
augmentation part 54.0084599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
0.9451
free energy = -0.227883234739E+04 energy without entropy= -0.227885597210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2661941E-03 (-0.6762697E-04)
number of electron 1204.0000245 magnetization
augmentation part 54.0085724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
1.0208 1.8787
free energy = -0.227883208120E+04 energy without entropy= -0.227885572306E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8030744E-04 (-0.5571951E-04)
number of electron 1204.0000245 magnetization
augmentation part 54.0093056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.9962 0.9226 0.9226
free energy = -0.227883200089E+04 energy without entropy= -0.227885567649E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1074251E-05 (-0.1305225E-04)
number of electron 1204.0000245 magnetization
augmentation part 54.0090017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
2.2233 0.8275 1.0093 1.0093
free energy = -0.227883200197E+04 energy without entropy= -0.227885567647E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1415989E-05 (-0.3996702E-05)
number of electron 1204.0000245 magnetization
augmentation part 54.0090017 magnetization
free energy = -0.227883200055E+04 energy without entropy= -0.227885567794E+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 -89.5327 2 -90.0202 3 -90.3250 4 -88.7180 5 -89.6847
6 -88.9455 7 -90.0524 8 -89.3041 9 -89.2915 10 -88.8756
11 -89.1070 12 -88.8947 13 -89.4400 14 -88.7653 15 -88.6299
16 -89.9120 17 -89.9554 18 -90.1842 19 -91.0499 20 -89.6353
21 -88.6989 22 -89.5236 23 -89.0521 24 -88.2161 25 -90.1658
26 -89.0851 27 -89.3394 28 -90.1060 29 -89.1433 30 -89.2139
31 -87.6904 32 -89.1766 33 -89.3737 34 -89.1723 35 -90.0395
36 -88.8823 37 -88.5881 38 -89.3210 39 -88.0153 40 -90.7032
41 -91.4080 42 -90.9998 43 -90.1572 44 -89.0404 45 -89.9125
46 -89.2390 47 -90.1536 48 -88.5815 49 -90.5348 50 -89.1860
51 -88.9213 52 -89.3422 53 -88.5848 54 -89.4011 55 -89.4948
56 -89.3001 57 -89.2722 58 -89.0145 59 -89.0810 60 -89.4273
61 -89.5057 62 -89.5176 63 -89.7570 64 -89.8227 65 -88.0940
66 -90.4517 67 -90.2347 68 -89.3372 69 -89.8525 70 -54.0750
71 -54.2866 72 -52.8820 73 -53.4523 74 -52.8848 75 -53.3546
76 -53.1101 77 -53.1030 78 -54.7797 79 -52.7582 80 -53.0031
81 -53.3957 82 -53.2713 83 -52.9423 84 -52.8711 85 -53.1204
86 -53.2401 87 -52.2719 88 -52.5065 89 -53.6967 90 -53.1125
91 -52.8321 92 -53.4144 93 -51.9147 94 -53.4125 95 -54.2354
96 -52.8871 97 -53.4450 98 -53.1411 99 -53.4028 100 -53.2982
101 -54.4117 102 -53.1822 103 -53.1256 104 -53.1691 105 -53.4040
106 -53.3717 107 -52.5955 108 -52.8974 109 -52.7403 110 -52.5581
111 -53.1586 112 -52.4419 113 -51.6367 114 -54.5738 115 -52.8634
116 -53.7804 117 -53.1961 118 -52.6698 119 -53.3732 120 -52.9016
121 -52.8095 122 -53.1778 123 -52.6822 124 -53.1542 125 -52.6581
126 -53.6269 127 -53.4088 128 -54.0952 129 -75.3355 130 -75.0674
131 -75.3279 132 -75.4585 133 -75.0996 134 -75.4033 135 -74.9365
136 -75.2570 137 -75.7268 138 -76.5282 139 -75.2040 140 -74.9523
141 -75.5829 142 -75.5823 143 -74.6441 144 -75.7057 145 -76.0021
146 -75.6756 147 -76.0017 148 -77.3115 149 -76.1032 150 -75.5696
151 -75.5586 152 -75.3581 153 -75.1572 154 -75.2373 155 -75.5665
156 -75.5628 157 -75.3095 158 -75.6548 159 -75.5965 160 -75.4626
161 -74.3913 162 -75.1929 163 -71.5534 164 -74.4368 165 -75.0168
166 -75.0088 167 -75.3510 168 -74.8560 169 -75.4198 170 -75.0293
171 -75.2710 172 -74.9233 173 -75.2954 174 -74.9585 175 -75.1747
176 -75.1608 177 -74.6976 178 -73.5123 179 -76.0827 180 -76.0309
181 -76.1268 182 -77.2906 183 -75.6691 184 -75.5630 185 -75.2228
186 -75.4312 187 -75.1168 188 -75.4105 189 -74.2194 190 -75.8605
191 -76.5283 192 -75.7476 193 -74.9123 194 -75.5236 195 -75.0516
196 -75.4253 197 -75.4985 198 -75.4415 199 -75.5339 200 -75.3923
201 -75.2919 202 -75.1430 203 -75.4984 204 -75.4290 205 -75.4621
206 -75.3879 207 -75.1978 208 -75.6533 209 -75.6176 210 -75.4059
211 -75.4493 212 -75.5390 213 -75.3935 214 -75.3534 215 -75.5501
216 -75.1943 217 -36.7888 218 -35.8466 219 -35.1790 220 -37.0078
221 -35.7907 222 -37.0983 223 -35.1802 224 -35.0775 225 -35.4849
226 -34.9467 227 -34.0274 228 -35.3124 229 -37.6324 230 -35.2587
231 -35.4585 232 -35.4349 233 -36.6766 234 -36.6615 235 -35.6322
236 -36.0351 237 -35.4361 238 -37.6773 239 -38.0035 240 -36.9523
241 -37.1993 242 -36.7434 243 -37.1050 244 -37.0479 245 -37.0544
246 -36.5955 247 -36.8333 248 -37.2460 249 -37.1073 250 -36.5885
251 -36.9161 252 -36.9363 253 -37.1115 254 -36.2109 255 -36.1659
256 -36.8776 257 -37.0260 258 -36.4810 259 -37.1625 260 -36.1083
261 -37.3651 262 -38.1066 263 -36.8893 264 -37.2569 265 -37.0049
266 -37.1314 267 -37.1826 268 -37.0376 269 -36.8669 270 -37.2445
271 -37.3232 272 -36.9738 273 -37.7527 274 -37.9608 275 -36.9963
276 -37.2071 277 -36.8490 278 -37.2477 279 -36.9741 280 -37.0800
281 -36.5193 282 -36.6439 283 -37.2716 284 -37.1010 285 -36.7620
286 -36.8351 287 -36.8455 288 -37.1312 289 -36.1877 290 -36.6436
291 -36.8951 292 -37.0200 293 -36.3870 294 -37.0902 295 -36.1334
296 -37.4285 297 -38.2493 298 -36.9249 299 -37.1341 300 -36.9444
301 -37.1382 302 -37.3017 303 -37.0408 304 -37.0232 305 -37.1982
306 -37.4287 307 -37.1795 308 -36.5922 309 -36.5768 310 -36.6901
311 -36.8020 312 -36.7399 313 -36.8219 314 -36.6134 315 -36.6265
316 -36.6770 317 -36.3457 318 -36.2169 319 -36.5267 320 -37.0814
321 -36.9905 322 -37.1641 323 -36.3583 324 -36.4638 325 -36.4339
326 -35.5779 327 -35.5684 328 -35.5571 329 -37.7462 330 -38.1048
331 -38.0661 332 -36.8776 333 -36.7341 334 -36.8498 335 -37.5971
336 -37.4735 337 -37.2163 338 -37.1424 339 -37.1443 340 -37.3087
341 -36.5140 342 -36.5965 343 -36.4718 344 -37.1849 345 -37.2323
346 -37.2601 347 -36.6784 348 -36.7065 349 -36.6555 350 -36.7081
351 -36.6171 352 -36.5641 353 -37.0278 354 -36.9695 355 -36.9390
356 -36.5656 357 -36.6592 358 -36.5154 359 -36.8683 360 -36.8861
361 -37.0287 362 -36.4525 363 -36.5486 364 -36.5230 365 -37.4184
366 -37.6160 367 -37.5534 368 -37.1550 369 -37.2297 370 -37.3391
371 -39.2222 372 -36.7220 373 -37.0346 374 -39.7672 375 -39.6105
376 -38.9752 377 -39.7589 378 -36.3686 379 -36.5188 380 -36.2316
E-fermi : 0.7663 XC(G=0): -7.1788 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6795 2.00000
2 -21.2382 2.00000
3 -20.6778 2.00000
4 -20.5370 2.00000
5 -20.5193 2.00000
6 -20.4142 2.00000
7 -20.3643 2.00000
8 -20.2714 2.00000
9 -20.2594 2.00000
10 -20.2272 2.00000
11 -20.2066 2.00000
12 -20.1825 2.00000
13 -20.1650 2.00000
14 -20.1238 2.00000
15 -20.1172 2.00000
16 -20.0924 2.00000
17 -20.0389 2.00000
18 -19.9404 2.00000
19 -19.8933 2.00000
20 -19.8468 2.00000
21 -19.8223 2.00000
22 -19.7914 2.00000
23 -19.7550 2.00000
24 -19.7379 2.00000
25 -19.7141 2.00000
26 -19.6874 2.00000
27 -19.6818 2.00000
28 -19.6490 2.00000
29 -19.6433 2.00000
30 -19.6276 2.00000
31 -19.6017 2.00000
32 -19.5825 2.00000
33 -19.5384 2.00000
34 -19.5102 2.00000
35 -19.4868 2.00000
36 -19.4644 2.00000
37 -19.4405 2.00000
38 -19.4200 2.00000
39 -19.3674 2.00000
40 -19.3457 2.00000
41 -19.3276 2.00000
42 -19.3230 2.00000
43 -19.2990 2.00000
44 -19.2905 2.00000
45 -19.2531 2.00000
46 -19.2461 2.00000
47 -19.2214 2.00000
48 -19.2089 2.00000
49 -19.1983 2.00000
50 -19.1644 2.00000
51 -19.1611 2.00000
52 -19.1467 2.00000
53 -19.1259 2.00000
54 -19.1039 2.00000
55 -19.0893 2.00000
56 -19.0695 2.00000
57 -19.0563 2.00000
58 -19.0396 2.00000
59 -19.0292 2.00000
60 -19.0046 2.00000
61 -18.9872 2.00000
62 -18.9678 2.00000
63 -18.9624 2.00000
64 -18.9532 2.00000
65 -18.9280 2.00000
66 -18.8868 2.00000
67 -18.8824 2.00000
68 -18.8739 2.00000
69 -18.8713 2.00000
70 -18.8150 2.00000
71 -18.8020 2.00000
72 -18.7997 2.00000
73 -18.7879 2.00000
74 -18.7521 2.00000
75 -18.7234 2.00000
76 -18.6871 2.00000
77 -18.6601 2.00000
78 -18.6558 2.00000
79 -18.6356 2.00000
80 -18.5987 2.00000
81 -18.4995 2.00000
82 -18.3706 2.00000
83 -18.3441 2.00000
84 -18.2985 2.00000
85 -18.0903 2.00000
86 -17.9703 2.00000
87 -17.1598 2.00000
88 -15.1810 2.00000
89 -13.6400 2.00000
90 -13.5890 2.00000
91 -13.2423 2.00000
92 -13.0669 2.00000
93 -12.9742 2.00000
94 -12.8660 2.00000
95 -12.7928 2.00000
96 -12.7626 2.00000
97 -12.7541 2.00000
98 -12.6935 2.00000
99 -12.6448 2.00000
100 -12.5772 2.00000
101 -12.5458 2.00000
102 -12.5069 2.00000
103 -12.4844 2.00000
104 -12.4434 2.00000
105 -12.4252 2.00000
106 -12.3925 2.00000
107 -12.3622 2.00000
108 -12.3340 2.00000
109 -12.3098 2.00000
110 -12.2914 2.00000
111 -12.2537 2.00000
112 -12.2427 2.00000
113 -12.2186 2.00000
114 -12.1701 2.00000
115 -12.1595 2.00000
116 -12.1270 2.00000
117 -12.1255 2.00000
118 -12.0878 2.00000
119 -12.0726 2.00000
120 -12.0198 2.00000
121 -12.0054 2.00000
122 -11.9674 2.00000
123 -11.9425 2.00000
124 -11.9361 2.00000
125 -11.9085 2.00000
126 -11.8920 2.00000
127 -11.8652 2.00000
128 -11.8545 2.00000
129 -11.8497 2.00000
130 -11.7934 2.00000
131 -11.7763 2.00000
132 -11.7532 2.00000
133 -11.7360 2.00000
134 -11.7021 2.00000
135 -11.6450 2.00000
136 -11.6291 2.00000
137 -11.6184 2.00000
138 -11.6040 2.00000
139 -11.5458 2.00000
140 -11.5388 2.00000
141 -11.4819 2.00000
142 -11.4303 2.00000
143 -11.4144 2.00000
144 -11.3428 2.00000
145 -11.1913 2.00000
146 -11.0711 2.00000
147 -11.0690 2.00000
148 -10.6531 2.00000
149 -10.5146 2.00000
150 -10.4102 2.00000
151 -10.1667 2.00000
152 -10.1175 2.00000
153 -10.0851 2.00000
154 -9.8995 2.00000
155 -9.8526 2.00000
156 -9.8341 2.00000
157 -9.7943 2.00000
158 -9.6744 2.00000
159 -9.6186 2.00000
160 -9.5098 2.00000
161 -9.4940 2.00000
162 -9.4231 2.00000
163 -9.3986 2.00000
164 -9.3553 2.00000
165 -9.3316 2.00000
166 -9.2200 2.00000
167 -9.2071 2.00000
168 -9.1844 2.00000
169 -9.1011 2.00000
170 -9.0149 2.00000
171 -8.9935 2.00000
172 -8.9433 2.00000
173 -8.9036 2.00000
174 -8.8585 2.00000
175 -8.8241 2.00000
176 -8.7545 2.00000
177 -8.7167 2.00000
178 -8.6714 2.00000
179 -8.6065 2.00000
180 -8.4709 2.00000
181 -8.4218 2.00000
182 -8.3480 2.00000
183 -8.2986 2.00000
184 -8.2400 2.00000
185 -8.2119 2.00000
186 -8.1884 2.00000
187 -8.1156 2.00000
188 -8.1017 2.00000
189 -8.0538 2.00000
190 -8.0026 2.00000
191 -7.9833 2.00000
192 -7.9341 2.00000
193 -7.8630 2.00000
194 -7.8036 2.00000
195 -7.7595 2.00000
196 -7.7215 2.00000
197 -7.6864 2.00000
198 -7.6500 2.00000
199 -7.6167 2.00000
200 -7.5897 2.00000
201 -7.5595 2.00000
202 -7.5377 2.00000
203 -7.5007 2.00000
204 -7.4552 2.00000
205 -7.4287 2.00000
206 -7.3568 2.00000
207 -7.3536 2.00000
208 -7.3077 2.00000
209 -7.2832 2.00000
210 -7.2661 2.00000
211 -7.2250 2.00000
212 -7.2040 2.00000
213 -7.1587 2.00000
214 -7.1450 2.00000
215 -7.1026 2.00000
216 -7.0714 2.00000
217 -7.0422 2.00000
218 -7.0090 2.00000
219 -6.9853 2.00000
220 -6.9410 2.00000
221 -6.9082 2.00000
222 -6.8319 2.00000
223 -6.8046 2.00000
224 -6.7696 2.00000
225 -6.7298 2.00000
226 -6.7132 2.00000
227 -6.7047 2.00000
228 -6.6885 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5082.96947 -8273.26680 -4972.90085 659.79783 -1753.44151 937.97738
Hartree 13108.15604 10481.83966 12511.85079 426.80736 -1754.70705 449.07926
E(xc) -4965.50347 -4967.01634 -4964.19757 1.45882 0.59303 1.39058
Local -22973.25315-17198.94132-22409.16367 -1052.74140 3561.07165 -1312.12191
n-local -579.12982 -581.68028 -544.93089 -12.46905 -3.80764 6.66346
augment 254.86833 256.38371 246.21371 0.63641 -2.26972 -5.07420
Kinetic 19035.30265 19104.37762 18897.23839 -20.24266 -37.20992 -105.09973
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.9213720 -173.6962151 -231.2825644 3.2473017 10.2288396 -27.1851535
in kB -62.5525243 -54.8962278 -73.0962406 1.0263011 3.2327976 -8.5917956
external PRESSURE = -63.5149976 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
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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0.366E+01 -.536E+02 0.141E+02 -.387E+01 0.585E+02 -.164E+02 0.198E+00 -.485E+01 0.232E+01 -.243E-03 0.192E-03 0.130E-03
0.298E+02 -.140E+02 -.450E+02 -.329E+02 0.141E+02 0.494E+02 0.313E+01 -.139E+00 -.440E+01 -.240E-03 -.313E-03 0.640E-03
-.161E+02 0.203E+02 -.436E+02 0.166E+02 -.232E+02 0.482E+02 -.511E+00 0.289E+01 -.461E+01 -.230E-03 0.280E-04 0.131E-03
-.528E+02 0.282E+01 0.960E+01 0.575E+02 -.288E+01 -.120E+02 -.478E+01 0.520E-01 0.242E+01 -.189E-03 0.218E-03 0.156E-03
0.880E+01 -.456E+02 -.188E+02 -.102E+02 0.507E+02 0.202E+02 0.139E+01 -.501E+01 -.136E+01 -.183E-03 0.313E-03 0.788E-04
0.108E+02 -.224E+02 -.430E+02 -.112E+02 0.233E+02 0.484E+02 0.396E+00 -.954E+00 -.541E+01 -.455E-04 0.518E-05 -.285E-03
0.101E+02 -.533E+02 0.198E+02 -.105E+02 0.583E+02 -.221E+02 0.404E+00 -.491E+01 0.233E+01 -.764E-04 -.787E-04 -.101E-03
0.345E+02 0.183E+02 0.169E+02 -.387E+02 -.213E+02 -.184E+02 0.425E+01 0.291E+01 0.151E+01 -.109E-03 0.145E-03 -.110E-03
0.230E+02 -.581E+02 -.644E+02 -.215E+02 0.626E+02 0.707E+02 -.149E+01 -.449E+01 -.635E+01 0.289E-03 0.400E-03 0.466E-03
0.793E+01 0.237E+02 -.408E+02 -.117E+02 -.271E+02 0.432E+02 0.378E+01 0.333E+01 -.239E+01 -.329E-03 -.122E-03 0.219E-03
-.337E+02 -.598E+02 -.102E+02 0.371E+02 0.641E+02 0.906E+01 -.341E+01 -.429E+01 0.114E+01 0.281E-03 0.207E-03 -.364E-04
-.223E+02 -.258E+01 0.909E+02 0.211E+02 0.524E+01 -.987E+02 0.116E+01 -.267E+01 0.775E+01 0.111E-03 -.421E-03 -.239E-03
