vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.21 23:05:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 1251 (LKU-53) GPU (test-2)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 1251 (LKU-53) GPU (test-2)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.040 0.086 0.995- 218 1.48 137 1.68 71 1.95 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.69 73 1.93
3 0.984 0.275 0.040- 217 1.48 229 1.62 138 1.65 71 1.88
4 0.311 0.240 0.295- 130 1.68 129 1.68 107 1.84 72 1.87
5 0.099 0.106 0.525- 131 1.65 132 1.65 134 1.66 73 1.93
6 0.281 0.105 0.785- 165 1.64 133 1.64 153 1.64 108 1.85
7 0.096 0.272 0.619- 134 1.65 142 1.65 136 1.66 194 1.68
8 0.270 0.269 0.699- 133 1.65 135 1.66 136 1.70 74 1.89
9 0.018 0.460 0.992- 221 1.48 138 1.76 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.89 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.93 82 1.94 75 1.95
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.67 76 1.93
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.69 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.74 110 1.91 79 1.94 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.78 82 1.94 85 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.70 184 1.70 124 1.85
18 0.099 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.97
19 0.241 0.932 0.271- 147 1.64 145 1.65 149 1.69 148 1.70
20 0.086 0.851 0.465- 152 1.64 151 1.69 150 1.70 111 1.86
21 0.258 0.759 0.862- 189 1.65 79 1.96 83 1.99 85 2.01
22 0.094 0.944 0.625- 132 1.66 213 1.67 152 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.66 154 1.68 84 1.88 83 1.95
24 0.403 0.123 0.915- 224 1.50 223 1.50 165 1.65 88 1.86
25 0.582 0.093 0.381- 158 1.66 156 1.68 180 1.70 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.68 157 1.68 112 1.84
27 0.568 0.237 0.250- 225 1.49 157 1.66 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.65 158 1.67 159 1.68
29 0.576 0.119 0.852- 161 1.65 187 1.67 196 1.73 88 1.85
30 0.439 0.253 0.583- 164 1.64 162 1.68 172 1.69 74 1.92
31 0.572 0.255 0.725- 163 1.57 161 1.74 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.70 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.65 167 1.67 86 1.91
34 0.407 0.576 0.118- 178 1.61 140 1.67 168 1.69 170 1.70
35 0.568 0.593 0.227- 170 1.66 167 1.68 169 1.69 89 2.16
36 0.446 0.400 0.461- 171 1.67 172 1.67 125 1.85 90 1.94
37 0.446 0.652 0.660- 226 1.48 176 1.67 80 1.95 92 1.96
38 0.599 0.663 0.750- 174 1.64 173 1.64 176 1.65 175 1.66
39 0.419 0.711 0.968- 227 1.52 189 1.75 113 1.92 178 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 1.64 179 1.65 181 1.67 182 1.71
43 0.436 0.796 0.503- 186 1.65 184 1.73 183 1.73 92 1.95
44 0.597 0.804 0.861- 185 1.66 216 1.68 174 1.69 93 1.85
45 0.429 0.941 0.618- 154 1.64 188 1.65 160 1.65 186 1.65
46 0.559 0.962 0.759- 228 1.47 185 1.65 187 1.65 188 1.66
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 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.86 94 1.88 95 1.97
51 0.753 0.105 0.523- 193 1.66 96 1.92 98 1.93 97 2.00
52 0.901 0.009 0.908- 212 1.69 137 1.70 117 1.86 100 1.89
53 0.760 0.225 0.667- 193 1.67 195 1.74 118 1.87 87 1.87
54 0.927 0.292 0.715- 230 1.49 195 1.68 194 1.71 99 1.99
55 0.774 0.468 0.989- 198 1.64 207 1.64 197 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 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.66 200 1.66 120 1.86
59 0.892 0.476 0.839- 206 1.69 102 1.91 81 1.91 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.89
61 0.871 0.657 0.755- 204 1.67 203 1.67 205 1.68 102 1.89
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 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.73 126 1.87 105 1.90
65 0.837 0.782 0.251- 235 1.49 237 1.49 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.67 211 1.68 209 1.74
67 0.913 0.775 0.891- 203 1.67 215 1.71 155 1.74 106 1.96
68 0.795 0.920 0.623- 214 1.71 211 1.72 123 1.87 98 1.92
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.97 1 1.99
71 0.053 0.199 0.001- 274 1.11 239 1.11 3 1.88 1 1.95
72 0.235 0.317 0.314- 275 1.10 240 1.10 4 1.87 10 1.89
73 0.188 0.125 0.459- 241 1.11 276 1.11 5 1.93 2 1.93
74 0.339 0.293 0.617- 242 1.11 277 1.11 8 1.89 30 1.92
75 0.994 0.531 0.073- 243 1.10 278 1.11 9 1.91 11 1.95
76 0.162 0.537 0.146- 244 1.11 279 1.11 12 1.93 11 1.93
77 0.165 0.441 0.424- 245 1.11 280 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.10 220 1.10 373 1.11 144 1.43
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.94 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.12 37 1.95 15 1.97
81 0.989 0.496 0.891- 248 1.10 283 1.11 9 1.90 59 1.91
82 0.085 0.701 0.091- 249 1.10 284 1.11 16 1.94 11 1.94
83 0.281 0.864 0.816- 250 1.11 285 1.11 23 1.95 21 1.99
84 0.184 0.894 0.663- 286 1.10 251 1.11 22 1.87 23 1.88
85 0.178 0.757 0.947- 252 1.11 287 1.11 16 1.94 21 2.01
86 0.612 0.336 0.275- 288 1.11 253 1.11 33 1.91 27 1.91
87 0.672 0.289 0.684- 254 1.10 289 1.11 53 1.87 31 1.95
88 0.500 0.170 0.909- 290 1.10 255 1.11 29 1.85 24 1.86
89 0.592 0.668 0.325- 256 1.11 291 1.11 40 2.06 35 2.16
90 0.340 0.424 0.432- 292 1.11 257 1.11 36 1.94 10 1.94
91 0.380 0.394 0.912- 258 1.11 293 1.11 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 1.10 295 1.11 44 1.85 39 2.07
94 0.924 0.084 0.327- 261 1.10 296 1.11 50 1.88 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 1.11 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.87 51 1.92
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 1.92 51 1.93
99 0.898 0.370 0.797- 266 1.11 301 1.11 59 1.97 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 234 1.10 372 1.11 202 1.42
102 0.857 0.548 0.762- 303 1.10 268 1.11 61 1.89 59 1.91
103 0.688 0.696 0.015- 269 1.11 304 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 1.10 63 1.85 65 1.89
105 0.737 0.854 0.075- 271 1.11 306 1.11 64 1.90 62 1.93
106 0.957 0.839 0.807- 272 1.11 307 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 309 1.09 308 1.10 310 1.10 4 1.84
108 0.203 0.123 0.857- 313 1.10 312 1.10 311 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.09 315 1.10 316 1.10 14 1.86
110 0.276 0.572 0.917- 318 1.09 317 1.09 319 1.11 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.10 322 1.10 20 1.86
112 0.414 0.398 0.225- 323 1.09 324 1.09 325 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
114 0.433 0.924 0.090- 330 1.10 331 1.10 329 1.13 41 1.81
115 0.908 0.975 0.471- 332 1.09 333 1.10 334 1.10 48 1.87
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.10 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.09 340 1.10 52 1.86
118 0.779 0.152 0.745- 341 1.10 343 1.10 342 1.10 53 1.87
119 0.033 0.384 0.247- 345 1.10 346 1.10 344 1.10 56 1.86
120 0.886 0.548 0.285- 348 1.10 347 1.10 349 1.10 58 1.86
121 0.645 0.786 0.629- 352 1.09 350 1.09 351 1.11 60 1.89
122 0.889 0.759 0.158- 354 1.10 355 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- 360 1.10 359 1.10 361 1.10 17 1.85
125 0.475 0.479 0.528- 364 1.10 363 1.10 362 1.10 36 1.85
126 0.773 0.993 0.181- 366 1.10 365 1.10 367 1.10 64 1.87
127 0.802 0.220 0.299- 368 1.10 369 1.10 370 1.10 50 1.86
128 0.666 0.403 0.896- 378 1.10 380 1.10 379 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.65 4 1.68