0.206E+01 0.103E+03 0.407E+02 -.220E+01 -.110E+03 -.440E+02 0.142E+00 0.761E+01 0.334E+01 -.124E-03 -.124E-02 -.540E-04
-.290E+02 0.488E+02 0.640E+02 0.316E+02 -.529E+02 -.707E+02 -.257E+01 0.411E+01 0.670E+01 0.134E-03 -.411E-03 -.999E-03
-.573E+02 0.483E+02 0.107E+02 0.634E+02 -.527E+02 -.133E+02 -.618E+01 0.443E+01 0.259E+01 -.144E-03 -.180E-03 -.457E-03
0.373E+02 -.318E+02 0.126E+02 -.412E+02 0.359E+02 -.122E+02 0.389E+01 -.414E+01 -.375E+00 -.363E-03 -.448E-03 -.610E-03
-.205E+02 -.282E+01 0.603E+02 0.236E+02 0.370E+01 -.647E+02 -.309E+01 -.884E+00 0.448E+01 -.337E-03 -.901E-04 -.265E-03
0.188E+02 0.430E+02 0.102E+02 -.216E+02 -.480E+02 -.112E+02 0.282E+01 0.498E+01 0.103E+01 -.686E-03 -.126E-03 -.527E-03
-----------------------------------------------------------------------------------------------
-.169E+02 0.185E+02 0.296E+02 0.512E-12 0.625E-12 -.426E-13 0.170E+02 -.185E+02 -.295E+02 -.136E-02 -.368E-01 -.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68352 1.48898 17.06836 -0.001315 -0.002278 0.011540
4.51245 1.48309 6.59068 0.002624 -0.008146 -0.010028
16.87469 4.74905 0.68548 0.002036 -0.023061 0.008647
5.33427 4.14261 5.05667 0.014872 -0.014931 0.015282
1.69980 1.82150 9.00885 -0.004660 0.004579 0.012561
4.82104 1.80556 13.45399 -0.017479 -0.003067 0.003152
1.64002 4.68596 10.60904 -0.000211 -0.024374 -0.011117
4.62698 4.63630 11.99444 0.003384 0.012767 0.010907
0.30245 7.91993 17.00767 -0.006528 -0.005374 0.011105
4.34658 7.16270 6.14846 0.005671 -0.003366 -0.003706
1.16357 10.28491 2.23108 0.004803 0.002923 -0.018926
4.20944 9.53039 3.76292 0.018740 -0.014722 0.006325
1.47952 6.47555 7.93824 -0.002752 -0.012694 0.008540
4.95631 6.87301 14.42332 -0.016457 -0.011321 -0.006862
5.08328 10.02644 13.85914 0.003193 -0.006137 0.007920
1.38220 13.31768 0.05259 -0.004955 0.000354 -0.000624
4.49154 13.84714 7.05354 -0.007249 0.014834 -0.007656
1.69077 15.96176 2.19311 -0.000249 0.001210 0.004362
4.13565 16.06573 4.65564 -0.003296 0.017936 -0.012374
1.47558 14.66726 7.97767 -0.013048 0.021931 0.000713
4.43450 13.08864 14.78636 -0.025007 0.005352 -0.020358
1.60914 16.26769 10.72235 -0.009856 0.005143 0.001152
4.64815 15.95065 12.37601 -0.012744 -0.001861 0.007076
6.90828 2.11474 15.69261 0.005805 -0.000767 0.011115
9.98125 1.60286 6.53832 0.008928 0.003337 -0.002667
7.06040 5.26097 2.94719 -0.007577 0.012913 0.000746
9.74469 4.08145 4.28386 -0.004437 -0.005746 0.013574
7.27123 1.46335 8.43505 0.010251 -0.014544 -0.000270
9.88153 2.04516 14.61777 0.011218 0.019130 -0.047982
7.52155 4.35617 9.99180 0.039920 -0.025906 0.030622
9.80604 4.39115 12.43718 0.068559 -0.110470 -0.088775
7.22299 7.03644 0.33152 0.001861 0.005445 0.022125
9.98340 7.38357 5.65702 -0.004264 0.016354 0.006910
6.98639 9.93089 2.01607 0.015685 -0.034571 0.001445
9.74090 10.21389 3.88689 -0.006210 -0.006535 0.011829
7.65001 6.88590 7.90183 -0.007971 -0.007867 0.023541
7.63940 11.23175 11.31839 -0.008650 -0.007398 -0.021175
10.27099 11.43223 12.86485 0.001396 0.029527 -0.009129
7.18703 12.24884 16.60536 0.011446 0.019276 -0.006527
10.24598 13.31635 6.58799 -0.000099 0.007046 -0.004787
7.11930 16.04543 3.33648 0.000808 -0.000564 -0.038711
9.99328 16.06466 4.70260 0.006444 -0.005960 -0.002947
7.47157 13.71453 8.62033 0.005692 0.012284 0.013690
10.22802 13.85526 14.77185 0.001024 0.021344 0.000877
7.35919 16.22316 10.60302 -0.015002 0.001961 -0.019474
9.58733 16.58288 13.01810 0.009704 -0.007574 0.002229
12.34021 1.15651 16.71995 0.012126 -0.010131 -0.001051
15.96940 1.32010 7.53110 -0.020632 -0.001298 0.006230
14.06797 3.26735 1.48944 -0.003877 -0.000850 0.003033
15.38701 3.00855 4.65820 -0.008470 0.002460 0.006762
12.91579 1.80474 8.96560 0.000092 -0.001096 0.004217
15.46015 0.14752 15.57607 0.002224 -0.001244 0.008738
13.02845 3.88171 11.43446 -0.018548 -0.009804 -0.006174
15.90148 5.04207 12.26656 -0.005210 -0.006709 0.007812
13.26451 8.06630 16.96622 -0.001517 0.026566 0.011619
16.99669 5.54415 5.58029 0.014437 0.012627 -0.000026
12.13553 10.60714 1.53676 0.002600 -0.002653 -0.002112
16.79781 10.36486 5.16538 -0.003807 0.001273 -0.007888
15.29408 8.21006 14.39305 0.013869 0.001497 -0.009355
12.36349 12.20600 11.09995 -0.007378 0.006400 -0.026597
14.92856 11.32388 12.94303 0.015941 0.004383 0.033275
12.62847 13.63886 16.83073 0.006677 -0.010281 0.006877
16.03861 13.14082 6.79880 -0.011229 0.007884 -0.003275
11.95415 16.33988 2.01611 0.021815 0.010383 -0.007054
14.36011 13.48513 4.31073 -0.008366 -0.009018 -0.009971
13.17876 13.32683 8.49010 -0.001447 0.018820 0.017748
15.66267 13.34869 15.27508 -0.000523 0.006618 -0.002369
13.64149 15.85133 10.67808 -0.001974 -0.006863 0.008311
16.18691 16.02690 12.73736 -0.002264 -0.007251 0.015324
1.37097 0.56772 1.55195 0.005132 -0.012876 0.000813
0.90172 3.43169 0.01736 -0.002640 -0.011559 -0.002752
4.03966 5.45676 5.37952 -0.013041 0.000757 -0.007300
3.22487 2.15307 7.87312 0.014522 -0.013881 0.003938
5.82272 5.04049 10.58603 -0.018008 -0.044441 -0.014797
17.05250 9.15992 1.25725 0.002498 -0.005784 0.003411
2.78244 9.26317 2.50022 0.010291 0.030505 -0.017368
2.83127 7.59890 7.26726 0.007556 -0.014054 0.003595
17.14728 8.42779 9.18005 -0.005405 -0.003944 0.008324
3.99838 11.61449 13.55965 -0.005190 0.004300 -0.009053
6.45158 10.17530 12.44500 -0.012330 0.009733 -0.015715
16.95139 8.54374 15.28256 0.007854 -0.038354 -0.007406
1.45181 12.08897 1.55412 0.007097 -0.001324 -0.005940
4.82093 14.88373 13.99957 0.007497 -0.009075 0.002085
3.14748 15.41914 11.36918 0.015827 0.031724 -0.008573
3.04897 13.04608 16.24684 0.013269 0.023852 0.011476
10.48594 5.79064 4.72193 0.002293 -0.006129 -0.000016
11.52954 4.97535 11.72978 -0.009330 -0.028979 -0.005826
8.57119 2.92909 15.59462 0.006797 -0.018176 0.004543
10.16013 11.51900 5.56807 0.007787 0.018431 0.001638
5.82401 7.31015 7.39997 -0.013581 -0.029215 0.011111
6.50820 6.78392 15.63897 0.009652 0.022449 -0.001354
6.90319 12.32912 9.86655 -0.006082 0.016143 0.003256
8.82341 12.94667 15.54817 -0.053500 -0.008364 -0.004215
15.85284 1.45256 5.61744 0.014247 0.016350 -0.009403
15.29531 2.55966 2.74055 0.014476 0.044716 -0.001015
14.67573 2.32915 8.42667 0.017164 -0.028502 0.016470
11.65866 2.02351 7.42399 0.019384 -0.036400 -0.014491
12.71862 0.12862 9.91202 -0.002014 0.005047 0.001652
15.40824 6.37092 13.67254 -0.006512 0.009593 -0.009450
13.58574 0.37358 15.54996 0.005277 0.025306 -0.000924
11.76640 7.02758 7.69211 0.002409 -0.009786 -0.000424
14.69084 9.45037 13.06592 -0.010140 0.008138 -0.002332
11.79726 11.99614 0.26549 -0.005106 0.001848 0.000590
15.59882 14.33849 5.45494 0.022307 -0.008921 -0.005226
12.64558 14.72192 1.28144 0.011145 0.006473 -0.005650
16.40385 14.45771 13.83290 0.004496 0.008278 0.001881
6.81290 4.18668 6.15385 -0.015630 0.009492 0.011750
3.48365 2.12551 14.69027 -0.009172 -0.018652 -0.016464
3.44336 6.43489 15.41678 -0.014719 0.022526 -0.010666
4.73020 9.85213 15.72293 -0.025577 0.002394 -0.006658
1.39237 15.89269 6.58387 -0.002981 -0.000913 -0.014555
7.10004 6.85644 3.86120 -0.001000 0.015347 0.018437
7.65870 10.54129 15.87024 0.007294 -0.018549 -0.012732
7.42079 15.92874 1.55209 0.009342 -0.005042 -0.015761
15.57731 16.81382 8.07289 -0.011485 -0.010887 0.008571
13.08210 4.76881 1.85669 -0.021549 0.002833 -0.003996
15.91403 16.08283 16.82707 0.009503 -0.010200 0.011303
13.35715 2.61739 12.76842 0.005578 -0.010016 0.019639
0.56099 6.61946 4.24158 -0.008691 -0.016873 -0.015645
15.20364 9.44878 4.88264 -0.014806 0.028415 0.015416
11.06042 13.53847 10.78351 -0.010008 0.010237 -0.004226
15.23990 13.08606 2.70676 -0.007673 -0.010345 -0.006002
12.85621 15.34520 12.29823 -0.002080 0.004866 -0.002312
4.42639 12.02558 6.74975 -0.002745 -0.014229 -0.017451
8.14566 8.24411 9.06329 0.002443 -0.018667 0.022881
13.25968 17.10719 3.10883 0.023561 -0.023199 -0.004291
13.76212 3.79367 5.12496 -0.012711 -0.017123 0.023241
11.41476 6.94020 15.36261 0.019233 0.007420 0.010476
4.67605 2.64050 5.41934 -0.004032 0.012053 -0.001653
5.78747 4.30101 3.45120 -0.013201 -0.007786 -0.004535
0.36293 1.70964 8.05129 0.009264 0.008887 0.000190
1.81655 0.52262 10.02771 0.000530 0.016632 0.004775
4.78063 3.03506 12.36206 0.005976 -0.015667 0.001971
1.53715 3.15985 9.99042 0.004769 -0.022477 -0.008298
4.98523 5.64804 13.25578 0.001207 0.014797 -0.002695
2.99392 4.82830 11.55029 -0.004090 -0.000644 -0.006979
16.33627 1.39385 16.31386 0.000457 0.015985 -0.004241
16.82835 6.29439 0.10413 -0.002402 0.016682 -0.006035
4.32930 8.30817 4.90570 -0.000668 -0.007682 -0.010624
5.63882 9.73586 2.97711 -0.030228 -0.021289 0.023956
0.96443 5.38791 6.79852 -0.007012 -0.025495 -0.026200
1.87390 5.71279 9.33309 0.007023 -0.000068 0.001103
4.80207 8.33138 13.59587 0.005956 0.016653 -0.018699
0.10154 7.38856 8.20013 -0.001303 -0.008370 0.009348
4.29492 14.74038 5.62306 0.005241 0.000611 0.017133
1.66221 14.82270 0.95788 0.001602 -0.010356 -0.001767
4.09788 0.14112 5.64651 0.005028 0.017132 0.005318
5.63424 16.14056 3.85369 -0.025844 -0.001589 0.013607
3.02267 15.99061 3.38693 0.004530 0.005005 0.003703
3.09791 14.16674 7.95518 0.017486 -0.007409 0.007094
0.24863 13.54780 7.69402 -0.002432 -0.012192 0.008034
1.13421 15.26628 9.47254 0.001591 -0.003855 -0.008210
4.58799 0.32628 12.77372 0.003748 0.018797 0.000809
5.93799 15.80980 11.31297 0.011509 0.012547 -0.005789
17.02575 13.23076 16.34730 0.004431 0.004010 0.004593
9.67429 2.89879 5.50204 -0.005349 0.000572 -0.000580
8.39739 4.32033 3.34532 0.006246 -0.005477 0.001508
8.64797 1.35435 7.49264 0.000953 0.002684 -0.006838
5.94377 1.24558 7.42921 -0.006820 0.005265 -0.001215
7.25622 0.30574 9.60926 0.007050 0.005527 0.001786
10.18965 2.88101 13.23183 -0.000384 -0.025432 0.021541
7.22799 2.91547 9.17940 0.003859 0.025050 0.009465
9.18793 5.40406 13.46277 -0.057438 0.084407 0.094073
8.75240 4.12928 11.05891 -0.030199 0.007119 -0.034110
6.28622 1.80568 14.19284 0.013237 0.000098 -0.015168
6.88030 5.71713 1.35266 -0.007405 0.000154 -0.009835
9.84932 8.73591 4.68246 -0.001863 -0.002671 -0.006807
7.03720 8.46512 1.17108 -0.003151 0.001086 -0.004637
10.92121 10.38786 2.69430 0.005214 -0.005729 -0.008563
8.28928 10.14500 3.09433 0.008705 -0.010655 0.004549
8.66746 7.01424 6.58619 0.006234 -0.003034 -0.014914
7.87740 5.46968 8.76738 -0.004658 -0.018767 -0.004563
10.14117 10.10956 13.82741 0.005667 0.030816 0.024260
10.86645 12.68956 13.72871 0.006194 -0.003635 -0.030431
11.34567 11.02103 11.66055 -0.014137 -0.023799 0.010427
8.82139 11.92909 12.25529 0.007601 0.016672 0.015071
8.85309 6.96188 0.05976 -0.007255 0.009302 0.006636
6.87719 11.24241 1.08847 -0.009616 0.013915 -0.022322
10.28470 14.69273 5.57471 -0.000106 0.001528 0.006476
10.20039 0.20767 5.57510 -0.004615 0.005924 0.001333
10.70122 16.11032 3.18923 -0.012816 -0.001359 0.014593
8.32022 16.00973 4.36789 0.031500 0.000415 0.023533
8.84026 13.44476 7.58906 0.002044 0.006959 0.000232
6.02784 14.09402 7.74582 -0.000845 0.004241 0.000972
9.79770 15.17103 13.84323 -0.004164 -0.001854 0.009815
7.82920 15.00417 9.58458 -0.004753 0.011003 0.003142
9.36708 0.53011 14.14305 -0.006280 -0.012967 0.004091
8.42162 16.44894 11.84438 0.002199 -0.001326 0.005059
5.80741 12.72124 15.63425 0.020573 -0.006604 0.012078
11.65530 0.18633 0.75756 -0.006895 -0.007831 0.001879
13.23471 2.29499 0.49411 -0.000569 -0.002182 0.002205
16.61477 4.10532 4.87684 0.004144 -0.025946 -0.006577
12.64373 3.05058 10.03861 0.002878 -0.008225 0.002121
0.21349 5.12928 11.38800 -0.008681 0.000114 0.001349
14.52996 4.74909 11.34602 0.017751 0.012804 -0.010129
11.18722 1.80680 15.72885 0.003650 -0.004368 0.005628
14.28545 7.49389 0.97784 0.032080 -0.011604 -0.005174
12.46990 9.30744 0.54372 0.005744 0.001413 -0.012947
16.44604 11.74035 6.02715 0.009710 -0.001092 0.003015
0.42350 10.61191 3.71503 -0.007189 0.006528 0.008367
15.61498 6.16246 6.23499 -0.014437 0.020867 0.027457
11.22790 7.83385 6.64654 0.002006 0.002226 0.001929
15.29068 11.95144 14.44387 -0.005996 -0.007187 -0.002419
16.28176 11.61111 12.01842 0.004058 0.000109 -0.020958
13.67141 12.10246 12.14923 0.009443 0.007109 0.008415
14.13194 8.39462 15.60007 -0.009324 0.000528 0.008201
12.21118 6.87655 16.55892 -0.041841 -0.012925 -0.030676
14.59413 13.00915 7.66255 0.010186 0.009069 -0.002720
11.74832 13.40716 7.50154 -0.006477 0.009220 -0.013146
12.97863 12.06097 9.54998 0.011515 -0.001751 0.011334
13.53183 14.68158 9.42630 0.001797 0.005799 -0.022085
15.89162 17.16169 13.95648 -0.003540 0.008344 -0.003618
0.49148 16.31856 11.96100 0.004528 -0.004878 -0.008679
15.16888 16.08385 11.40000 -0.005612 -0.005040 -0.011648
14.21486 13.58637 16.15544 -0.010567 0.002958 0.007861
11.56701 14.24992 15.70847 -0.007264 0.000437 -0.002180
16.92882 4.82724 2.16463 0.000217 -0.001804 0.007050
1.64731 0.98660 16.06889 0.014436 0.015425 -0.006189
3.94409 10.78464 4.49741 0.004170 -0.007294 0.023071
0.22205 8.04458 10.18864 0.001715 -0.003290 -0.008066
1.75778 7.66929 17.04555 0.016087 -0.006532 0.003408
16.11502 8.80605 9.16545 0.009887 -0.008921 -0.000663
6.99671 0.81822 16.44249 0.001816 -0.013163 0.005433
5.94530 2.97991 16.44973 -0.003116 0.003722 -0.002047
10.72264 3.44990 3.34728 0.009012 0.012317 -0.006834
8.36003 10.16756 10.58059 -0.006819 0.004248 -0.013771
7.05650 13.41589 0.42162 0.000344 -0.013237 0.017585
10.79978 16.94291 12.26943 0.016902 -0.011000 -0.011466
15.38518 4.15125 0.47085 -0.007019 0.001765 -0.002529
16.12618 3.83403 13.11392 0.002566 0.010886 0.013190
0.60939 9.60650 6.01701 0.008564 0.016020 0.009903
13.34930 10.81499 2.36782 0.008763 0.001512 0.005204
12.16068 7.69391 8.47394 -0.004837 0.006859 -0.007717
12.59832 6.40814 7.31359 -0.007215 -0.001678 0.001210
13.17359 14.36831 4.11965 -0.006531 0.008336 -0.001497
0.56278 15.61627 3.09988 -0.006805 0.004906 0.002863
13.81505 12.23447 4.91237 -0.006808 -0.005856 0.009916
0.91672 1.01320 2.45932 -0.001434 -0.015332 0.001794
1.87041 3.65863 0.50334 -0.004571 -0.006740 0.002155
3.26953 4.99554 6.01959 -0.006515 0.002649 0.013310
2.80921 3.01166 7.30712 -0.009089 0.003243 -0.006415
6.00959 6.12344 10.70576 0.016138 0.024094 0.009877
16.24545 9.82383 0.89932 -0.004752 -0.002773 -0.007932
2.42207 8.22560 2.62333 -0.022618 -0.022961 0.008030
2.24848 8.33090 6.67508 -0.006957 -0.011067 -0.005523
2.92380 11.41166 13.72218 0.003123 0.002861 0.005597
5.82126 9.66564 11.67951 0.005887 0.001785 -0.000250
0.60853 8.22193 14.59806 -0.008662 -0.009240 0.009036
0.85797 12.64849 2.29957 -0.005627 -0.003236 0.008395
5.89474 14.96194 14.26252 -0.008192 0.003614 0.000930
2.72313 14.54754 11.90269 -0.011069 0.003490 0.012983
3.10559 11.94724 16.39508 -0.007257 -0.020551 -0.006293
10.75455 6.12782 3.69940 -0.009152 -0.008089 -0.001280
11.32436 5.51139 10.78549 -0.000268 -0.008147 -0.017267
8.47270 3.91504 15.09266 0.005651 0.009972 -0.021955
11.21135 11.18412 5.67675 -0.003102 0.008964 -0.001077
5.87645 8.41431 7.51096 0.005151 0.017855 -0.004507
6.82691 5.73016 15.49572 0.001338 -0.022661 0.005189
6.44119 11.52896 9.25305 0.004538 -0.000675 -0.015486
9.40447 12.01230 15.66287 0.004240 0.005427 -0.003837
16.82217 1.10334 5.21496 0.004887 0.011119 0.000188
15.22062 1.46637 2.67562 -0.013759 -0.039392 0.004465
14.58509 3.35466 8.03364 -0.009022 0.022439 -0.017294
12.35070 1.82167 6.58037 -0.009349 -0.005308 0.012019
11.97486 16.81455 9.30180 -0.002684 -0.001413 -0.009705
15.92458 5.86947 14.51854 0.001860 0.012781 -0.008351
13.37312 0.91065 14.60975 0.005508 0.011908 -0.005473
13.59928 9.26314 13.06677 0.003127 0.008214 0.005106
11.59277 11.42285 16.49138 0.008555 0.004968 -0.002962
15.16154 15.25293 5.87434 -0.014116 0.015345 0.019654
12.41031 13.96717 2.05235 -0.012239 -0.006115 0.012968
16.70078 13.63659 13.15335 -0.001471 -0.014470 -0.012887
2.37715 1.04105 1.51387 0.003517 -0.006157 -0.000614
1.05336 3.66057 16.09493 -0.006362 -0.007266 -0.003171
3.53355 5.64865 4.41750 0.006631 -0.003362 0.001592
3.93410 2.62416 8.58455 -0.003966 -0.005692 -0.002475
5.23508 4.96532 9.64996 -0.003092 -0.009637 0.002389
16.57543 8.58068 2.06875 0.005613 -0.000660 0.011461
3.27689 9.26335 1.50802 -0.003773 0.007420 0.009000
3.21520 8.18565 8.12175 0.008077 -0.004917 0.006422
4.09231 11.97273 12.52076 0.009413 -0.004371 -0.003977
7.18031 9.37990 12.70178 0.009075 0.000865 -0.002414
17.04591 9.64342 15.36160 -0.007738 0.019999 0.015232
2.49718 12.28365 1.87405 -0.007476 -0.006727 -0.000965
4.32786 15.55021 14.73797 -0.011989 -0.008832 0.002726
3.59279 14.98224 10.45639 0.003860 0.017182 -0.004066
3.69768 13.42394 17.06645 -0.007539 -0.006191 -0.009586
11.46470 5.54749 5.18035 -0.003890 0.007839 0.006223
11.79883 5.76418 12.45474 0.010727 -0.001875 0.016192
8.91025 3.11005 16.62831 0.001807 -0.015065 0.003182
9.62443 10.91899 6.32862 -0.002013 0.005614 0.006052
5.29273 7.00894 8.32804 0.004673 -0.004403 -0.006749
7.29841 7.33623 15.09231 -0.000271 0.003373 -0.000343
6.03462 12.88146 10.28007 -0.001985 0.011668 0.006335
8.29023 12.76306 14.58756 0.009044 0.001016 0.011425
15.12673 0.66627 5.33524 -0.011501 0.012360 -0.002183
16.31257 2.78999 2.37658 -0.006217 0.005864 -0.003137
15.12606 2.47781 9.42917 -0.003144 -0.009181 -0.002349
11.59888 3.13064 7.43245 -0.005106 0.019451 0.002916
12.11952 0.48227 10.77570 0.007405 -0.004823 0.005427
14.36094 6.00997 13.76596 -0.000721 0.005530 -0.005274
13.22021 16.58178 15.35418 -0.011117 -0.020618 0.002196
15.04009 9.07339 12.08711 0.005511 0.011628 0.001118
10.81514 12.43710 0.53480 -0.000001 -0.001349 0.009127
16.47760 14.62682 4.85913 0.007821 -0.006434 -0.005232
13.72017 14.91937 1.45772 -0.013630 0.002318 -0.007479
0.21369 14.77017 14.29200 -0.009550 0.000369 0.000571
6.49549 4.21623 7.20195 0.000701 -0.000823 0.000380
7.38541 3.26325 6.01761 0.009068 -0.021845 -0.001094
7.49524 5.02457 5.98638 0.003963 0.018262 -0.001185
3.58172 3.13683 15.10835 0.010404 0.033718 0.004941
2.49272 2.03576 14.22316 -0.001431 -0.004343 -0.002098
3.53851 1.40943 15.51934 0.003544 -0.023129 0.011562
3.34906 7.08228 16.29505 -0.001797 0.015523 -0.000500
2.51594 6.48363 14.82711 0.008937 0.007407 -0.001281
3.56769 5.40347 15.78143 0.005499 -0.021733 0.000117
5.17035 8.96256 16.18586 0.009959 -0.012523 0.002452
4.92519 10.71114 16.36532 0.001869 0.021551 0.005143
3.63472 9.68601 15.68301 0.023889 0.003901 -0.000266
0.39428 16.29337 6.39635 0.000062 -0.001877 0.002868
2.07447 16.73292 6.75191 0.009818 0.006291 0.009747
1.70463 15.37197 5.66597 0.001185 -0.005611 -0.006245
6.23612 7.45362 3.55411 -0.002279 -0.009564 -0.000284
7.08686 6.76916 4.94943 -0.001216 -0.003818 0.006662
7.98948 7.43642 3.57999 0.002275 -0.008729 -0.002467
6.97494 9.74332 16.14948 -0.004022 0.005882 0.006998
7.77761 10.56204 14.77982 0.003362 0.013590 -0.001619
8.63946 10.25315 16.28078 0.002624 0.019030 0.000868
7.23988 14.87257 1.21160 0.000349 0.001898 0.009722
6.73003 16.57774 0.99472 0.001587 0.000486 0.009877
8.46134 16.19408 1.32245 -0.014402 -0.001841 0.008006
16.19130 16.00574 7.67787 0.009861 0.007699 -0.010788
15.68700 16.77901 9.16743 0.000557 0.012240 -0.011513
14.52757 16.58281 7.83838 0.008557 0.014603 -0.001202
12.24553 4.43401 2.49372 0.001772 -0.003567 -0.006219
13.64229 5.55252 2.38048 0.017586 -0.009139 -0.003031
12.65471 5.19804 0.93712 0.005308 -0.009390 -0.003085
16.97433 15.80649 16.79213 -0.007554 0.001744 -0.005873
15.30365 15.18080 16.85023 -0.010380 -0.012192 -0.007494
15.75053 16.58829 0.64455 0.001003 -0.000924 -0.001317
14.28097 2.05239 12.57632 0.006894 0.001821 -0.008372
13.45546 3.10538 13.75014 0.002792 0.004893 0.005527
12.50516 1.92747 12.82373 -0.005541 -0.000790 -0.006955
0.93834 7.56712 4.64886 -0.000365 0.012747 0.020695
1.39508 6.11313 3.73543 0.003996 -0.010530 -0.004701
16.94626 6.85500 3.48837 -0.003108 -0.007937 0.001245
14.58124 9.95780 4.13218 -0.003348 0.013637 0.000056
15.37409 8.42071 4.53701 0.022409 -0.013866 -0.003024
14.62147 9.38896 5.81480 0.005523 0.010946 -0.001359
11.36421 14.44184 10.25545 0.012028 0.014644 -0.000242
10.39801 12.98398 10.09679 0.007138 -0.010657 0.007750
10.44953 13.82536 11.64122 -0.002923 0.002688 0.010613
15.69884 13.98306 2.26722 0.009117 0.022578 -0.011890
16.04708 12.37657 2.93436 0.000784 -0.007687 0.004771
14.59661 12.61823 1.95280 -0.003822 -0.001439 0.004704
13.41683 14.49368 12.70934 0.002054 -0.008535 -0.010113
13.03221 16.20341 12.96546 -0.000355 0.009750 0.000355
11.79996 15.10894 12.34302 -0.002644 0.000621 -0.006433
3.47486 11.71818 6.29844 0.003669 0.018326 -0.004157
5.24646 11.66631 6.11441 -0.003527 0.024000 -0.000611
4.50618 11.52425 7.72788 -0.000171 0.023752 -0.003493
9.17680 8.10185 9.42011 -0.012320 -0.007116 0.000075
8.09348 9.22921 8.57902 -0.005206 0.002311 -0.013844
7.49514 8.26587 9.94920 0.006593 -0.008554 -0.006465
13.36055 16.52817 4.03638 0.008704 -0.009410 -0.002274
14.23801 17.11108 2.61034 -0.004399 -0.003661 -0.002600
12.98384 0.90048 3.37845 -0.012640 0.016313 -0.003257
13.68460 3.96989 6.20394 0.004154 -0.002731 0.000463
13.68473 4.77386 4.63562 0.005982 0.021529 -0.011338
12.90284 3.18532 4.80653 -0.005385 -0.011921 0.001867
15.82538 6.71777 7.02037 -0.007684 -0.013460 -0.015973
11.00830 6.36870 8.15069 0.000355 0.001408 -0.005089
0.67830 9.26376 8.94882 0.005164 -0.004012 -0.006459
16.11889 11.92119 11.11230 0.001935 -0.006986 0.015362
10.12638 9.23380 13.40872 0.004317 -0.014000 -0.014967
9.12848 6.46970 16.41736 0.004078 -0.008290 -0.006310
15.02776 6.95712 0.63670 -0.034224 0.017065 0.014565
10.67101 7.74739 15.43718 -0.009399 0.015482 -0.004754
12.04843 7.12085 14.47748 -0.003923 0.001644 0.016520
10.89396 5.98540 15.20960 0.000648 -0.017746 0.009663
-----------------------------------------------------------------------------------
total drift: 0.063786 -0.065756 0.077506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8320005514 eV
energy without entropy= -2278.8556779444 energy(sigma->0) = -2278.83989302
d Force = 0.3432677E-02[-0.325E-03, 0.719E-02] d Energy = 0.3466563E-02-0.339E-04
d Force =-0.1717227E+02[-0.172E+02,-0.172E+02] d Ewald =-0.1717226E+02-0.729E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003467 1 .order -0.003433 -0.007191 0.000325
(g-gl).g = 0.961E-02 g.g = 0.960E-02 gl.gl = 0.155E-01
g(Force) = 0.960E-02 g(Stress)= 0.000E+00 ortho = 0.260E-03
gamma = 0.61949
trial = 0.73636
opt step = 0.70447 (harmonic = 0.70447) maximal distance =0.00294168
next E = -2278.831974 (d E = -0.00344)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2157743E-05 (-0.1921456E-03)
number of electron 1204.0000245 magnetization
augmentation part 54.0085586 magnetization
free energy = -0.227883199981E+04 energy without entropy= -0.227885567100E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2134329E-05 (-0.4700868E-05)
number of electron 1204.0000245 magnetization
augmentation part 54.0085586 magnetization
free energy = -0.227883200194E+04 energy without entropy= -0.227885567881E+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 -89.5325 2 -90.0202 3 -90.3252 4 -88.7179 5 -89.6846
6 -88.9456 7 -90.0525 8 -89.3043 9 -89.2914 10 -88.8757
11 -89.1071 12 -88.8946 13 -89.4401 14 -88.7654 15 -88.6299
16 -89.9118 17 -89.9554 18 -90.1841 19 -91.0498 20 -89.6354
21 -88.6988 22 -89.5235 23 -89.0522 24 -88.2164 25 -90.1658
26 -89.0853 27 -89.3395 28 -90.1062 29 -89.1433 30 -89.2138
31 -87.6914 32 -89.1768 33 -89.3735 34 -89.1725 35 -90.0393
36 -88.8824 37 -88.5882 38 -89.3208 39 -88.0152 40 -90.7031
41 -91.4081 42 -90.9996 43 -90.1574 44 -89.0404 45 -89.9125
46 -89.2387 47 -90.1536 48 -88.5814 49 -90.5347 50 -89.1859
51 -88.9213 52 -89.3419 53 -88.5848 54 -89.4010 55 -89.4951
56 -89.3001 57 -89.2720 58 -89.0145 59 -89.0812 60 -89.4272
61 -89.5056 62 -89.5172 63 -89.7569 64 -89.8226 65 -88.0939
66 -90.4517 67 -90.2345 68 -89.3369 69 -89.8523 70 -54.0748
71 -54.2866 72 -52.8820 73 -53.4524 74 -52.8851 75 -53.3546
76 -53.1102 77 -53.1031 78 -54.7796 79 -52.7581 80 -53.0031
81 -53.3959 82 -53.2713 83 -52.9422 84 -52.8713 85 -53.1203
86 -53.2399 87 -52.2725 88 -52.5068 89 -53.6967 90 -53.1126
91 -52.8322 92 -53.4147 93 -51.9145 94 -53.4125 95 -54.2355
96 -52.8872 97 -53.4451 98 -53.1410 99 -53.4028 100 -53.2983
101 -54.4115 102 -53.1823 103 -53.1254 104 -53.1691 105 -53.4038
106 -53.3717 107 -52.5956 108 -52.8977 109 -52.7405 110 -52.5581
111 -53.1586 112 -52.4418 113 -51.6364 114 -54.5738 115 -52.8631
116 -53.7804 117 -53.1958 118 -52.6697 119 -53.3733 120 -52.9016
121 -52.8093 122 -53.1777 123 -52.6822 124 -53.1542 125 -52.6581
126 -53.6269 127 -53.4088 128 -54.0953 129 -75.3352 130 -75.0679
131 -75.3280 132 -75.4575 133 -75.0992 134 -75.4030 135 -74.9376
136 -75.2572 137 -75.7267 138 -76.5279 139 -75.2039 140 -74.9526
141 -75.5836 142 -75.5826 143 -74.6443 144 -75.7057 145 -76.0024
146 -75.6754 147 -76.0016 148 -77.3112 149 -76.1034 150 -75.5693
151 -75.5583 152 -75.3587 153 -75.1568 154 -75.2378 155 -75.5665
156 -75.5629 157 -75.3098 158 -75.6549 159 -75.5970 160 -75.4623
161 -74.3917 162 -75.1922 163 -71.5535 164 -74.4368 165 -75.0170
166 -75.0099 167 -75.3506 168 -74.8555 169 -75.4194 170 -75.0293
171 -75.2711 172 -74.9232 173 -75.2949 174 -74.9589 175 -75.1756
176 -75.1609 177 -74.6976 178 -73.5129 179 -76.0830 180 -76.0305
181 -76.1273 182 -77.2897 183 -75.6692 184 -75.5627 185 -75.2227
186 -75.4315 187 -75.1159 188 -75.4103 189 -74.2190 190 -75.8608
191 -76.5278 192 -75.7469 193 -74.9123 194 -75.5239 195 -75.0514
196 -75.4248 197 -75.4984 198 -75.4413 199 -75.5331 200 -75.3921
201 -75.2912 202 -75.1433 203 -75.4985 204 -75.4290 205 -75.4614
206 -75.3880 207 -75.1985 208 -75.6535 209 -75.6173 210 -75.4069
211 -75.4487 212 -75.5392 213 -75.3937 214 -75.3530 215 -75.5492
216 -75.1954 217 -36.7888 218 -35.8463 219 -35.1791 220 -37.0082
221 -35.7905 222 -37.0987 223 -35.1804 224 -35.0777 225 -35.4849
226 -34.9468 227 -34.0272 228 -35.3120 229 -37.6324 230 -35.2588
231 -35.4587 232 -35.4347 233 -36.6766 234 -36.6615 235 -35.6320
236 -36.0349 237 -35.4360 238 -37.6770 239 -38.0034 240 -36.9522
241 -37.1989 242 -36.7431 243 -37.1049 244 -37.0473 245 -37.0543
246 -36.5956 247 -36.8333 248 -37.2461 249 -37.1071 250 -36.5885
251 -36.9157 252 -36.9357 253 -37.1115 254 -36.2109 255 -36.1660
256 -36.8775 257 -37.0255 258 -36.4808 259 -37.1624 260 -36.1075
261 -37.3649 262 -38.1060 263 -36.8887 264 -37.2568 265 -37.0044
266 -37.1315 267 -37.1821 268 -37.0378 269 -36.8664 270 -37.2442
271 -37.3226 272 -36.9732 273 -37.7524 274 -37.9607 275 -36.9963
276 -37.2069 277 -36.8491 278 -37.2476 279 -36.9741 280 -37.0799
281 -36.5194 282 -36.6437 283 -37.2712 284 -37.1009 285 -36.7619
286 -36.8349 287 -36.8454 288 -37.1311 289 -36.1876 290 -36.6438
291 -36.8949 292 -37.0201 293 -36.3871 294 -37.0902 295 -36.1331
296 -37.4282 297 -38.2491 298 -36.9247 299 -37.1334 300 -36.9440