130 0.337 0.249 0.201- 26 1.68 4 1.68
131 0.021 0.099 0.469- 5 1.65 48 1.68
132 0.106 0.030 0.585- 5 1.65 22 1.66
133 0.279 0.176 0.720- 6 1.64 8 1.65
134 0.090 0.183 0.583- 7 1.65 5 1.66
135 0.291 0.328 0.773- 8 1.66 14 1.69
136 0.175 0.280 0.674- 7 1.66 8 1.70
137 0.953 0.081 0.951- 1 1.68 52 1.70
138 0.981 0.365 0.006- 3 1.65 9 1.76
139 0.252 0.482 0.286- 12 1.67 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 1.65
143 0.280 0.483 0.792- 14 1.68 15 1.74
144 0.006 0.429 0.478- 78 1.43 13 1.67
145 0.250 0.855 0.328- 19 1.65 17 1.70
146 0.097 0.860 0.056- 18 1.68 16 1.78
147 0.239 0.008 0.329- 19 1.64 2 1.69
148 0.328 0.936 0.225- 41 1.58 19 1.70
149 0.176 0.928 0.197- 19 1.69 18 1.79
150 0.181 0.822 0.464- 17 1.69 20 1.70
151 0.014 0.786 0.449- 63 1.68 20 1.69
152 0.066 0.885 0.552- 20 1.64 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.768 0.953- 16 1.73 67 1.74
156 0.564 0.168 0.321- 25 1.68 27 1.70
157 0.490 0.250 0.195- 27 1.66 26 1.68
158 0.504 0.078 0.437- 25 1.66 28 1.67
159 0.347 0.072 0.433- 2 1.67 28 1.68
160 0.423 0.018 0.560- 28 1.65 45 1.65
161 0.594 0.167 0.772- 29 1.65 31 1.74
162 0.421 0.169 0.535- 28 1.63 30 1.68
163 0.536 0.314 0.785- 31 1.57
164 0.510 0.240 0.645- 30 1.64 31 1.75
165 0.367 0.105 0.828- 6 1.64 24 1.65
166 0.401 0.331 0.079- 26 1.67 32 1.70
167 0.574 0.507 0.273- 33 1.67 35 1.68
168 0.410 0.491 0.068- 32 1.67 34 1.69
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.66 34 1.70
171 0.505 0.407 0.384- 33 1.65 36 1.67
172 0.459 0.317 0.511- 36 1.67 30 1.69
173 0.591 0.586 0.806- 375 0.97 38 1.64
174 0.634 0.736 0.800- 38 1.64 44 1.69
175 0.662 0.639 0.680- 60 1.66 38 1.66
176 0.514 0.692 0.715- 38 1.65 37 1.67
177 0.516 0.404 0.003- 376 0.97 32 1.65
178 0.401 0.653 0.063- 34 1.61 39 1.94
179 0.600 0.852 0.325- 42 1.65 40 1.71
180 0.595 0.012 0.325- 42 1.64 25 1.70
181 0.624 0.935 0.186- 42 1.67 64 1.73
182 0.485 0.929 0.255- 41 1.58 42 1.71
183 0.515 0.780 0.442- 40 1.73 43 1.73
184 0.352 0.818 0.452- 17 1.70 43 1.73
185 0.571 0.880 0.807- 46 1.65 44 1.66
186 0.457 0.870 0.559- 43 1.65 45 1.65
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.65 46 1.66
189 0.339 0.738 0.912- 21 1.65 39 1.75
190 0.679 0.011 0.044- 47 1.68 64 1.68
191 0.772 0.133 0.029- 49 1.62 47 1.72
192 0.969 0.238 0.284- 56 1.65 50 1.66
193 0.737 0.177 0.585- 51 1.66 53 1.67
194 0.012 0.298 0.664- 7 1.68 54 1.71
195 0.847 0.276 0.661- 54 1.68 53 1.74
196 0.652 0.105 0.917- 47 1.65 29 1.73
197 0.833 0.435 0.057- 377 0.97 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.352- 63 1.65 58 1.66
200 0.025 0.616 0.217- 58 1.66 11 1.69
201 0.910 0.358 0.364- 371 0.98 56 1.65
202 0.655 0.455 0.388- 101 1.42 33 1.65
203 0.892 0.693 0.842- 61 1.67 67 1.67
204 0.949 0.674 0.701- 374 0.97 61 1.67
205 0.797 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.910- 55 1.65 59 1.69
207 0.712 0.399 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.67 63 1.69
209 0.685 0.778 0.437- 66 1.74 40 1.76
210 0.757 0.699 0.557- 66 1.66 60 1.67
211 0.789 0.852 0.550- 66 1.68 68 1.72
212 0.927 0.996 0.814- 69 1.69 52 1.69
213 0.029 0.947 0.698- 22 1.67 69 1.67
214 0.885 0.933 0.665- 69 1.68 68 1.71
215 0.829 0.788 0.942- 67 1.71 62 1.72
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.48
219 0.230 0.626 0.262- 12 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.940 0.511 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.50
224 0.347 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.49
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.025- 39 1.52
228 0.630 0.983 0.715- 46 1.47
229 0.897 0.241 0.027- 3 1.62
230 0.940 0.222 0.765- 54 1.49
231 0.036 0.557 0.351- 58 1.49
232 0.778 0.628 0.138- 57 1.49
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.426- 101 1.10
235 0.768 0.834 0.240- 65 1.49
236 0.033 0.906 0.181- 18 1.49
237 0.805 0.709 0.286- 65 1.49
238 0.053 0.059 0.143- 70 1.11
239 0.109 0.212 0.029- 71 1.11
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.570 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.11
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.11
247 0.339 0.561 0.681- 80 1.12
248 0.035 0.477 0.851- 81 1.10
249 0.050 0.734 0.134- 82 1.10
250 0.344 0.868 0.832- 83 1.11
251 0.159 0.843 0.694- 84 1.11
252 0.181 0.693 0.956- 85 1.11
253 0.627 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.10
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.649 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.10
261 0.981 0.064 0.304- 94 1.10
262 0.888 0.085 0.156- 95 1.10
263 0.850 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.929 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
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 1.10
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.11
289 0.688 0.335 0.726- 87 1.11
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 1.11
298 0.882 0.144 0.550- 96 1.11
299 0.676 0.182 0.433- 97 1.11
300 0.707 0.028 0.628- 98 1.11
301 0.837 0.349 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.10
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.11
307 0.013 0.857 0.833- 106 1.11
308 0.379 0.245 0.420- 107 1.10
309 0.431 0.189 0.351- 107 1.09
310 0.437 0.292 0.349- 107 1.10
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 1.09
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.920- 109 1.10
317 0.301 0.520 0.944- 110 1.09
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.914- 110 1.11
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.10
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.09
324 0.413 0.393 0.289- 112 1.09
325 0.466 0.432 0.209- 112 1.10
326 0.407 0.565 0.942- 113 1.09
327 0.453 0.613 0.862- 113 1.10
328 0.504 0.595 0.949- 113 1.10
329 0.422 0.863 0.071- 114 1.13
330 0.392 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.10
332 0.944 0.928 0.448- 115 1.09
333 0.915 0.973 0.535- 115 1.10
334 0.847 0.962 0.457- 115 1.10
335 0.714 0.257 0.145- 116 1.10
336 0.795 0.323 0.139- 116 1.10
337 0.738 0.302 0.055- 116 1.10
338 0.990 0.917 0.979- 117 1.09
339 0.892 0.880 0.983- 117 1.09
340 0.918 0.963 0.038- 117 1.10
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.10
343 0.729 0.112 0.748- 118 1.10
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.853 0.545 0.339- 120 1.10
350 0.663 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.11
352 0.609 0.802 0.679- 121 1.09
353 0.915 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.10
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.877 0.720- 123 1.08
359 0.203 0.680 0.367- 124 1.10
360 0.306 0.677 0.357- 124 1.10
361 0.263 0.668 0.451- 124 1.10
362 0.535 0.470 0.549- 125 1.10
363 0.472 0.536 0.500- 125 1.10
364 0.437 0.480 0.580- 125 1.10
365 0.779 0.959 0.235- 126 1.10
366 0.830 0.993 0.152- 126 1.10
367 0.757 0.053 0.197- 126 1.10
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.10
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.98
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 0.97
376 0.532 0.375 0.957- 177 0.97
377 0.876 0.404 0.037- 197 0.97
378 0.622 0.450 0.900- 128 1.10
379 0.703 0.413 0.844- 128 1.10
380 0.635 0.347 0.887- 128 1.10
LATTYP: Found a base centered orthorhombic cell.