301 -37.1384 302 -37.3010 303 -37.0409 304 -37.0227 305 -37.1979
306 -37.4284 307 -37.1791 308 -36.5921 309 -36.5766 310 -36.6900
311 -36.8017 312 -36.7397 313 -36.8216 314 -36.6134 315 -36.6266
316 -36.6768 317 -36.3456 318 -36.2168 319 -36.5269 320 -37.0811
321 -36.9903 322 -37.1639 323 -36.3583 324 -36.4636 325 -36.4338
326 -35.5780 327 -35.5681 328 -35.5568 329 -37.7458 330 -38.1048
331 -38.0661 332 -36.8775 333 -36.7340 334 -36.8497 335 -37.5972
336 -37.4736 337 -37.2164 338 -37.1421 339 -37.1440 340 -37.3084
341 -36.5136 342 -36.5962 343 -36.4716 344 -37.1848 345 -37.2322
346 -37.2600 347 -36.6783 348 -36.7064 349 -36.6555 350 -36.7080
351 -36.6168 352 -36.5636 353 -37.0274 354 -36.9692 355 -36.9388
356 -36.5651 357 -36.6588 358 -36.5148 359 -36.8687 360 -36.8866
361 -37.0292 362 -36.4527 363 -36.5488 364 -36.5233 365 -37.4182
366 -37.6157 367 -37.5531 368 -37.1549 369 -37.2294 370 -37.3390
371 -39.2227 372 -36.7219 373 -37.0350 374 -39.7675 375 -39.6098
376 -38.9751 377 -39.7597 378 -36.3690 379 -36.5193 380 -36.2322
E-fermi : 0.7666 XC(G=0): -7.1789 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6790 2.00000
2 -21.2378 2.00000
3 -20.6779 2.00000
4 -20.5367 2.00000
5 -20.5194 2.00000
6 -20.4141 2.00000
7 -20.3643 2.00000
8 -20.2711 2.00000
9 -20.2593 2.00000
10 -20.2270 2.00000
11 -20.2064 2.00000
12 -20.1823 2.00000
13 -20.1650 2.00000
14 -20.1236 2.00000
15 -20.1173 2.00000
16 -20.0924 2.00000
17 -20.0389 2.00000
18 -19.9402 2.00000
19 -19.8932 2.00000
20 -19.8468 2.00000
21 -19.8221 2.00000
22 -19.7913 2.00000
23 -19.7550 2.00000
24 -19.7379 2.00000
25 -19.7140 2.00000
26 -19.6873 2.00000
27 -19.6823 2.00000
28 -19.6489 2.00000
29 -19.6431 2.00000
30 -19.6275 2.00000
31 -19.6017 2.00000
32 -19.5825 2.00000
33 -19.5381 2.00000
34 -19.5100 2.00000
35 -19.4868 2.00000
36 -19.4644 2.00000
37 -19.4405 2.00000
38 -19.4200 2.00000
39 -19.3674 2.00000
40 -19.3457 2.00000
41 -19.3275 2.00000
42 -19.3230 2.00000
43 -19.2990 2.00000
44 -19.2904 2.00000
45 -19.2530 2.00000
46 -19.2461 2.00000
47 -19.2213 2.00000
48 -19.2089 2.00000
49 -19.1983 2.00000
50 -19.1644 2.00000
51 -19.1611 2.00000
52 -19.1464 2.00000
53 -19.1260 2.00000
54 -19.1039 2.00000
55 -19.0893 2.00000
56 -19.0696 2.00000
57 -19.0561 2.00000
58 -19.0396 2.00000
59 -19.0291 2.00000
60 -19.0045 2.00000
61 -18.9871 2.00000
62 -18.9677 2.00000
63 -18.9622 2.00000
64 -18.9531 2.00000
65 -18.9280 2.00000
66 -18.8866 2.00000
67 -18.8822 2.00000
68 -18.8736 2.00000
69 -18.8710 2.00000
70 -18.8149 2.00000
71 -18.8023 2.00000
72 -18.7999 2.00000
73 -18.7877 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
19.126 26.689 0.003 0.012 -0.014 0.005 0.022 -0.026
26.689 37.247 0.004 0.016 -0.019 0.007 0.030 -0.036
0.003 0.004 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.274 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.976
0.005 0.007 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.872 0.001
-0.026 -0.036 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
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0.099 -0.095 3.265 0.106 -0.256 -0.832 -0.023 0.055
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0.397 -0.213 -0.023 -0.931 -0.292 0.004 0.256 0.123
0.451 -0.330 0.055 -0.296 -1.324 -0.010 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 1004.60753 1004.60753 1004.60753
Ewald -5083.35857 -8273.41204 -4973.11050 659.78334 -1753.29716 937.99281
Hartree 13107.73536 10481.74680 12511.61398 426.76242 -1754.49564 449.09707
E(xc) -4965.49369 -4967.00365 -4964.18762 1.45854 0.59325 1.39050
Local -22972.43628-17198.70670-22408.71580 -1052.68045 3560.70649 -1312.15697
n-local -579.13416 -581.68481 -544.93602 -12.46447 -3.81246 6.66342
augment 254.86962 256.38448 246.21480 0.63626 -2.26941 -5.07403
Kinetic 19035.27501 19104.24100 18897.21002 -20.24188 -37.20833 -105.09585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.9351877 -173.8273920 -231.3036260 3.2537549 10.2167409 -27.1830400
in kB -62.5568907 -54.9376859 -73.1028971 1.0283406 3.2289739 -8.5911276
external PRESSURE = -63.5324912 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.943E+01 0.213E+02 -.223E+02 -.127E+02 -.259E+02 0.225E+02 0.322E+01 0.464E+01 -.217E+00 -.209E-04 -.236E-04 -.179E-04
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0.287E+02 -.116E+02 0.394E+02 -.324E+02 0.128E+02 -.431E+02 0.374E+01 -.117E+01 0.370E+01 0.242E-04 -.793E-04 -.539E-05
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0.876E+01 0.404E+02 0.127E+02 -.800E+01 -.455E+02 -.144E+02 -.744E+00 0.513E+01 0.167E+01 0.101E-03 0.111E-03 0.277E-05
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0.861E+01 -.406E+02 0.301E+02 -.713E+01 0.453E+02 -.329E+02 -.147E+01 -.467E+01 0.271E+01 -.313E-04 -.841E-04 -.754E-04
0.400E+02 0.331E+02 0.436E+02 -.433E+02 -.357E+02 -.469E+02 0.330E+01 0.259E+01 0.333E+01 -.144E-03 -.772E-04 -.186E-04
0.343E+02 -.171E+02 -.139E+02 -.375E+02 0.186E+02 0.183E+02 0.321E+01 -.150E+01 -.440E+01 -.173E-04 -.167E-03 -.132E-03
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0.182E+02 0.289E+02 0.213E+02 -.214E+02 -.313E+02 -.251E+02 0.317E+01 0.238E+01 0.379E+01 0.166E-03 -.418E-04 0.699E-04
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0.582E+01 0.475E+02 -.480E+02 -.547E+01 -.500E+02 0.527E+02 -.353E+00 0.249E+01 -.471E+01 -.171E-04 0.264E-03 0.242E-03
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0.366E+01 -.536E+02 0.141E+02 -.387E+01 0.585E+02 -.164E+02 0.197E+00 -.485E+01 0.232E+01 -.144E-03 0.216E-04 0.339E-04
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0.230E+02 -.581E+02 -.644E+02 -.215E+02 0.626E+02 0.708E+02 -.149E+01 -.449E+01 -.635E+01 0.132E-03 0.131E-03 0.226E-03
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0.188E+02 0.430E+02 0.102E+02 -.216E+02 -.480E+02 -.112E+02 0.282E+01 0.498E+01 0.103E+01 -.222E-03 -.646E-04 -.135E-03
-----------------------------------------------------------------------------------------------
-.169E+02 0.184E+02 0.296E+02 0.785E-12 -.426E-12 -.995E-13 0.170E+02 -.185E+02 -.295E+02 0.297E-02 -.238E-01 -.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68352 1.48900 17.06835 -0.000976 -0.002837 0.011543
4.51244 1.48305 6.59067 0.002454 -0.007271 -0.010231
16.87471 4.74902 0.68550 0.001813 -0.021511 0.007766
5.33429 4.14259 5.05666 0.013554 -0.014506 0.014886
1.69978 1.82152 9.00886 -0.004500 0.003907 0.012543
4.82103 1.80555 13.45402 -0.016598 -0.002736 0.002087
1.64001 4.68599 10.60903 -0.000316 -0.024530 -0.011046
4.62698 4.63632 11.99445 0.003021 0.011934 0.010942
0.30244 7.91994 17.00767 -0.006079 -0.005391 0.010897
4.34657 7.16274 6.14845 0.005744 -0.003857 -0.003818
1.16358 10.28489 2.23108 0.004638 0.003151 -0.018590
4.20945 9.53045 3.76291 0.017381 -0.014838 0.006858
1.47949 6.47557 7.93824 -0.002439 -0.013018 0.008115
4.95628 6.87298 14.42331 -0.015530 -0.010186 -0.006816
5.08327 10.02642 13.85917 0.003339 -0.005182 0.007095
1.38220 13.31768 0.05260 -0.004993 0.000474 -0.000936
4.49154 13.84712 7.05352 -0.007125 0.014198 -0.007238
1.69076 15.96177 2.19312 -0.000278 0.000882 0.004002
4.13564 16.06569 4.65562 -0.003131 0.017870 -0.011224
1.47558 14.66728 7.97769 -0.013179 0.021018 0.000530
4.43449 13.08864 14.78638 -0.024676 0.005343 -0.020190
1.60915 16.26766 10.72236 -0.009926 0.005748 0.000877
4.64814 15.95062 12.37600 -0.012274 -0.001201 0.007393
6.90827 2.11473 15.69262 0.006188 -0.000877 0.011705
9.98125 1.60285 6.53832 0.009174 0.003617 -0.002671
7.06039 5.26094 2.94716 -0.007304 0.013407 0.001248
9.74469 4.08141 4.28384 -0.003902 -0.005230 0.013311
7.27122 1.46333 8.43504 0.010541 -0.013106 0.000680
9.88150 2.04520 14.61778 0.011684 0.017804 -0.047712
7.52156 4.35619 9.99180 0.039131 -0.025601 0.030314
9.80612 4.39108 12.43711 0.063238 -0.102911 -0.081675
7.22301 7.03641 0.33155 0.001226 0.005704 0.021630
9.98342 7.38359 5.65704 -0.004222 0.015972 0.006036
6.98640 9.93092 2.01604 0.014987 -0.034750 0.002076
9.74088 10.21393 3.88690 -0.005491 -0.006979 0.011574
7.65004 6.88594 7.90183 -0.008219 -0.008715 0.022926
7.63945 11.23175 11.31841 -0.009231 -0.007718 -0.021333
10.27102 11.43223 12.86486 0.000621 0.028025 -0.008887
7.18704 12.24889 16.60538 0.011500 0.018383 -0.007033
10.24600 13.31635 6.58799 -0.000131 0.006519 -0.004648
7.11930 16.04545 3.33641 0.001010 -0.000559 -0.035467
9.99328 16.06464 4.70257 0.006414 -0.005304 -0.001675
7.47158 13.71450 8.62033 0.005674 0.012973 0.013813
10.22806 13.85525 14.77184 0.000507 0.021697 0.000777
7.35919 16.22311 10.60302 -0.014294 0.002624 -0.019379
9.58733 16.58285 13.01811 0.009888 -0.005443 0.002243
12.34021 1.15651 16.71995 0.011799 -0.010057 -0.001109
15.96940 1.32009 7.53110 -0.020751 -0.001625 0.006032
14.06798 3.26737 1.48944 -0.004024 -0.000902 0.002825
15.38700 3.00854 4.65819 -0.007944 0.002213 0.006584
12.91579 1.80478 8.96558 -0.000132 -0.001093 0.005041
15.46013 0.14753 15.57607 0.003030 -0.000854 0.008987
13.02842 3.88173 11.43446 -0.017289 -0.009992 -0.005693
15.90147 5.04204 12.26657 -0.005158 -0.006529 0.007685
13.26451 8.06629 16.96623 -0.001605 0.025442 0.011781
16.99674 5.54416 5.58029 0.012358 0.011608 -0.000284
12.13553 10.60713 1.53676 0.002634 -0.002350 -0.002510
16.79780 10.36480 5.16538 -0.003208 0.000873 -0.007814
15.29409 8.21007 14.39306 0.013499 0.001399 -0.009465
12.36346 12.20595 11.09992 -0.006979 0.006752 -0.025705
14.92856 11.32388 12.94302 0.015427 0.004389 0.032559
12.62845 13.63889 16.83070 0.007253 -0.010642 0.007587
16.03860 13.14082 6.79880 -0.011179 0.007667 -0.003657
11.95415 16.33992 2.01612 0.021167 0.009221 -0.007263
14.36010 13.48512 4.31071 -0.008348 -0.008595 -0.008992
13.17877 13.32680 8.49013 -0.001806 0.018381 0.017964
15.66269 13.34868 15.27508 -0.001107 0.006496 -0.002370
13.64149 15.85130 10.67811 -0.001663 -0.006056 0.007334
16.18692 16.02693 12.73737 -0.002700 -0.007158 0.015326
1.37097 0.56774 1.55197 0.005073 -0.012558 0.000587
0.90176 3.43169 0.01736 -0.003234 -0.011410 -0.002676
4.03965 5.45675 5.37951 -0.012687 0.000961 -0.006659
3.22488 2.15307 7.87312 0.014125 -0.012606 0.003574
5.82272 5.04052 10.58605 -0.017471 -0.042146 -0.015242
17.05249 9.15991 1.25724 0.002082 -0.005334 0.003886
2.78245 9.26316 2.50021 0.009471 0.028649 -0.016998
2.83126 7.59893 7.26728 0.007543 -0.013280 0.003285
17.14727 8.42782 9.18005 -0.005463 -0.004324 0.008155
3.99835 11.61451 13.55963 -0.004440 0.003890 -0.008524
6.45158 10.17531 12.44501 -0.011563 0.008640 -0.015491
16.95140 8.54377 15.28254 0.008167 -0.036515 -0.007347
1.45183 12.08898 1.55411 0.006639 -0.001414 -0.005372
4.82094 14.88373 13.99957 0.007160 -0.008570 0.002273
3.14748 15.41908 11.36920 0.015232 0.030634 -0.008423
3.04897 13.04609 16.24684 0.013201 0.021746 0.011700
10.48597 5.79064 4.72192 0.001807 -0.006188 0.000073
11.52955 4.97540 11.72979 -0.009451 -0.028023 -0.005858
8.57117 2.92913 15.59463 0.006693 -0.017540 0.004868
10.16013 11.51898 5.56807 0.007622 0.017994 0.002175
5.82401 7.31016 7.39997 -0.013261 -0.027083 0.011317
6.50818 6.78392 15.63897 0.010830 0.020956 -0.001567
6.90319 12.32908 9.86654 -0.006592 0.015844 0.003168
8.82343 12.94669 15.54819 -0.052377 -0.009413 -0.003745
15.85282 1.45252 5.61742 0.014045 0.016172 -0.009154
15.29531 2.55965 2.74053 0.014498 0.041472 -0.001302
14.67574 2.32918 8.42665 0.016583 -0.027231 0.016122
11.65865 2.02351 7.42400 0.019141 -0.034047 -0.014234
12.71860 0.12863 9.91202 -0.002775 0.004963 0.001392
15.40825 6.37089 13.67256 -0.006477 0.009715 -0.009135
13.58574 0.37357 15.54996 0.004175 0.023941 -0.001659
11.76640 7.02759 7.69211 0.002426 -0.010030 0.000041
14.69082 9.45035 13.06588 -0.009551 0.007991 -0.001756
11.79725 11.99615 0.26548 -0.005040 0.001793 0.000549
15.59881 14.33853 5.45496 0.022129 -0.008531 -0.005393
12.64561 14.72192 1.28146 0.010221 0.005915 -0.005351
16.40387 14.45772 13.83291 0.004436 0.007643 0.001338
6.81288 4.18669 6.15381 -0.013981 0.008922 0.013021
3.48369 2.12552 14.69026 -0.010952 -0.017916 -0.014561
3.44339 6.43487 15.41679 -0.015733 0.021649 -0.009660
4.73020 9.85212 15.72292 -0.024785 0.002231 -0.005303
1.39238 15.89270 6.58388 -0.003195 -0.000567 -0.014889
7.10004 6.85646 3.86117 -0.000848 0.014317 0.018541
7.65867 10.54125 15.87025 0.008089 -0.016830 -0.012478
7.42079 15.92875 1.55208 0.009130 -0.006000 -0.015947
15.57731 16.81377 8.07290 -0.011081 -0.009390 0.007990
13.08210 4.76885 1.85671 -0.021010 0.002148 -0.004192
15.91402 16.08282 16.82706 0.009785 -0.009899 0.011248
13.35714 2.61739 12.76841 0.005940 -0.010274 0.019597
0.56099 6.61948 4.24160 -0.008751 -0.015765 -0.016470
15.20366 9.44874 4.88263 -0.015374 0.027753 0.015069
11.06044 13.53848 10.78348 -0.010880 0.010191 -0.003212
15.23989 13.08606 2.70679 -0.006501 -0.010125 -0.007380
12.85624 15.34520 12.29823 -0.003394 0.004361 -0.001119
4.42640 12.02550 6.74977 -0.002759 -0.012093 -0.017362
8.14566 8.24415 9.06327 0.002444 -0.018697 0.022495
13.25964 17.10721 3.10883 0.024141 -0.022476 -0.003870
13.76214 3.79367 5.12494 -0.013566 -0.015918 0.023058
11.41478 6.94017 15.36264 0.018164 0.008042 0.008814
4.67605 2.64050 5.41932 -0.004026 0.011359 -0.000888
5.78748 4.30097 3.45118 -0.013455 -0.007029 -0.004529
0.36295 1.70965 8.05124 0.009075 0.008564 0.001651
1.81659 0.52259 10.02770 -0.000488 0.017107 0.004588
4.78063 3.03503 12.36201 0.005917 -0.014693 0.003097