ALAT = 24.1931281882
B/A-ratio = 1.0050125313
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( -0.0428750000, -17.1500000000, 0.0000000000)
A2 = ( 17.1500000000, 0.0428750000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1500000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5044.1693
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
position of ions in fractional coordinates (direct lattice)
0.039922050 0.086241060 0.995232770
0.263060950 0.085941960 0.384392440
0.983918620 0.275354900 0.040098630
0.311160680 0.240343950 0.294765150
0.099123350 0.105687730 0.525087640
0.281088840 0.104780230 0.784707670
0.095582810 0.272078990 0.618773330
0.269756110 0.269148410 0.699276130
0.017714660 0.459676120 0.991601180
0.253436300 0.415694760 0.358605540
0.067871810 0.596649970 0.130072650
0.245408870 0.553223270 0.219319750
0.086285820 0.375670070 0.462802180
0.288973360 0.398682350 0.841169140
0.296455540 0.581829700 0.808168100
0.080641520 0.772671430 0.002957050
0.261943620 0.803361840 0.411350100
0.098561560 0.926085390 0.128013800
0.241102070 0.932000280 0.271240630
0.086046110 0.850937450 0.465235610
0.258476000 0.759423130 0.862253180
0.093848140 0.943663500 0.625370960
0.271007680 0.925094980 0.721605880
0.402806620 0.122651130 0.915165300
0.582091060 0.093008660 0.381425990
0.411670810 0.305084800 0.171739880
0.568276530 0.236615300 0.249607330
0.423948750 0.084798510 0.491697710
0.576148160 0.118806920 0.852466100
0.438596940 0.252814370 0.582865790
0.571821780 0.254906890 0.725193250
0.421195450 0.408048190 0.019204780
0.582201610 0.428438800 0.330002720
0.407407250 0.576381360 0.117616080
0.567966850 0.592939170 0.226726050
0.446039360 0.399588370 0.460705350
0.445529370 0.651599550 0.659961850
0.598919450 0.663149170 0.750089860
0.419107590 0.710817750 0.968315950
0.597435380 0.772385110 0.384187780
0.415124290 0.931038480 0.194396080
0.582658400 0.931972180 0.274026550
0.435704200 0.795567590 0.502532090
0.596548510 0.803947020 0.861483690
0.429082040 0.941114460 0.618334740
0.559024560 0.962247530 0.758889760
0.719525400 0.067118400 0.974856870
0.931159060 0.076620730 0.439022400
0.820433570 0.189670550 0.086876020
0.897076360 0.174468060 0.271499610
0.753111130 0.104793960 0.522613610
0.901410590 0.008732060 0.908220730
0.759666510 0.225347000 0.666728880
0.927192740 0.292497630 0.715333830
0.773533100 0.467815520 0.989240000
0.991153250 0.321762650 0.325366350
0.707585210 0.615461160 0.089737680
0.979499430 0.601024680 0.301068660
0.891873120 0.476398950 0.839288770
0.720827650 0.707948560 0.647090690
0.870504130 0.657093210 0.754629880
0.736415010 0.791429840 0.981343240
0.935080480 0.762466800 0.396537550
0.697006450 0.948129830 0.117622630
0.837307680 0.782339360 0.251329690
0.768350130 0.772998080 0.495057280
0.913349340 0.774514300 0.890756390
0.795457210 0.919677680 0.622799630
0.943846400 0.930035640 0.742718210
0.079950540 0.033056150 0.090578940
0.052783850 0.199135800 0.000997780
0.235402130 0.316558320 0.313587310
0.188080800 0.124951760 0.459066710
0.339470050 0.292700560 0.617255060
0.994239630 0.531497120 0.073341150
0.162263320 0.537286840 0.145693790
0.165140210 0.441113660 0.423788150
0.999757620 0.489182480 0.535347630
0.232970590 0.673920510 0.790536640
0.376216770 0.590427010 0.725686260
0.988519690 0.495904510 0.891032880
0.084718210 0.701463850 0.090586380
0.281149910 0.863506240 0.816345210
0.183537700 0.894288680 0.662984930
0.177826060 0.756929130 0.947346720
0.611564840 0.335942130 0.275273440
0.672205910 0.288967330 0.683961590
0.499746980 0.170221050 0.909455740
0.592438110 0.668355070 0.324715830
0.339570770 0.424197840 0.431501750
0.379524150 0.393544080 0.911874970
0.402379290 0.715156180 0.575247850
0.514481620 0.751229420 0.906741500
0.924346270 0.083991990 0.327487140
0.891972700 0.148377520 0.159749220
0.855743020 0.135387600 0.491283450
0.679863330 0.117452490 0.432928610
0.741472010 0.007484960 0.577999070
0.898465410 0.369522220 0.797318760
0.792109670 0.021594710 0.906603550
0.686149850 0.407707570 0.448598630
0.856514770 0.548137710 0.761723070
0.687752720 0.696018960 0.015404210
0.909534850 0.832235700 0.318090190
0.737476220 0.854062750 0.074790330
0.956610970 0.838775800 0.806609850
0.397334990 0.242954410 0.358806900
0.203058700 0.123419560 0.856738760
0.200740040 0.373228120 0.899076900
0.275809580 0.571596430 0.916888080
0.081192810 0.922225570 0.383789320
0.414013580 0.398069220 0.225149650
0.446543660 0.611244050 0.925346640
0.432727450 0.924202290 0.090434440
0.908288720 0.975184840 0.470785470
0.762713530 0.276967320 0.108382490
0.927949710 0.932968720 0.981255340
0.778852970 0.151709220 0.744622640
0.032812590 0.384301830 0.247250250
0.886376480 0.547961250 0.284600940
0.644820710 0.785656800 0.628641940
0.888684080 0.759212080 0.157752660
0.749672100 0.890287870 0.717243020
0.258111690 0.697254410 0.393627670
0.474984490 0.478578220 0.528456810
0.773170520 0.992683270 0.181394670
0.802324500 0.220214340 0.298813320
0.665549940 0.402556000 0.895713100
0.272553360 0.153079420 0.315894250
0.337385300 0.249207960 0.201087690
0.021236770 0.099324790 0.469174200
0.106160910 0.030341700 0.584733630
0.278773730 0.175830260 0.720498990
0.089503270 0.183293770 0.582611990
0.290854290 0.327559600 0.773066090
0.174512720 0.280458150 0.673626650
0.952539570 0.081363390 0.951233010
0.981021870 0.365253090 0.005886070
0.252473950 0.482199950 0.286016480
0.328761160 0.565095370 0.173591140
0.056314940 0.312159470 0.396333260
0.109465980 0.331778860 0.544337050
0.279870370 0.483358860 0.792457320
0.005821440 0.428718940 0.478071780
0.250401970 0.854819020 0.327713410
0.096984800 0.860164710 0.055676240
0.238658430 0.008065150 0.329317780
0.328474340 0.936467750 0.224579500
0.176228570 0.927710370 0.197357260
0.180777410 0.821968160 0.464078160
0.014415940 0.785724640 0.448861920
0.066025020 0.885421290 0.552492520
0.267382520 0.018876200 0.744759290
0.346246210 0.916903540 0.659629610
0.992782070 0.767509880 0.953244230
0.564036580 0.168339030 0.320999410
0.489662520 0.250240110 0.194912920
0.504281220 0.078398670 0.436901310
0.346564030 0.072074980 0.433106140
0.422985290 0.017797810 0.560427080
0.594281250 0.167071680 0.771519180
0.421264200 0.169260660 0.535251070
0.535562170 0.314053100 0.785118680
0.510339150 0.239558630 0.644945030
0.366609340 0.104689650 0.827644650
0.401134860 0.331193070 0.078669650
0.574263460 0.506871330 0.272923740
0.410236880 0.491144570 0.068299010
0.636780240 0.602795580 0.157155470
0.483336950 0.588874350 0.180480830
0.505372270 0.406942370 0.383967330
0.459492110 0.317205460 0.511205490
0.591255140 0.586140940 0.806372830
0.633935780 0.736224350 0.800499080
0.661532670 0.638829850 0.679918770
0.514446640 0.692400300 0.714623500
0.516224180 0.403837500 0.003367070
0.401028900 0.652798530 0.063348920
0.599799890 0.852254490 0.324992460
0.594974600 0.012114770 0.325017270
0.623823760 0.934652100 0.185808420
0.485101130 0.928802970 0.254703310
0.515490360 0.779879060 0.442475530
0.351546430 0.817978560 0.451623640
0.571242040 0.880125020 0.807026460
0.456936810 0.870423730 0.558891890
0.545824860 0.030665780 0.824887320
0.491009310 0.954422460 0.690638620
0.338627830 0.738157480 0.911711590
0.679269850 0.010948360 0.044192830
0.771856310 0.133205940 0.028698030
0.968980160 0.237998050 0.284083190
0.737176040 0.177316440 0.585205320
0.012391710 0.297900220 0.664132150
0.847317850 0.275794740 0.661436060
0.652324840 0.105039880 0.917103660
0.833130190 0.434676620 0.057008190
0.727007230 0.539884230 0.031711920
0.959010180 0.680985300 0.351514060
0.024800810 0.615700270 0.216648570
0.910498260 0.357679620 0.363599560
0.654744690 0.454787010 0.387678630
0.891542510 0.693132030 0.842312340
0.949432980 0.673773320 0.700693730
0.797148440 0.702387160 0.708325210
0.824077190 0.487169180 0.909662190
0.712010360 0.398515100 0.965376880
0.850859490 0.754617230 0.446757610
0.684982730 0.777845820 0.437437140