1.53713 3.15987 9.99044 0.004985 -0.022520 -0.008526
4.98527 5.64801 13.25582 0.000330 0.014972 -0.003825
2.99390 4.82836 11.55032 -0.003536 -0.001745 -0.007437
16.33627 1.39390 16.31387 -0.000160 0.014609 -0.004526
16.82832 6.29444 0.10409 -0.002071 0.014443 -0.004749
4.32931 8.30823 4.90570 -0.000743 -0.008697 -0.010311
5.63877 9.73593 2.97713 -0.027015 -0.022245 0.022065
0.96443 5.38787 6.79852 -0.006222 -0.024669 -0.025081
1.87393 5.71286 9.33311 0.006477 -0.001369 0.000888
4.80205 8.33139 13.59586 0.005974 0.015502 -0.018299
0.10155 7.38860 8.20013 -0.001822 -0.008881 0.009236
4.29491 14.74029 5.62304 0.005288 0.002952 0.016461
1.66222 14.82272 0.95784 0.001305 -0.010240 -0.000572
4.09783 0.14109 5.64653 0.005872 0.016947 0.004739
5.63420 16.14056 3.85367 -0.023388 -0.001747 0.012976
3.02268 15.99060 3.38692 0.003788 0.005107 0.003578
3.09794 14.16675 7.95521 0.016455 -0.007247 0.006687
0.24861 13.54775 7.69405 -0.001529 -0.010617 0.007682
1.13420 15.26623 9.47257 0.001736 -0.002830 -0.008475
4.58797 0.32628 12.77373 0.004413 0.017821 0.000231
5.93801 15.80972 11.31296 0.010390 0.013965 -0.005153
17.02575 13.23074 16.34731 0.004298 0.004434 0.004412
9.67430 2.89883 5.50207 -0.005470 -0.000405 -0.000736
8.39738 4.32026 3.34529 0.006190 -0.004191 0.001871
8.64798 1.35431 7.49266 0.000475 0.003383 -0.006892
5.94376 1.24554 7.42920 -0.006659 0.005875 -0.000975
7.25620 0.30574 9.60928 0.007431 0.005402 0.001248
10.18964 2.88104 13.23186 -0.000085 -0.026083 0.020742
7.22796 2.91551 9.17943 0.004405 0.022367 0.007799
9.18788 5.40419 13.46282 -0.052533 0.075393 0.086676
8.75236 4.12929 11.05893 -0.028297 0.006740 -0.033988
6.28621 1.80567 14.19288 0.012812 0.000200 -0.016211
6.88031 5.71705 1.35262 -0.007513 0.001535 -0.008792
9.84931 8.73592 4.68247 -0.001925 -0.002331 -0.007059
7.03719 8.46511 1.17107 -0.002960 0.001634 -0.004147
10.92122 10.38790 2.69431 0.004480 -0.006482 -0.008411
8.28927 10.14508 3.09433 0.008580 -0.012141 0.004219
8.66748 7.01424 6.58617 0.005345 -0.003058 -0.013884
7.87743 5.46969 8.76739 -0.005167 -0.017875 -0.005109
10.14116 10.10951 13.82740 0.005956 0.029077 0.023614
10.86647 12.68950 13.72870 0.006296 -0.000989 -0.029211
11.34565 11.02098 11.66058 -0.013222 -0.022820 0.009286
8.82143 11.92910 12.25529 0.006625 0.016840 0.015063
8.85308 6.96186 0.05975 -0.006170 0.009095 0.006036
6.87721 11.24248 1.08848 -0.009924 0.012279 -0.022674
10.28471 14.69269 5.57469 -0.000356 0.002736 0.006705
10.20043 0.20768 5.57510 -0.005315 0.004881 0.001006
10.70117 16.11030 3.18922 -0.011115 -0.000970 0.013700
8.32024 16.00972 4.36791 0.028826 0.000615 0.021491
8.84025 13.44472 7.58905 0.002088 0.007732 0.000332
6.02784 14.09406 7.74581 -0.000757 0.003286 0.001325
9.79770 15.17104 13.84318 -0.003449 -0.003926 0.011723
7.82927 15.00415 9.58459 -0.006050 0.010624 0.002578
9.36703 0.53013 14.14309 -0.005055 -0.013685 0.002745
8.42161 16.44897 11.84439 0.001916 -0.001964 0.004793
5.80742 12.72125 15.63427 0.019954 -0.006619 0.011388
11.65525 0.18635 0.75758 -0.005807 -0.007782 0.001063
13.23475 2.29500 0.49408 -0.001049 -0.002475 0.002636
16.61477 4.10530 4.87679 0.004412 -0.024608 -0.005303
12.64372 3.05066 10.03861 0.003112 -0.010608 0.000900
0.21350 5.12934 11.38802 -0.008568 -0.001007 0.000754
14.52996 4.74912 11.34602 0.017356 0.012038 -0.010000
11.18722 1.80685 15.72884 0.003964 -0.005326 0.005931
14.28550 7.49384 0.97781 0.029274 -0.009692 -0.004415
12.46990 9.30739 0.54372 0.005407 0.002986 -0.012381
16.44604 11.74032 6.02715 0.009481 -0.000480 0.002863
0.42351 10.61191 3.71506 -0.007155 0.006455 0.007077
15.61501 6.16249 6.23502 -0.014312 0.018945 0.025341
11.22789 7.83385 6.64657 0.002290 0.002583 0.001036
15.29067 11.95138 14.44386 -0.005556 -0.005393 -0.001564
16.28175 11.61114 12.01840 0.004245 -0.000599 -0.019652
13.67140 12.10249 12.14921 0.009306 0.006519 0.008845
14.13194 8.39463 15.60010 -0.008829 0.000527 0.007097
12.21118 6.87649 16.55885 -0.040091 -0.011318 -0.027618
14.59411 13.00911 7.66253 0.010277 0.009707 -0.002076
11.74831 13.40714 7.50155 -0.005906 0.009580 -0.013160
12.97859 12.06087 9.54998 0.012612 0.000087 0.009958
13.53184 14.68155 9.42631 0.001631 0.006376 -0.021817
15.89162 17.16177 13.95647 -0.003247 0.006475 -0.003923
0.49150 16.31858 11.96102 0.003999 -0.005285 -0.008809
15.16888 16.08388 11.40000 -0.005295 -0.005746 -0.011142
14.21486 13.58638 16.15545 -0.010456 0.002717 0.007263
11.56703 14.25001 15.70847 -0.008098 -0.001295 -0.003225
16.92882 4.82724 2.16464 0.000208 -0.001713 0.007151
1.64730 0.98652 16.06888 0.014224 0.015696 -0.005966
3.94408 10.78474 4.49736 0.004140 -0.007769 0.022917
0.22203 8.04459 10.18860 0.001934 -0.003440 -0.007193
1.75778 7.66931 17.04553 0.015771 -0.006463 0.003445
16.11504 8.80610 9.16547 0.009281 -0.009033 -0.000829
6.99670 0.81817 16.44250 0.001843 -0.012526 0.005194
5.94530 2.97994 16.44973 -0.003075 0.003577 -0.002016
10.72266 3.44982 3.34725 0.008605 0.012637 -0.006437
8.36005 10.16751 10.58063 -0.006873 0.004563 -0.013721
7.05648 13.41600 0.42159 0.000381 -0.013424 0.017743
10.79977 16.94296 12.26942 0.016619 -0.011135 -0.011173
15.38516 4.15122 0.47085 -0.006680 0.001947 -0.002533
16.12618 3.83397 13.11389 0.002590 0.011031 0.013192
0.60939 9.60642 6.01698 0.008488 0.016152 0.009992
13.34929 10.81500 2.36784 0.008806 0.001409 0.005044
12.16069 7.69391 8.47395 -0.004760 0.006933 -0.007571
12.59830 6.40813 7.31361 -0.006766 -0.001702 0.000884
13.17359 14.36831 4.11966 -0.006559 0.008274 -0.001520
0.56278 15.61625 3.09990 -0.006691 0.004962 0.002713
13.81506 12.23444 4.91235 -0.006758 -0.005633 0.009928
0.91672 1.01329 2.45932 -0.001327 -0.015711 0.001721
1.87043 3.65867 0.50334 -0.004392 -0.006842 0.002275
3.26953 4.99548 6.01956 -0.006267 0.003036 0.013206
2.80922 3.01172 7.30710 -0.008586 0.001960 -0.005685
6.00957 6.12357 10.70575 0.015759 0.021362 0.009667
16.24545 9.82389 0.89935 -0.004460 -0.003274 -0.007855
2.42210 8.22550 2.62332 -0.021999 -0.020654 0.007883
2.24850 8.33098 6.67507 -0.006675 -0.011850 -0.005039
2.92379 11.41163 13.72216 0.002866 0.003012 0.005703
5.82124 9.66562 11.67954 0.006086 0.002089 -0.000229
0.60854 8.22194 14.59804 -0.008882 -0.009123 0.009249
0.85798 12.64855 2.29954 -0.005443 -0.003636 0.008236
5.89475 14.96193 14.26250 -0.008134 0.003597 0.000981
2.72313 14.54741 11.90271 -0.010472 0.005111 0.012282
3.10562 11.94719 16.39510 -0.007382 -0.018410 -0.006510
10.75458 6.12788 3.69941 -0.009183 -0.008273 -0.001312
11.32434 5.51147 10.78550 -0.000103 -0.008717 -0.016908
8.47269 3.91513 15.09269 0.005678 0.008998 -0.021797
11.21135 11.18408 5.67675 -0.003270 0.009149 -0.001155
5.87645 8.41439 7.51097 0.005052 0.015595 -0.004708
6.82692 5.73009 15.49570 0.000764 -0.020562 0.005438
6.44115 11.52887 9.25307 0.005100 0.000367 -0.014995
9.40446 12.01224 15.66290 0.003826 0.006554 -0.004021
16.82217 1.10328 5.21497 0.004768 0.011376 0.000167
15.22065 1.46627 2.67562 -0.013737 -0.036770 0.004501
14.58509 3.35477 8.03366 -0.008754 0.020560 -0.016910
12.35068 1.82168 6.58037 -0.009134 -0.005295 0.011882
11.97485 16.81449 9.30182 -0.002302 -0.000764 -0.009519
15.92458 5.86940 14.51855 0.001701 0.013167 -0.008545
13.37310 0.91065 14.60974 0.005679 0.011606 -0.004967
13.59928 9.26309 13.06676 0.002843 0.008356 0.005073
11.59275 11.42279 16.49140 0.008588 0.005409 -0.002900
15.16154 15.25304 5.87431 -0.013868 0.014058 0.019458
12.41035 13.96709 2.05235 -0.012129 -0.005067 0.012310
16.70079 13.63653 13.15339 -0.001682 -0.013561 -0.012589
2.37714 1.04111 1.51387 0.003418 -0.006427 -0.000576
1.05338 3.66061 16.09494 -0.006309 -0.007303 -0.003430
3.53353 5.64868 4.41751 0.006512 -0.003401 0.001223
3.93409 2.62419 8.58458 -0.004144 -0.006016 -0.002849
5.23510 4.96534 9.64995 -0.003017 -0.009643 0.002795
16.57541 8.58064 2.06872 0.005790 -0.000296 0.011301
3.27689 9.26333 1.50801 -0.003675 0.007536 0.009001
3.21520 8.18572 8.12177 0.007859 -0.005523 0.005937
4.09228 11.97277 12.52076 0.009519 -0.004476 -0.004075
7.18030 9.37984 12.70180 0.008353 0.001958 -0.002737
17.04594 9.64353 15.36156 -0.007959 0.017659 0.015168
2.49719 12.28368 1.87404 -0.007417 -0.006796 -0.000921
4.32789 15.55028 14.73796 -0.011804 -0.009414 0.002436
3.59278 14.98217 10.45639 0.003784 0.017497 -0.003809
3.69767 13.42397 17.06644 -0.007348 -0.006214 -0.009435
11.46472 5.54745 5.18033 -0.003862 0.007975 0.006304
11.79882 5.76429 12.45475 0.010538 -0.002985 0.015639
8.91024 3.11011 16.62833 0.001650 -0.015397 0.002610
9.62442 10.91892 6.32861 -0.001693 0.006280 0.005704
5.29274 7.00894 8.32804 0.004637 -0.004340 -0.006816
7.29841 7.33626 15.09231 -0.000752 0.002977 -0.000030
6.03461 12.88147 10.28005 -0.001589 0.011310 0.006280
8.29025 12.76308 14.58760 0.008564 0.000863 0.010740
15.12674 0.66615 5.33526 -0.011122 0.013257 -0.002147
16.31260 2.78998 2.37659 -0.006667 0.005863 -0.003063
15.12604 2.47783 9.42915 -0.002949 -0.009251 -0.002078
11.59889 3.13072 7.43247 -0.005071 0.017058 0.002778
12.11949 0.48231 10.77568 0.007520 -0.005024 0.005462
14.36095 6.00994 13.76596 -0.000640 0.005670 -0.005251
13.22022 16.58170 15.35415 -0.010551 -0.018721 0.002602
15.04008 9.07332 12.08710 0.005512 0.011893 0.001130
10.81513 12.43714 0.53477 0.000215 -0.001699 0.009169
16.47759 14.62686 4.85915 0.007634 -0.006718 -0.005155
13.72019 14.91937 1.45774 -0.013373 0.002379 -0.007491
0.21371 14.77019 14.29197 -0.009521 0.000308 0.000781
6.49549 4.21623 7.20193 0.000613 -0.000828 0.000158
7.38540 3.26323 6.01760 0.008665 -0.021091 -0.001081
7.49526 5.02457 5.98639 0.003721 0.018032 -0.001331
3.58169 3.13688 15.10838 0.010537 0.032390 0.004337
2.49273 2.03576 14.22317 -0.001003 -0.004318 -0.002060
3.53849 1.40943 15.51935 0.003696 -0.022547 0.010929
3.34905 7.08227 16.29506 -0.001638 0.015322 -0.000755
2.51596 6.48362 14.82714 0.008795 0.007422 -0.001403
3.56768 5.40341 15.78146 0.005504 -0.020584 -0.000251
5.17033 8.96253 16.18587 0.009787 -0.011819 0.002126
4.92518 10.71114 16.36533 0.001862 0.021187 0.004798
3.63473 9.68600 15.68301 0.023201 0.003889 -0.000272
0.39429 16.29340 6.39633 -0.000148 -0.002059 0.003006
2.07444 16.73296 6.75186 0.010019 0.006119 0.009991
1.70462 15.37198 5.66598 0.001259 -0.005723 -0.006305
6.23615 7.45368 3.55414 -0.002923 -0.009459 -0.000680
7.08686 6.76919 4.94939 -0.001206 -0.004032 0.007030
7.98946 7.43648 3.58001 0.002784 -0.008717 -0.002767
6.97497 9.74325 16.14944 -0.004819 0.005620 0.007476
7.77760 10.56200 14.77985 0.003379 0.013874 -0.002063
8.63943 10.25308 16.28076 0.002837 0.019318 0.001052
7.23988 14.87254 1.21159 0.000386 0.002386 0.009760
6.73005 16.57775 0.99472 0.001064 0.000751 0.009423
8.46132 16.19409 1.32245 -0.013596 -0.001747 0.007821
16.19127 16.00566 7.67791 0.010381 0.007574 -0.011138
15.68699 16.77897 9.16742 0.000634 0.012305 -0.010487
14.52759 16.58277 7.83839 0.007620 0.014587 -0.001353
12.24555 4.43402 2.49371 0.001309 -0.003689 -0.005845
13.64223 5.55260 2.38049 0.017904 -0.009269 -0.002860
12.65471 5.19808 0.93716 0.005097 -0.009391 -0.003654
16.97431 15.80647 16.79215 -0.007211 0.001889 -0.005991
15.30369 15.18078 16.85027 -0.010878 -0.012406 -0.007688
15.75053 16.58830 0.64453 0.000961 -0.000749 -0.001015
14.28096 2.05235 12.57636 0.006594 0.002302 -0.008517
13.45545 3.10538 13.75012 0.002785 0.004934 0.005714
12.50518 1.92744 12.82375 -0.005684 -0.000593 -0.007043
0.93837 7.56720 4.64881 -0.000555 0.011973 0.020765
1.39506 6.11313 3.73544 0.004060 -0.010429 -0.004714
16.94628 6.85504 3.48838 -0.003303 -0.008131 0.001273
14.58124 9.95778 4.13218 -0.003225 0.013619 0.000049
15.37403 8.42062 4.53700 0.022499 -0.012885 -0.002817
14.62147 9.38893 5.81477 0.005436 0.011010 -0.001068
11.36417 14.44187 10.25545 0.012462 0.014653 -0.000517
10.39800 12.98399 10.09678 0.007095 -0.010644 0.007618
10.44953 13.82538 11.64120 -0.002628 0.002371 0.010481
15.69884 13.98308 2.26722 0.008748 0.021769 -0.011479
16.04708 12.37655 2.93434 0.000544 -0.007246 0.004887
14.59664 12.61822 1.95280 -0.003998 -0.001258 0.004783
13.41682 14.49365 12.70937 0.002072 -0.008009 -0.010268
13.03220 16.20344 12.96547 -0.000287 0.009279 0.000059
11.79997 15.10892 12.34305 -0.002068 0.000897 -0.006580
3.47488 11.71812 6.29847 0.002847 0.018213 -0.004538
5.24643 11.66624 6.11444 -0.002776 0.023878 -0.001154
4.50617 11.52416 7.72787 -0.000084 0.023650 -0.002692
9.17677 8.10186 9.42009 -0.011514 -0.007132 0.000363
8.09349 9.22928 8.57906 -0.005216 0.002066 -0.014007
7.49516 8.26589 9.94917 0.006086 -0.008563 -0.005793
13.36053 16.52818 4.03638 0.008604 -0.009442 -0.002082
14.23799 17.11108 2.61038 -0.004371 -0.003703 -0.002818
12.98387 0.90053 3.37847 -0.012649 0.015714 -0.003356
13.68458 3.96991 6.20392 0.004303 -0.002854 0.000580
13.68470 4.77391 4.63562 0.006254 0.020252 -0.010954
12.90285 3.18532 4.80653 -0.005281 -0.011814 0.001853
15.82537 6.71778 7.02037 -0.007217 -0.012398 -0.014424
11.00834 6.36869 8.15068 -0.000027 0.001344 -0.004826
0.67825 9.26381 8.94886 0.005837 -0.003649 -0.006721
16.11890 11.92120 11.11229 0.001692 -0.006604 0.014384
10.12636 9.23367 13.40873 0.004420 -0.010844 -0.013952
9.12851 6.46969 16.41732 0.003544 -0.007666 -0.005260
15.02780 6.95713 0.63671 -0.032444 0.015777 0.013620
10.67105 7.74739 15.43719 -0.009522 0.015377 -0.004676
12.04842 7.12085 14.47749 -0.003739 0.001600 0.016273
10.89395 5.98539 15.20956 0.000624 -0.017798 0.009817
-----------------------------------------------------------------------------------
total drift: 0.062213 -0.071245 0.076149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8320019440 eV
energy without entropy= -2278.8556788080 energy(sigma->0) = -2278.83989423
d Force = 0.5171038E-05[-0.375E-05, 0.141E-04] d Energy = 0.1392575E-05 0.378E-05
d Force = 0.7440025E+00[ 0.744E+00, 0.744E+00] d Ewald = 0.7440024E+00 0.994E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1623714E-02 (-0.8429191E-01)
number of electron 1204.0000239 magnetization
augmentation part 54.0119829 magnetization
free energy = -0.227883362352E+04 energy without entropy= -0.227885718428E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1645120E-02 (-0.1997363E-02)
number of electron 1204.0000240 magnetization
augmentation part 54.0108138 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9075
0.9075
free energy = -0.227883526864E+04 energy without entropy= -0.227885886909E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1970115E-03 (-0.4759609E-04)
number of electron 1204.0000240 magnetization
augmentation part 54.0103665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
1.0102 1.9663
free energy = -0.227883507163E+04 energy without entropy= -0.227885870403E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6544557E-04 (-0.5430463E-04)
number of electron 1204.0000240 magnetization
augmentation part 54.0106588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
1.9988 0.9588 0.7428
free energy = -0.227883500619E+04 energy without entropy= -0.227885867286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8957868E-06 (-0.1335526E-04)
number of electron 1204.0000240 magnetization
augmentation part 54.0105370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
2.1651 0.8266 0.8497 0.8497
free energy = -0.227883500529E+04 energy without entropy= -0.227885867515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3244277E-05 (-0.3993490E-05)
number of electron 1204.0000240 magnetization
augmentation part 54.0105370 magnetization
free energy = -0.227883500205E+04 energy without entropy= -0.227885867664E+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 -89.5331 2 -90.0160 3 -90.3219 4 -88.7170 5 -89.6773
6 -88.9411 7 -90.0539 8 -89.3051 9 -89.2906 10 -88.8740
11 -89.1051 12 -88.8908 13 -89.4405 14 -88.7678 15 -88.6298
16 -89.9117 17 -89.9498 18 -90.1829 19 -91.0488 20 -89.6319
21 -88.7010 22 -89.5235 23 -89.0528 24 -88.2157 25 -90.1663
26 -89.0862 27 -89.3377 28 -90.1062 29 -89.1463 30 -89.2141
31 -87.7134 32 -89.1756 33 -89.3723 34 -89.1706 35 -90.0396
36 -88.8817 37 -88.5880 38 -89.3115 39 -88.0027 40 -90.7020
41 -91.4115 42 -90.9946 43 -90.1563 44 -89.0316 45 -89.9124
46 -89.2384 47 -90.1505 48 -88.5799 49 -90.5347 50 -89.1832
51 -88.9215 52 -89.3431 53 -88.5941 54 -89.4019 55 -89.4972
56 -89.2996 57 -89.2711 58 -89.0115 59 -89.0816 60 -89.4288
61 -89.5047 62 -89.5169 63 -89.7527 64 -89.8225 65 -88.0946
66 -90.4523 67 -90.2389 68 -89.3378 69 -89.8538 70 -54.0756
71 -54.2852 72 -52.8792 73 -53.4478 74 -52.8840 75 -53.3543
76 -53.1073 77 -53.1023 78 -54.7801 79 -52.7589 80 -53.0032
81 -53.3959 82 -53.2695 83 -52.9446 84 -52.8707 85 -53.1199
86 -53.2383 87 -52.2847 88 -52.5056 89 -53.6970 90 -53.1124
91 -52.8322 92 -53.4129 93 -51.9071 94 -53.4109 95 -54.2360
96 -52.8873 97 -53.4464 98 -53.1412 99 -53.4037 100 -53.2977
101 -54.4123 102 -53.1820 103 -53.1240 104 -53.1680 105 -53.4033
106 -53.3740 107 -52.5968 108 -52.8985 109 -52.7418 110 -52.5553
111 -53.1583 112 -52.4434 113 -51.6297 114 -54.5748 115 -52.8637
116 -53.7808 117 -53.1987 118 -52.6757 119 -53.3739 120 -52.9008
121 -52.8111 122 -53.1783 123 -52.6822 124 -53.1503 125 -52.6590
126 -53.6281 127 -53.4101 128 -54.0925 129 -75.3367 130 -75.0655
131 -75.3215 132 -75.4579 133 -75.0999 134 -75.4055 135 -74.9419
136 -75.2576 137 -75.7287 138 -76.5252 139 -75.2042 140 -74.9503
141 -75.5819 142 -75.5840 143 -74.6431 144 -75.7037 145 -75.9990
146 -75.6746 147 -76.0025 148 -77.3118 149 -76.1036 150 -75.5654
151 -75.5552 152 -75.3586 153 -75.1568 154 -75.2350 155 -75.5683
156 -75.5657 157 -75.3085 158 -75.6554 159 -75.5937 160 -75.4694
161 -74.4107 162 -75.1930 163 -71.5538 164 -74.4569 165 -75.0108
166 -75.0111 167 -75.3540 168 -74.8593 169 -75.4183 170 -75.0294
171 -75.2682 172 -74.9213 173 -75.2895 174 -74.9475 175 -75.1681
176 -75.1538 177 -74.6958 178 -73.5000 179 -76.0810 180 -76.0292
181 -76.1233 182 -77.2883 183 -75.6686 184 -75.5599 185 -75.2196
186 -75.4358 187 -75.1194 188 -75.4071 189 -74.2119 190 -75.8607
191 -76.5296 192 -75.7447 193 -74.9200 194 -75.5235 195 -75.0544
196 -75.4228 197 -75.5004 198 -75.4449 199 -75.5309 200 -75.3906
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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
19.126 26.689 0.003 0.012 -0.014 0.005 0.022 -0.026
26.689 37.247 0.003 0.016 -0.019 0.007 0.031 -0.037
0.003 0.003 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.274 0.000 0.001 7.969 0.001
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0.005 0.007 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.031 0.001 7.969 0.001 0.002 14.872 0.001
-0.026 -0.037 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
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0.450 -0.329 0.055 -0.296 -1.323 -0.010 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 1004.60753 1004.60753 1004.60753
Ewald -5076.59028 -8274.09751 -4967.77549 660.16953 -1757.63710 937.19587
Hartree 13114.95714 10482.99434 12514.41623 427.09806 -1758.47231 448.32540
E(xc) -4965.57968 -4967.12194 -4964.27748 1.45970 0.59374 1.38845
Local -22986.24489-17200.05617-22416.25690 -1053.37167 3569.09070 -1310.55012
n-local -579.26652 -581.63168 -544.83722 -12.44731 -3.85996 6.68702
augment 254.86716 256.38813 246.18396 0.63808 -2.26921 -5.07421
Kinetic 19035.38228 19106.01729 18896.91210 -20.29442 -37.20116 -105.07029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.8672747 -172.9000105 -231.0272590 3.2519663 10.2446930 -27.0978726
in kB -62.5354270 -54.6445894 -73.0155520 1.0277753 3.2378080 -8.5642107
external PRESSURE = -63.3985228 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.170E+02 0.182E+02 0.296E+02 -.288E-12 -.107E-11 0.100E-11 0.170E+02 -.183E+02 -.295E+02 0.231E-01 0.254E-01 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68350 1.48859 17.06892 -0.003188 0.001535 0.000572
4.51265 1.48350 6.59057 0.001945 -0.007743 0.003006
16.87451 4.74873 0.68546 0.002450 -0.018176 0.013774
5.33425 4.14240 5.05729 0.016000 0.000145 0.007056
1.69997 1.82131 9.00908 -0.003401 0.001637 -0.011308
4.82077 1.80566 13.45370 -0.008283 -0.005909 0.029610
1.64007 4.68470 10.60873 -0.005780 -0.014525 -0.008377
4.62708 4.63641 11.99464 -0.000674 -0.001963 -0.001787
0.30246 7.91951 17.00808 0.001616 -0.012376 0.012760
4.34696 7.16199 6.14849 -0.001359 0.000254 -0.005671
1.16363 10.28519 2.23055 0.002610 0.003613 -0.009608
4.20970 9.52911 3.76334 0.007700 0.002190 0.005097
1.47980 6.47488 7.93847 -0.013571 -0.013501 -0.005981
4.95637 6.87312 14.42320 -0.021876 0.002327 -0.003457
5.08358 10.02660 13.85892 -0.000712 -0.009862 0.017559
1.38195 13.31763 0.05246 0.000120 0.002536 0.007913
4.49134 13.84789 7.05354 -0.003137 0.007816 -0.009378
1.69093 15.96160 2.19311 -0.003110 -0.001818 0.005572
4.13576 16.06682 4.65571 -0.006287 0.005630 -0.002735
1.47520 14.66757 7.97739 0.002027 0.015797 -0.008939
4.43386 13.08878 14.78550 0.012509 -0.008432 0.006873
1.60871 16.26841 10.72211 -0.001827 0.002230 -0.003827
4.64794 15.95117 12.37649 -0.001340 0.004743 -0.005647
6.90867 2.11481 15.69271 -0.008242 -0.008941 -0.018414
9.98158 1.60314 6.53822 0.001431 -0.011364 -0.003362
7.06022 5.26173 2.94758 -0.014363 -0.001385 0.002158
9.74457 4.08179 4.28457 -0.004579 -0.007300 0.006620
7.27183 1.46337 8.43521 -0.003458 -0.001990 -0.017681
9.88238 2.04508 14.61619 -0.010046 -0.020923 0.026092
7.52257 4.35512 9.99270 -0.021015 -0.003044 -0.029566
9.80658 4.38922 12.43582 0.000814 0.000406 0.025744
7.22281 7.03696 0.33173 0.010678 0.002362 0.014196
9.98293 7.38368 5.65685 0.004666 0.010066 0.014242
6.98672 9.92928 2.01654 0.003818 0.025733 -0.022943
9.74110 10.21316 3.88704 -0.004445 0.001762 -0.001478
7.64932 6.88496 7.90237 0.008959 0.001996 0.009681
7.63831 11.23149 11.31744 0.018528 0.021453 0.006377
10.27055 11.43310 12.86444 0.012677 0.031068 -0.002427
7.18711 12.24872 16.60469 0.012559 0.014259 -0.002025
10.24576 13.31657 6.58795 0.002864 0.016431 -0.005617
7.11939 16.04509 3.33649 0.002920 0.002309 -0.021842
9.99340 16.06488 4.70299 0.012249 -0.007655 -0.012368
7.47161 13.71544 8.62084 0.000573 -0.004549 0.001054
10.22728 13.85600 14.77205 -0.000667 -0.021505 0.007139
7.35886 16.22393 10.60242 -0.003909 -0.002612 0.012818
9.58766 16.58311 13.01807 0.006834 -0.048562 -0.004483
12.34057 1.15622 16.71988 0.006787 -0.007846 0.001089
15.96875 1.32024 7.53129 0.015551 0.000206 0.005282
14.06761 3.26694 1.48950 -0.002990 0.004740 0.005414
15.38693 3.00881 4.65850 -0.013072 0.007605 0.007702
12.91569 1.80413 8.96600 0.010901 -0.013946 -0.014951
15.46056 0.14738 15.57633 -0.009234 -0.007525 0.002659
13.02836 3.88103 11.43437 -0.006294 -0.022179 -0.006547
15.90137 5.04231 12.26663 0.000017 -0.004117 0.003626
13.26450 8.06729 16.96646 -0.008541 -0.003974 -0.000185
16.99623 5.54427 5.58030 0.007372 0.004114 -0.006038
12.13566 10.60723 1.53660 0.001886 0.002082 0.008557
16.79786 10.36584 5.16516 -0.006407 -0.006991 -0.000770
15.29434 8.20994 14.39257 0.003028 0.004951 -0.000764
12.36384 12.20692 11.09961 -0.016974 -0.017425 0.006453
14.92900 11.32393 12.94412 0.013434 0.007721 0.000113
12.62889 13.63810 16.83143 -0.022880 0.004407 -0.013257
16.03838 13.14106 6.79862 0.004558 0.004420 0.004527
11.95469 16.33953 2.01572 0.015262 0.015559 0.003814
14.35996 13.48517 4.31070 -0.003043 -0.009313 -0.018427
13.17858 13.32792 8.49025 0.008555 0.015257 -0.005761
15.66230 13.34912 15.27508 0.006453 0.008030 0.002306
13.64156 15.85158 10.67774 -0.008979 -0.012425 0.015299
16.18659 16.02627 12.73766 0.004622 -0.002009 -0.004230
1.37110 0.56704 1.55163 0.003785 -0.015554 0.002750
0.90100 3.43129 0.01725 0.005926 -0.011772 -0.001329
4.03944 5.45685 5.37959 -0.003130 -0.011465 0.000932
3.22522 2.15259 7.87316 -0.001330 -0.022178 -0.005800
5.82226 5.03866 10.58528 0.009943 -0.013496 0.022034
17.05270 9.15977 1.25758 0.000766 -0.004845 -0.006320
2.78257 9.26423 2.49985 -0.005667 0.006855 0.012252
2.83169 7.59797 7.26716 0.000664 -0.021132 0.006973
17.14726 8.42717 9.18033 0.016322 0.003941 -0.004523
3.99871 11.61435 13.55960 -0.009762 0.007304 -0.010161
6.45126 10.17545 12.44435 -0.001633 0.018590 -0.006197
16.95149 8.54211 15.28254 -0.014524 -0.007511 0.017374
1.45176 12.08873 1.55408 -0.005972 0.002973 -0.008344
4.82101 14.88352 13.99951 -0.006121 -0.006815 -0.003542
3.14795 15.42098 11.36872 0.000095 0.025891 0.003832
3.04932 13.04653 16.24722 -0.008120 0.012200 -0.015087
10.48558 5.79046 4.72210 0.001592 0.003350 0.004650
11.52897 4.97374 11.72948 0.005236 -0.014408 -0.006422
8.57159 2.92794 15.59457 0.011092 -0.006804 -0.024551
10.16035 11.51980 5.56822 -0.004237 0.017487 -0.000286
5.82365 7.30929 7.40036 0.002130 -0.018715 -0.008899
6.50877 6.78465 15.63907 -0.017837 0.005055 0.005670
6.90311 12.33011 9.86685 0.004208 0.007431 -0.002744
8.82163 12.94618 15.54776 -0.012923 0.019894 0.004465
15.85354 1.45376 5.61752 -0.005509 0.008944 -0.002889
15.29579 2.56105 2.74078 -0.022522 -0.003172 0.002324
14.67604 2.32785 8.42754 -0.005598 0.006689 -0.007767
11.65928 2.02243 7.42355 -0.005657 -0.014956 0.013293
12.71879 0.12859 9.91194 -0.001028 0.002012 0.000584
15.40790 6.37174 13.67192 -0.003402 0.007051 -0.012930
13.58584 0.37439 15.54985 0.019439 0.002546 0.005707
11.76637 7.02709 7.69209 -0.003486 0.012634 -0.009642
14.69082 9.45080 13.06644 -0.001089 0.008186 -0.004219
11.79734 11.99611 0.26570 0.002758 -0.000565 0.005197
15.59972 14.33772 5.45448 -0.011397 0.010248 0.006645
12.64548 14.72202 1.28097 -0.003339 -0.002422 -0.000340
16.40377 14.45783 13.83277 -0.005480 -0.005474 -0.002547
6.81277 4.18679 6.15489 0.006089 -0.000840 -0.021742
3.48263 2.12478 14.69009 0.033278 0.006452 0.002306
3.44242 6.43582 15.41639 0.024124 -0.002899 0.000161
4.72952 9.85227 15.72295 0.022726 0.009057 0.003372
1.39220 15.89261 6.58314 0.015545 0.004638 0.001875
7.09999 6.85643 3.86223 -0.002590 0.013939 -0.000236
7.65943 10.54149 15.86967 -0.015344 -0.018281 -0.000925
7.42103 15.92844 1.55187 -0.007408 0.015820 -0.002629
15.57695 16.81435 8.07299 0.007607 -0.019615 -0.002833
13.08145 4.76820 1.85623 0.000769 0.009871 0.003435
15.91445 16.08256 16.82751 -0.021633 -0.014235 -0.000073
13.35750 2.61708 12.76921 -0.006850 0.006027 0.000260
0.56072 6.61853 4.24069 0.004202 0.004052 0.016528
15.20295 9.45028 4.88335 0.017758 -0.006557 -0.011322
11.05976 13.53877 10.78391 0.014152 0.015271 -0.015299
15.23993 13.08578 2.70606 -0.003326 0.013532 0.013394
12.85560 15.34526 12.29816 0.021628 0.007568 -0.016328
4.42619 12.02651 6.74883 -0.000001 -0.005100 0.000035
8.14574 8.24281 9.06423 -0.005771 0.009570 -0.010481
13.26093 17.10617 3.10862 -0.020357 0.011118 0.003983
13.76139 3.79314 5.12597 0.005400 -0.000816 -0.015459
11.41500 6.94094 15.36247 -0.026840 -0.017642 0.022609
4.67591 2.64085 5.41958 -0.004784 0.010810 -0.006176