0.756737940 0.699124750 0.556794320
0.789134770 0.851791840 0.549629410
0.926576180 0.996238070 0.813723990
0.028694240 0.946842630 0.697519220
0.884545770 0.933300660 0.664695280
0.828875780 0.788311180 0.942032870
0.674586310 0.827289080 0.915962710
0.987129720 0.280079040 0.126316100
0.096069520 0.056945700 0.936887030
0.229912730 0.626316530 0.262198660
0.012869900 0.466632340 0.594057540
0.102612080 0.445046980 0.993805730
0.939580660 0.511212640 0.534525640
0.407916750 0.047015030 0.958908620
0.346582390 0.173125970 0.959220390
0.625337820 0.199853450 0.194978860
0.487566890 0.589555680 0.617028830
0.411434790 0.779029620 0.024569110
0.629806670 0.983226400 0.715273410
0.896991160 0.240755380 0.027454060
0.940335310 0.222027030 0.764644190
0.035626300 0.556965440 0.350825700
0.778405450 0.627525530 0.138201170
0.709111990 0.446592180 0.494156630
0.734635850 0.371607000 0.426485310
0.768060920 0.833801740 0.240203420
0.032795660 0.905921060 0.180890000
0.805444970 0.709408680 0.286458080
0.053426130 0.059152650 0.143391850
0.109198230 0.212446380 0.029383630
0.190611140 0.289528550 0.350952870
0.163819670 0.174988180 0.426012800
0.350369860 0.355894760 0.624232950
0.947272300 0.570318220 0.052493580
0.141311120 0.476725000 0.152945960
0.131176020 0.483701760 0.389135290
0.170371450 0.661939930 0.800091040
0.339359390 0.560702580 0.681158820
0.035490570 0.476978400 0.851130410
0.050038390 0.734132930 0.133989690
0.343769950 0.868071360 0.831543560
0.158757990 0.843490800 0.694126570
0.181168110 0.692833370 0.956022430
0.627177400 0.355791690 0.215724880
0.660250500 0.320128380 0.628832700
0.494004490 0.227680590 0.880036800
0.653697290 0.648704080 0.331009630
0.342632090 0.488612590 0.437968950
0.398111590 0.332069160 0.903479840
0.375443260 0.668381950 0.539620440
0.548261080 0.696685810 0.913428940
0.980945270 0.063768790 0.304114880
0.887604530 0.084567330 0.156015620
0.850369190 0.195267040 0.468465260
0.720063220 0.105652120 0.383671630
0.698218060 0.975224810 0.542459940
0.928562010 0.340219080 0.846584850
0.779691020 0.052957170 0.851806820
0.792884800 0.537250050 0.761891400
0.675905020 0.662402810 0.961646990
0.883992610 0.885619020 0.342470890
0.723737220 0.809941530 0.119647660
0.973861530 0.790780660 0.767062340
0.138612310 0.060666010 0.088230610
0.061459940 0.212561480 0.938474240
0.205929230 0.327893340 0.257528570
0.229323250 0.152380170 0.500657550
0.305340560 0.288087450 0.562629010
0.966394490 0.497581380 0.120530870
0.191042800 0.537417900 0.087852530
0.187489410 0.475253260 0.473681000
0.238513700 0.694864460 0.729995010
0.418624550 0.543968320 0.740711180
0.994009640 0.560060700 0.895599990
0.145642860 0.712803160 0.109247970
0.252478590 0.902539270 0.859280820
0.209461250 0.869003330 0.609662730
0.215561140 0.779048830 0.995132320
0.668582890 0.321666580 0.302013080
0.687906600 0.334910860 0.726318280
0.519519560 0.180653450 0.969745860
0.561167120 0.633171260 0.368895430
0.308670300 0.406574380 0.485611090
0.425540900 0.425838120 0.880012750
0.351837010 0.747530600 0.599368280
0.483458600 0.740575880 0.850720260
0.882007210 0.038099230 0.311211730
0.951286530 0.161897280 0.138636740
0.881908770 0.143822700 0.549790050
0.676345490 0.182043530 0.433485490
0.706551040 0.028214160 0.628298770
0.837385460 0.348506990 0.802666340
0.770873580 0.961617050 0.895220060
0.876969920 0.526098110 0.704728160
0.630546970 0.721844820 0.031094910
0.960848860 0.848823940 0.283326840
0.800076300 0.865646380 0.085042140
0.012568320 0.857101010 0.833275380
0.378734980 0.244641120 0.419893640
0.430636290 0.189018410 0.350838040
0.437191230 0.291787760 0.349091860
0.208757560 0.182463580 0.881087640
0.145380210 0.118082820 0.829278520
0.206254560 0.081534920 0.905020530
0.195257770 0.411046250 0.950236960
0.146750180 0.376138890 0.864599160
0.208027530 0.313038340 0.920290440
0.301435790 0.519654020 0.943847150
0.287157390 0.621682710 0.954396600
0.211980780 0.561912570 0.914407220