5.78685 4.30148 3.45129 -0.003159 -0.004834 0.000750
0.36296 1.70965 8.05228 -0.014263 0.003731 -0.014662
1.81582 0.52355 10.02799 0.002824 -0.005637 0.018400
4.78085 3.03516 12.36295 0.002162 0.003875 -0.010857
1.53762 3.15887 9.98997 0.002461 0.000643 0.007637
4.98470 5.64897 13.25497 0.003891 0.013003 0.002820
2.99411 4.82725 11.54955 -0.004746 0.000884 -0.002673
16.33629 1.39347 16.31366 0.009464 0.020439 0.001393
16.82873 6.29418 0.10462 -0.003827 0.014889 -0.007339
4.32921 8.30699 4.90548 0.000694 -0.013790 -0.004740
5.63869 9.73412 2.97750 -0.013904 -0.017653 0.015958
0.96425 5.38778 6.79781 -0.001536 -0.018027 -0.012613
1.87369 5.71173 9.33285 0.008952 -0.004023 0.006314
4.80250 8.33168 13.59546 0.006385 0.012250 -0.016596
0.10131 7.38766 8.20042 0.007174 -0.011455 0.011498
4.29522 14.74194 5.62393 0.001844 0.004248 0.009726
1.66209 14.82205 0.95861 0.002623 -0.008703 -0.004927
4.09891 0.14212 5.64639 -0.002568 0.010119 -0.000659
5.63411 16.14041 3.85433 -0.000302 -0.000213 -0.001380
3.02249 15.99097 3.38716 0.007099 0.006831 0.004866
3.09789 14.16645 7.95501 0.003645 0.000579 0.012625
0.24882 13.54818 7.69380 -0.012242 -0.016853 0.006186
1.13449 15.26697 9.47180 0.000991 0.003755 0.005846
4.58854 0.32684 12.77355 -0.002338 0.006119 -0.001688
5.93801 15.81156 11.31303 0.002721 0.007378 -0.001468
17.02576 13.23131 16.34730 -0.002421 0.002731 -0.000415
9.67403 2.89822 5.50160 -0.002942 0.005356 0.001536
8.39769 4.32131 3.34584 -0.005046 -0.004935 -0.003006
8.64786 1.35504 7.49223 0.008874 0.000596 -0.006534
5.94361 1.24639 7.42946 0.005944 0.002852 0.005811
7.25689 0.30596 9.60891 0.006591 0.009964 0.001622
10.18978 2.87969 13.23206 0.010077 0.006052 -0.032032
7.22865 2.91552 9.17922 0.006317 0.016018 0.011540
9.18728 5.40417 13.46447 0.003064 -0.022339 -0.014839
8.75230 4.12937 11.05765 0.019338 -0.004484 0.014093
6.28675 1.80584 14.19174 0.014031 0.005347 0.011810
6.87995 5.71841 1.35310 -0.008493 -0.007598 -0.003115
9.84929 8.73578 4.68221 -0.000035 -0.007551 -0.000656
7.03731 8.46527 1.17102 -0.003245 -0.011694 -0.006739
10.92118 10.38705 2.69388 0.005491 -0.003535 -0.004635
8.28971 10.14340 3.09435 0.002612 -0.006580 0.003044
8.66731 7.01411 6.58609 -0.006199 -0.002504 0.000257
7.87676 5.46908 8.76707 -0.001229 -0.035380 0.012537
10.14165 10.11121 13.82840 0.004799 0.003527 0.008802
10.86631 12.69046 13.72784 -0.001753 0.005756 -0.019244
11.34557 11.02109 11.66046 -0.003001 -0.007603 -0.000033
8.82084 11.92955 12.25574 -0.021944 0.001280 -0.011482
8.85305 6.96248 0.06020 -0.007153 0.003030 -0.001244
6.87662 11.24155 1.08755 -0.005446 -0.026657 0.016194
10.28451 14.69347 5.57529 0.002992 -0.008783 0.009879
10.19958 0.20760 5.57525 0.002156 0.017779 0.008072
10.70171 16.11051 3.18966 -0.006433 -0.000754 0.008401
8.32078 16.00999 4.36818 0.003587 -0.000604 0.005935
8.84035 13.44573 7.58918 -0.000677 0.004949 0.004155
6.02775 14.09339 7.74607 0.002048 0.009587 0.001871
9.79770 15.17076 13.84437 -0.014550 0.044049 -0.020520
7.82786 15.00480 9.58450 0.006818 0.018477 0.005201
9.36774 0.52939 14.14253 -0.005039 0.012453 0.016930
8.42172 16.44849 11.84451 -0.000011 0.000761 -0.004508
5.80783 12.72090 15.63423 -0.015325 0.005709 -0.010775
11.65595 0.18582 0.75728 -0.007579 -0.007320 0.003906
13.23417 2.29463 0.49454 0.004041 -0.002651 0.002709
16.61483 4.10478 4.87744 0.005040 -0.011289 -0.003996
12.64398 3.04891 10.03857 -0.001023 0.019538 0.028561
0.21321 5.12827 11.38762 -0.002203 -0.000912 -0.000446
14.53044 4.74894 11.34573 -0.003290 0.004678 -0.011207
11.18736 1.80591 15.72917 -0.007186 0.003685 -0.010968
14.28556 7.49431 0.97822 -0.015126 0.021111 0.003477
12.47012 9.30834 0.54333 0.006746 -0.004140 -0.014627
16.44635 11.74087 6.02718 0.009092 0.001384 0.004978
0.42308 10.61219 3.71472 -0.002941 0.005366 0.000712
15.61400 6.16251 6.23538 -0.003982 -0.000778 -0.004046
11.22807 7.83393 6.64600 0.001340 -0.008093 0.009636
15.29061 11.95212 14.44396 -0.002161 -0.008593 0.008730
16.28207 11.61062 12.01816 0.000558 -0.010786 0.017427
13.67176 12.10218 12.14984 0.001299 0.010070 -0.000839
14.13174 8.39447 15.59982 -0.004566 -0.000243 0.008118
12.20995 6.87715 16.55919 -0.008875 0.011865 -0.012458
14.59473 13.01008 7.66280 -0.006726 0.010105 0.002757
11.74845 13.40780 7.50094 -0.002621 0.006723 -0.005752
12.97961 12.06258 9.55020 0.006820 -0.010789 0.011977
13.53177 14.68235 9.42551 0.001586 0.013861 -0.014300
15.89157 17.16053 13.95645 -0.006263 0.019726 0.006528
0.49126 16.31806 11.96051 -0.006695 -0.005573 0.000389
15.16870 16.08308 11.39974 0.000829 -0.003425 -0.004814
14.21440 13.58631 16.15554 0.000594 0.002102 0.005295
11.56650 14.24838 15.70829 0.015360 0.002063 0.022747
16.92880 4.82717 2.16470 0.000357 -0.003377 0.005030
1.64790 0.98831 16.06888 0.011714 0.012412 -0.003465
3.94442 10.78285 4.49882 0.005237 -0.007422 0.021927
0.22247 8.04439 10.18903 -0.000064 -0.003250 -0.009839
1.75813 7.66878 17.04601 0.009795 -0.003684 0.002874
16.11507 8.80494 9.16508 0.006007 -0.002584 0.002703
6.99694 0.81861 16.44242 0.000406 -0.019075 0.008059
5.94522 2.97960 16.44961 -0.002236 0.005399 -0.002400
10.72260 3.45146 3.34764 0.011583 0.007904 -0.008601
8.35956 10.16854 10.57953 -0.003289 -0.003254 -0.017489
7.05672 13.41369 0.42270 0.000474 -0.003106 0.019431
10.80041 16.94170 12.26932 0.016835 -0.009239 -0.012288
15.38529 4.15170 0.47069 -0.011452 -0.000295 -0.002588
16.12630 3.83538 13.11482 0.002168 0.005137 0.016429
0.60964 9.60828 6.01772 0.006260 0.014216 0.005063
13.34974 10.81489 2.36766 0.005038 0.001684 0.004105
12.16046 7.69407 8.47363 -0.005119 0.002410 -0.009202
12.59834 6.40820 7.31329 -0.005724 -0.006659 0.002230
13.17325 14.36845 4.11955 -0.002530 0.006656 -0.000118
0.56256 15.61685 3.09958 -0.006974 0.004304 0.004711
13.81479 12.23490 4.91299 -0.006974 -0.006849 0.008541
0.91676 1.01136 2.45944 -0.001910 -0.010451 0.002360
1.86991 3.65778 0.50341 -0.008623 -0.005732 -0.000780
3.26936 4.99656 6.02041 -0.006403 0.000018 0.009121
2.80886 3.01078 7.30720 -0.008633 0.006512 -0.007197
6.01038 6.12197 10.70625 0.010581 0.006421 0.004557
16.24521 9.82270 0.89874 -0.003676 0.000104 -0.004607
2.42093 8.22659 2.62374 -0.015240 -0.009694 0.003136
2.24798 8.32924 6.67514 -0.005140 -0.006330 -0.006596
2.92407 11.41223 13.72264 0.003343 0.000027 0.001783
5.82171 9.66595 11.67905 -0.005620 -0.009100 -0.009724
0.60813 8.22148 14.59864 0.014891 -0.018133 -0.009397
0.85772 12.64750 2.30022 -0.001999 -0.002691 0.001417
5.89431 14.96215 14.26281 0.001857 0.003267 0.003650
2.72293 14.54977 11.90283 -0.007447 0.005134 0.007137
3.10496 11.94760 16.39458 -0.004830 -0.022677 -0.006014
10.75385 6.12668 3.69919 -0.007930 -0.005934 -0.001106
11.32457 5.50982 10.78486 -0.001056 -0.007465 -0.010463
8.47308 3.91395 15.09147 0.007465 0.001325 -0.010236
11.21125 11.18504 5.67664 0.006991 0.005761 0.001283
5.87672 8.41353 7.51062 0.003892 0.017295 -0.003889
6.82668 5.73063 15.49623 0.003142 -0.024237 0.005266
6.44200 11.53049 9.25219 0.000053 -0.003731 -0.016135
9.40485 12.01338 15.66235 0.002491 -0.004273 -0.001832
16.82235 1.10457 5.21484 0.013494 0.005479 -0.002024
15.21962 1.46675 2.67587 -0.007943 -0.007183 0.007583
14.58493 3.35350 8.03278 -0.006976 0.002938 -0.003404
12.35073 1.82141 6.58076 0.010967 -0.011835 -0.012761
11.97488 16.81553 9.30109 -0.003400 -0.006683 -0.006826
15.92460 5.87104 14.51800 0.002721 0.008499 -0.006522
13.37366 0.91097 14.60978 0.002364 0.018069 -0.015432
13.59937 9.26406 13.06707 -0.001199 0.006289 0.005355
11.59336 11.42401 16.49097 0.005971 -0.001266 -0.005052
15.16101 15.25160 5.87546 -0.000002 0.002750 0.005499
12.40945 13.96826 2.05284 -0.008300 -0.006854 0.008622
16.70050 13.63705 13.15245 -0.001955 -0.013930 -0.005843
2.37736 1.04001 1.51396 0.004600 -0.002311 -0.001013
1.05297 3.65975 16.09463 -0.007503 -0.008103 0.001831
3.53407 5.64805 4.41739 0.000619 -0.000743 -0.003991
3.93411 2.62349 8.58408 0.006934 0.003517 0.009326
5.23458 4.96475 9.65024 -0.012390 -0.013286 -0.020045
16.57599 8.58131 2.06964 0.003412 -0.005046 0.012636
3.27688 9.26387 1.50852 0.006370 0.005830 -0.012571
3.21553 8.18439 8.12167 0.008786 0.001091 0.009373
4.09314 11.97195 12.52064 0.006075 -0.001444 -0.006477
7.18067 9.38084 12.70135 0.008631 -0.001997 -0.001967
17.04521 9.64221 15.36269 -0.006289 0.009182 0.011353
2.49680 12.28299 1.87410 0.002154 -0.003527 0.000763
4.32699 15.54877 14.73826 -0.011666 -0.003898 0.003147
3.59308 14.98384 10.45634 0.007583 0.012521 -0.010897
3.69768 13.42327 17.06626 0.008883 0.003969 0.009810
11.46433 5.54839 5.18084 -0.000604 0.005068 0.005510
11.79940 5.76230 12.45509 0.001552 -0.010811 0.005034
8.91039 3.10856 16.62794 0.008632 -0.009739 0.012947
9.62451 10.92036 6.32910 -0.001329 0.002241 0.005076
5.29270 7.00881 8.32779 -0.008009 -0.010781 0.014165
7.29844 7.33591 15.09228 0.016831 0.016387 -0.010756
6.03466 12.88163 10.28059 -0.011585 0.018502 0.008074
8.29007 12.76275 14.58730 -0.003961 -0.004955 -0.009929
15.12627 0.66859 5.33483 -0.006541 0.007702 -0.000662
16.31196 2.79032 2.37621 0.021483 0.011207 -0.010346
15.12628 2.47714 9.42940 0.002426 -0.005790 0.009685
11.59852 3.12980 7.43228 -0.000751 0.012484 0.003963
12.12023 0.48138 10.77612 0.002630 -0.001130 0.007133
14.36081 6.01071 13.76574 -0.004174 0.003723 -0.005412
13.21979 16.58242 15.35465 -0.007700 -0.015411 0.000692
15.04041 9.07490 12.08729 0.003847 0.009932 0.002276
10.81534 12.43631 0.53556 -0.006191 0.005112 0.008096
16.47800 14.62589 4.85877 0.017349 0.001965 -0.010812
13.71952 14.91944 1.45722 0.002979 0.003935 -0.003136
0.21303 14.76986 14.29236 0.001311 0.004125 0.002352
6.49536 4.21615 7.20230 -0.001460 0.000118 0.019163
7.38573 3.26293 6.01760 -0.003001 -0.002077 0.004865
7.49507 5.02505 5.98611 -0.004871 0.006667 0.005467
3.58263 3.13703 15.10796 0.001579 0.006513 -0.003806
2.49245 2.03555 14.22301 -0.020898 -0.006269 -0.006884
3.53900 1.40882 15.51948 -0.001709 -0.017093 0.004783
3.34910 7.08288 16.29483 -0.005249 0.017790 0.001050
2.51590 6.48414 14.82669 -0.010067 0.008936 -0.010467
3.56807 5.40377 15.78103 -0.001454 -0.001734 -0.006220
5.17097 8.96271 16.18572 0.000748 -0.001060 -0.002294
4.92535 10.71185 16.36518 -0.002710 0.008057 -0.003565
3.63514 9.68626 15.68309 -0.006112 -0.001712 -0.000678
0.39397 16.29289 6.39666 -0.001561 0.004281 -0.002625
2.07520 16.73245 6.75289 -0.003775 -0.002666 0.001412
1.70480 15.37166 5.66558 0.000301 -0.003740 -0.008225
6.23557 7.45239 3.55371 0.004549 -0.005651 0.006696
7.08680 6.76859 4.95022 -0.000783 0.000892 0.010064
7.98991 7.43519 3.57952 -0.003897 -0.004966 0.004014
6.97444 9.74462 16.15025 0.009182 0.007865 -0.001480
7.77784 10.56322 14.77934 0.004949 0.006964 -0.003518
8.64003 10.25493 16.28104 0.006301 0.010613 -0.000798
7.23984 14.87307 1.21205 -0.001647 -0.019925 0.001065
6.72968 16.57758 0.99490 0.008032 -0.002941 0.012616
8.46126 16.19386 1.32269 -0.003880 0.001158 0.004100
16.19220 16.00717 7.67690 -0.003465 0.013519 -0.001892
15.68713 16.77998 9.16744 -0.000103 0.009054 -0.010835
14.52736 16.58395 7.83816 0.004702 0.008336 -0.001299
12.24524 4.43386 2.49362 -0.002966 -0.003200 -0.004186
13.64372 5.55094 2.38020 0.004677 -0.014305 -0.010698
12.65493 5.19713 0.93633 0.001403 -0.003589 -0.004089
16.97439 15.80681 16.79160 0.004408 -0.006379 -0.002567
15.30266 15.18072 16.84930 0.005594 0.002530 -0.002915
15.75063 16.58817 0.64482 0.001913 -0.003496 -0.000444
14.28133 2.05320 12.57548 0.010905 -0.006784 -0.003632
13.45562 3.10544 13.75062 0.003848 0.003377 0.007571
12.50473 1.92795 12.82316 0.000585 -0.004582 -0.002680
0.93793 7.56625 4.65031 -0.009483 -0.006223 0.003945
1.39548 6.11285 3.73505 0.000936 -0.011161 -0.004624
16.94578 6.85419 3.48837 -0.008159 -0.002541 -0.009516
14.58110 9.95843 4.13211 -0.008098 0.015780 -0.000695
15.37574 8.42168 4.53714 0.011200 0.014193 0.008190
14.62158 9.38974 5.81521 -0.005812 0.009921 0.011739
11.36534 14.44172 10.25539 0.000062 0.007451 0.007333
10.39835 12.98360 10.09712 0.001091 -0.010007 0.004120
10.44943 13.82508 11.64200 -0.005497 0.007317 0.010311
15.69915 13.98334 2.26674 0.001814 0.009303 -0.006775
16.04709 12.37673 2.93482 0.000467 -0.010742 0.000194
14.59603 12.61845 1.95299 -0.007083 -0.009197 -0.006646
13.41708 14.49390 12.70852 -0.002602 -0.009750 -0.008759
13.03229 16.20324 12.96530 -0.002006 0.012962 0.002960
11.79969 15.10923 12.34246 -0.013636 -0.003617 -0.002587
3.47452 11.71962 6.29788 0.002075 0.013401 -0.006448
5.24678 11.66825 6.11400 -0.001287 0.017214 -0.004755
4.50621 11.52640 7.72791 -0.001531 0.022567 -0.014440
9.17687 8.10147 9.42053 -0.005806 -0.009610 0.003086
8.09307 9.22804 8.57800 -0.003190 -0.022604 0.003373
7.49504 8.26528 9.94954 0.001533 -0.007433 0.003251
13.36103 16.52775 4.03643 0.013122 -0.012319 -0.000607
14.23817 17.11089 2.60973 0.018365 -0.003380 -0.009062
12.98306 0.90010 3.37804 -0.000411 -0.012265 -0.010448
13.68496 3.96956 6.20437 -0.002053 0.001521 0.017255
13.68534 4.77355 4.63520 0.002852 0.002893 0.003174
12.90250 3.18496 4.80668 -0.009190 -0.012573 0.004524
15.82537 6.71730 7.02003 -0.004535 0.004728 0.009733
11.00778 6.36891 8.15071 0.001372 -0.001415 -0.006243
0.67921 9.26297 8.94802 -0.011392 -0.015968 0.001042
16.11877 11.92090 11.11281 -0.003615 0.002218 -0.011209
10.12681 9.23562 13.40822 0.004347 0.003099 -0.001621
9.12800 6.46963 16.41782 0.003700 -0.003930 0.000289
15.02625 6.95749 0.63690 0.006542 -0.011626 -0.001576
10.67009 7.74788 15.43683 0.003812 0.004098 -0.009592
12.04857 7.12089 14.47785 0.005579 0.006076 0.003238
10.89413 5.98498 15.21057 0.010830 0.008827 0.005177
-----------------------------------------------------------------------------------
total drift: 0.052948 -0.080157 0.077113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8350020459 eV
energy without entropy= -2278.8586766411 energy(sigma->0) = -2278.84289358
d Force = 0.2973308E-02[ 0.582E-03, 0.536E-02] d Energy = 0.3000102E-02-0.268E-04
d Force =-0.1141788E+02[-0.114E+02,-0.114E+02] d Ewald =-0.1141788E+02-0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.003000 1 .order -0.002973 -0.005365 -0.000582
(g-gl).g = 0.837E-02 g.g = 0.847E-02 gl.gl = 0.960E-02
g(Force) = 0.847E-02 g(Stress)= 0.000E+00 ortho = 0.118E-03
gamma = 0.87185
trial = 0.62588
opt step = 0.70200 (harmonic = 0.70200) maximal distance =0.00274043
next E = -2278.835011 (d E = -0.00301)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1645288E-04 (-0.1260949E-02)
number of electron 1204.0000239 magnetization
augmentation part 54.0108944 magnetization
free energy = -0.227883502174E+04 energy without entropy= -0.227885868351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2585517E-04 (-0.3122875E-04)
number of electron 1204.0000239 magnetization
augmentation part 54.0107468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
0.9568
free energy = -0.227883504760E+04 energy without entropy= -0.227885871896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3485955E-05 (-0.6731370E-06)
number of electron 1204.0000239 magnetization
augmentation part 54.0107468 magnetization
free energy = -0.227883504411E+04 energy without entropy= -0.227885872294E+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 -89.5333 2 -90.0157 3 -90.3217 4 -88.7168 5 -89.6770
6 -88.9409 7 -90.0541 8 -89.3053 9 -89.2906 10 -88.8739
11 -89.1049 12 -88.8904 13 -89.4403 14 -88.7679 15 -88.6298
16 -89.9117 17 -89.9493 18 -90.1829 19 -91.0487 20 -89.6314
21 -88.7011 22 -89.5235 23 -89.0529 24 -88.2158 25 -90.1666
26 -89.0860 27 -89.3376 28 -90.1064 29 -89.1472 30 -89.2150
31 -87.7158 32 -89.1755 33 -89.3722 34 -89.1701 35 -90.0396
36 -88.8818 37 -88.5878 38 -89.3102 39 -88.0013 40 -90.7020
41 -91.4114 42 -90.9942 43 -90.1562 44 -89.0304 45 -89.9125
46 -89.2383 47 -90.1505 48 -88.5799 49 -90.5347 50 -89.1830
51 -88.9222 52 -89.3434 53 -88.5956 54 -89.4024 55 -89.4973
56 -89.2994 57 -89.2710 58 -89.0111 59 -89.0818 60 -89.4285
61 -89.5047 62 -89.5167 63 -89.7523 64 -89.8224 65 -88.0944
66 -90.4523 67 -90.2394 68 -89.3381 69 -89.8541 70 -54.0759
71 -54.2850 72 -52.8793 73 -53.4478 74 -52.8843 75 -53.3543
76 -53.1069 77 -53.1022 78 -54.7796 79 -52.7591 80 -53.0032
81 -53.3961 82 -53.2695 83 -52.9450 84 -52.8705 85 -53.1200
86 -53.2384 87 -52.2863 88 -52.5055 89 -53.6969 90 -53.1128
91 -52.8322 92 -53.4128 93 -51.9065 94 -53.4109 95 -54.2360
96 -52.8878 97 -53.4471 98 -53.1421 99 -53.4043 100 -53.2980
101 -54.4123 102 -53.1821 103 -53.1241 104 -53.1678 105 -53.4036
106 -53.3745 107 -52.5967 108 -52.8984 109 -52.7417 110 -52.5547
111 -53.1580 112 -52.4436 113 -51.6287 114 -54.5747 115 -52.8638
116 -53.7807 117 -53.1990 118 -52.6769 119 -53.3734 120 -52.9003
121 -52.8110 122 -53.1781 123 -52.6822 124 -53.1496 125 -52.6588
126 -53.6280 127 -53.4102 128 -54.0919 129 -75.3369 130 -75.0651
131 -75.3209 132 -75.4581 133 -75.1002 134 -75.4059 135 -74.9425
136 -75.2578 137 -75.7291 138 -76.5250 139 -75.2042 140 -74.9498
141 -75.5816 142 -75.5841 143 -74.6428 144 -75.7033 145 -75.9986
146 -75.6746 147 -76.0026 148 -77.3117 149 -76.1036 150 -75.5648
151 -75.5547 152 -75.3586 153 -75.1569 154 -75.2348 155 -75.5687
156 -75.5661 157 -75.3083 158 -75.6558 159 -75.5935 160 -75.4705
161 -74.4139 162 -75.1936 163 -71.5540 164 -74.4604 165 -75.0102
166 -75.0113 167 -75.3544 168 -74.8597 169 -75.4181 170 -75.0293
171 -75.2678 172 -74.9214 173 -75.2882 174 -74.9456 175 -75.1668
176 -75.1525 177 -74.6954 178 -73.4979 179 -76.0808 180 -76.0292
181 -76.1229 182 -77.2879 183 -75.6686 184 -75.5596 185 -75.2190
186 -75.4364 187 -75.1201 188 -75.4067 189 -74.2108 190 -75.8608
191 -76.5298 192 -75.7444 193 -74.9216 194 -75.5237 195 -75.0552
196 -75.4228 197 -75.5006 198 -75.4453 199 -75.5305 200 -75.3903
201 -75.2922 202 -75.1396 203 -75.5049 204 -75.4258 205 -75.4563
206 -75.3870 207 -75.1935 208 -75.6513 209 -75.6173 210 -75.4116
211 -75.4526 212 -75.5420 213 -75.3941 214 -75.3551 215 -75.5549
216 -75.1863 217 -36.7851 218 -35.8453 219 -35.1727 220 -37.0085
221 -35.7866 222 -37.1009 223 -35.1816 224 -35.0800 225 -35.4838
226 -34.9520 227 -34.0189 228 -35.3153 229 -37.6314 230 -35.2625
231 -35.4541 232 -35.4332 233 -36.6766 234 -36.6651 235 -35.6317
236 -36.0334 237 -35.4360 238 -37.6793 239 -38.0002 240 -36.9509
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276 -37.2099 277 -36.8562 278 -37.2488 279 -36.9783 280 -37.0812
281 -36.5218 282 -36.6462 283 -37.2699 284 -37.1025 285 -36.7662
286 -36.8373 287 -36.8525 288 -37.1313 289 -36.1949 290 -36.6471
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301 -37.1431 302 -37.3000 303 -37.0414 304 -37.0248 305 -37.2025
306 -37.4349 307 -37.1862 308 -36.5987 309 -36.5710 310 -36.6870
311 -36.7934 312 -36.7477 313 -36.8202 314 -36.6154 315 -36.6352
316 -36.6712 317 -36.3386 318 -36.2079 319 -36.5340 320 -37.0832
321 -36.9854 322 -37.1639 323 -36.3591 324 -36.4685 325 -36.4355
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331 -38.0701 332 -36.8741 333 -36.7363 334 -36.8534 335 -37.5993
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376 -38.9704 377 -39.7753 378 -36.3596 379 -36.5237 380 -36.2191
E-fermi : 0.7729 XC(G=0): -7.1785 alpha+bet : -6.6242
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5075.76689 -8274.18027 -4967.12677 660.21664 -1758.16516 937.09873
Hartree 13115.87194 10483.15735 12514.76557 427.13162 -1758.96203 448.22702
E(xc) -4965.59040 -4967.13604 -4964.28871 1.45991 0.59380 1.38824
Local -22987.95888-17200.22713-22417.18187 -1053.44662 3570.11622 -1310.34768
n-local -579.27863 -581.62930 -544.82287 -12.45121 -3.86785 6.68396
augment 254.86720 256.38839 246.18026 0.63834 -2.26927 -5.07423
Kinetic 19035.40313 19106.24916 18896.88151 -20.29984 -37.19989 -105.06615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -197.8450030 -172.7703123 -230.9853465 3.2488237 10.2458260 -27.0901065
in kB -62.5283881 -54.6035986 -73.0023057 1.0267821 3.2381661 -8.5617563
external PRESSURE = -63.3780975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
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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-----------------------------------------------------------------------------------------------
-.170E+02 0.182E+02 0.296E+02 0.995E-12 -.194E-11 0.109E-11 0.171E+02 -.183E+02 -.295E+02 0.219E-01 0.313E-01 0.268E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68350 1.48854 17.06899 -0.003211 0.002446 -0.000779
4.51268 1.48356 6.59056 0.001728 -0.008027 0.004427
16.87448 4.74870 0.68545 0.002667 -0.017747 0.014445
5.33424 4.14238 5.05737 0.016018 0.001804 0.005812
1.69999 1.82128 9.00911 -0.003368 0.001394 -0.014129
4.82074 1.80568 13.45367 -0.007377 -0.006407 0.032749
1.64008 4.68455 10.60869 -0.006173 -0.013086 -0.008156
4.62709 4.63643 11.99466 -0.001316 -0.003569 -0.003134
0.30246 7.91945 17.00813 0.002637 -0.013969 0.013982
4.34701 7.16190 6.14850 -0.002397 0.000863 -0.005969
1.16364 10.28522 2.23049 0.002478 0.003575 -0.008383
4.20973 9.52895 3.76339 0.006739 0.004515 0.004449
1.47983 6.47480 7.93850 -0.015036 -0.013306 -0.007812
4.95638 6.87314 14.42318 -0.022602 0.003970 -0.002904
5.08362 10.02662 13.85888 0.000313 -0.009947 0.016465
1.38192 13.31763 0.05245 0.000843 0.002653 0.009026
4.49132 13.84799 7.05355 -0.003661 0.008026 -0.010337
1.69095 15.96158 2.19311 -0.003416 -0.002145 0.005816
4.13578 16.06696 4.65572 -0.006673 0.003759 -0.002135
1.47516 14.66761 7.97735 0.003798 0.014964 -0.009934
4.43378 13.08880 14.78539 0.017075 -0.009818 0.010319
1.60866 16.26851 10.72208 -0.000570 0.001364 -0.004521
4.64792 15.95124 12.37655 -0.000027 0.005155 -0.007294
6.90872 2.11482 15.69272 -0.010012 -0.009941 -0.021760
9.98163 1.60318 6.53821 0.000393 -0.013171 -0.003713
7.06020 5.26183 2.94763 -0.014692 -0.003511 0.002472
9.74456 4.08184 4.28466 -0.004748 -0.007382 0.005659
7.27191 1.46337 8.43523 -0.005417 -0.001080 -0.020326
9.88249 2.04507 14.61600 -0.012943 -0.025509 0.035531
7.52269 4.35498 9.99281 -0.028648 -0.000153 -0.037068
9.80664 4.38899 12.43567 -0.006436 0.012832 0.038540
7.22279 7.03702 0.33175 0.013057 0.003072 0.013504
9.98287 7.38369 5.65682 0.005756 0.009341 0.015089
6.98676 9.92908 2.01659 0.002137 0.033159 -0.026113
9.74112 10.21307 3.88705 -0.004555 0.003224 -0.002962
7.64924 6.88484 7.90243 0.011111 0.003525 0.007841
7.63818 11.23146 11.31732 0.022392 0.025005 0.010189
10.27049 11.43320 12.86439 0.014158 0.031171 -0.001293
7.18712 12.24870 16.60461 0.012900 0.013603 -0.001500
10.24573 13.31659 6.58794 0.003237 0.017493 -0.005659
7.11940 16.04504 3.33651 0.003148 0.002633 -0.020526
9.99341 16.06491 4.70304 0.014124 -0.004117 -0.011584
7.47162 13.71556 8.62090 -0.000367 -0.006892 -0.000848
10.22718 13.85609 14.77208 -0.000181 -0.025228 0.007976
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7.77787 10.56336 14.77928 0.005207 0.006245 -0.003539
8.64010 10.25516 16.28108 0.006609 0.009741 -0.001096
7.23984 14.87313 1.21210 -0.001852 -0.022509 0.000036
6.72963 16.57756 0.99492 0.008829 -0.003403 0.012966
8.46125 16.19383 1.32271 -0.002797 0.001426 0.003645
16.19232 16.00736 7.67677 -0.005001 0.014129 -0.000893
15.68715 16.78010 9.16744 -0.000201 0.008688 -0.010795
14.52733 16.58410 7.83813 0.004293 0.007615 -0.001324
12.24521 4.43384 2.49361 -0.003550 -0.003208 -0.003983
13.64390 5.55074 2.38017 0.003254 -0.014686 -0.011462
12.65495 5.19701 0.93623 0.000893 -0.002932 -0.004199
16.97440 15.80685 16.79153 0.005865 -0.007401 -0.002120
15.30253 15.18071 16.84918 0.007461 0.004133 -0.002303
15.75064 16.58815 0.64485 0.002037 -0.003787 -0.000236
14.28138 2.05330 12.57537 0.011374 -0.007863 -0.002980
13.45564 3.10545 13.75068 0.004013 0.003118 0.007806
12.50468 1.92801 12.82309 0.001355 -0.005192 -0.002089
0.93788 7.56614 4.65049 -0.010396 -0.007975 0.002106
1.39554 6.11282 3.73500 0.000623 -0.011395 -0.004745
16.94572 6.85409 3.48837 -0.008854 -0.001933 -0.010924
14.58108 9.95851 4.13211 -0.008785 0.016166 -0.000750
15.37595 8.42180 4.53716 0.009922 0.016934 0.009366
14.62159 9.38984 5.81527 -0.007200 0.009905 0.013314
11.36549 14.44170 10.25539 -0.001447 0.006785 0.008226
10.39839 12.98355 10.09716 0.000238 -0.010030 0.003702
10.44942 13.82504 11.64210 -0.005902 0.007875 0.010405
15.69919 13.98337 2.26669 0.001052 0.007949 -0.006326
16.04709 12.37676 2.93487 0.000555 -0.011310 -0.000376
14.59596 12.61847 1.95301 -0.007479 -0.010195 -0.008045
13.41711 14.49393 12.70842 -0.003203 -0.010090 -0.008566
13.03231 16.20321 12.96528 -0.002299 0.013394 0.003362
11.79966 15.10927 12.34239 -0.014974 -0.004180 -0.002090
3.47448 11.71980 6.29781 0.001998 0.012938 -0.006731
5.24682 11.66850 6.11395 -0.001143 0.016514 -0.005269
4.50622 11.52667 7.72792 -0.001714 0.022379 -0.015585
9.17689 8.10143 9.42058 -0.004989 -0.010013 0.003540
8.09302 9.22789 8.57787 -0.002995 -0.025035 0.005187
7.49503 8.26520 9.94958 0.000925 -0.007380 0.004505
13.36109 16.52769 4.03644 0.013770 -0.012804 -0.000403
14.23820 17.11087 2.60965 0.021046 -0.003425 -0.009711
12.98297 0.90005 3.37799 0.000970 -0.015185 -0.011204
13.68500 3.96951 6.20443 -0.002846 0.001995 0.019168
13.68542 4.77351 4.63515 0.002394 0.001082 0.004787
12.90245 3.18492 4.80670 -0.009690 -0.012705 0.004914
15.82537 6.71724 7.01999 -0.004221 0.006689 0.012464
11.00771 6.36894 8.15071 0.001381 -0.001832 -0.006406
0.67933 9.26286 8.94792 -0.013272 -0.017252 0.001909
16.11875 11.92086 11.11288 -0.004264 0.003210 -0.014153
10.12687 9.23585 13.40816 0.004285 0.004416 -0.000248
9.12793 6.46962 16.41788 0.003774 -0.003515 0.000909
15.02607 6.95753 0.63692 0.011122 -0.014876 -0.003335
10.66997 7.74794 15.43679 0.005366 0.002867 -0.010159
12.04859 7.12090 14.47789 0.006732 0.006711 0.001744
10.89415 5.98492 15.21069 0.011962 0.011889 0.004707
-----------------------------------------------------------------------------------
total drift: 0.057149 -0.077546 0.074947
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.8350441123 eV
energy without entropy= -2278.8587229354 energy(sigma->0) = -2278.84293705
d Force = 0.4220390E-04[ 0.137E-04, 0.708E-04] d Energy = 0.4206637E-04 0.138E-06
d Force =-0.1389337E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1389337E+01 0.526E-06
--------------------------------------------------------------------------------------------------------
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----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1133932E-02 (-0.6559208E-01)
number of electron 1204.0000236 magnetization
augmentation part 54.0084148 magnetization
free energy = -0.227883618153E+04 energy without entropy= -0.227885983375E+04
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----------------------------------------- Iteration 14( 2) ---------------------------------------