0.022952320 0.945494340 0.372918380
0.120969290 0.971224340 0.393586570
0.099393220 0.891749290 0.330316210
0.363592090 0.432818830 0.207293540
0.413226860 0.392819370 0.288598550
0.465917180 0.431821970 0.208795780
0.406593600 0.564791690 0.941615340
0.453490950 0.612698370 0.861781720
0.503746320 0.594570840 0.949314390
0.422143630 0.862557340 0.070612100
0.392430540 0.962037440 0.057978290
0.493381890 0.939666980 0.077115130
0.944107290 0.928095400 0.447738170
0.914667380 0.973386130 0.534585960
0.847069000 0.961943780 0.457059430
0.714007410 0.257160360 0.145441850
0.795378030 0.322650800 0.138925020
0.737820780 0.301808220 0.054678890
0.989782210 0.916978940 0.979182660
0.892363300 0.880363040 0.982695370
0.918359380 0.962585220 0.037575720
0.832747540 0.118814260 0.733405220
0.784568660 0.180342820 0.801794540
0.729099140 0.111558610 0.747804040
0.054841680 0.439583630 0.270972160
0.081345430 0.354500220 0.217822280
0.988126180 0.397854200 0.203384840
0.850174760 0.577848170 0.240907150
0.896310500 0.487989310 0.264466080
0.852553820 0.544658710 0.339023140
0.662550680 0.838381880 0.597899260
0.606260120 0.753154700 0.588688530
0.609266850 0.802268650 0.678770010
0.915408840 0.811616510 0.132194830
0.935724980 0.717819110 0.171081690
0.851147510 0.731928450 0.113827030
0.782319920 0.840604750 0.741179860
0.759879980 0.940416460 0.756057460
0.688081740 0.876510180 0.719763380
0.202577850 0.679614250 0.367280590
0.305933180 0.676518930 0.356515060
0.262752740 0.668207010 0.450716640
0.535059790 0.470020320 0.549213570
0.471966480 0.536049430 0.500274620
0.437050650 0.479610640 0.580079370
0.779012920 0.958812430 0.235413160
0.830179920 0.992745560 0.152290880
0.757087520 0.052728370 0.197073490
0.797909080 0.230403560 0.361742240
0.797900270 0.277409200 0.270257640
0.752315570 0.184610100 0.280201370
0.922698550 0.389897520 0.409483120
0.641916920 0.369288170 0.475272610
0.039492200 0.537925320 0.521914060
0.939909880 0.691700540 0.647836120
0.590378890 0.535078230 0.781874650
0.532455870 0.375314530 0.957102570
0.876499630 0.403584220 0.037137150
0.622290660 0.449744960 0.900178260
0.702543850 0.413193650 0.844191240
0.635115800 0.346918020 0.886671600
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058309402 -0.000145774 0.000000000 1.000000000 -0.000000000 0.000000000
-0.000145774 0.058309402 0.000000000 -0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309585 0.058309585 0.058309038
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 796
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1345 max aug-charges IRDMAX= 4128
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 a.u.
SYSTEM = MT from job 1251 (LKU-53) GPU (test-2)
POSCAR = MT from job 1251 (LKU-53) GPU (test-2)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.97 27.97 27.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.672E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.27 89.58
Fermi-wavevector in a.u.,A,eV,Ry = 1.015517 1.919048 14.031339 1.031274
Thomas-Fermi vector in A = 2.148807
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 194
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.03992205 0.08624106 0.99523277
0.26306095 0.08594196 0.38439244
0.98391862 0.27535490 0.04009863
0.31116068 0.24034395 0.29476515
0.09912335 0.10568773 0.52508764
0.28108884 0.10478023 0.78470767
0.09558281 0.27207899 0.61877333
0.26975611 0.26914841 0.69927613
0.01771466 0.45967612 0.99160118
0.25343630 0.41569476 0.35860554
0.06787181 0.59664997 0.13007265
0.24540887 0.55322327 0.21931975
0.08628582 0.37567007 0.46280218
0.28897336 0.39868235 0.84116914
0.29645554 0.58182970 0.80816810
0.08064152 0.77267143 0.00295705
0.26194362 0.80336184 0.41135010
0.09856156 0.92608539 0.12801380
0.24110207 0.93200028 0.27124063
0.08604611 0.85093745 0.46523561
0.25847600 0.75942313 0.86225318
0.09384814 0.94366350 0.62537096
0.27100768 0.92509498 0.72160588
0.40280662 0.12265113 0.91516530
0.58209106 0.09300866 0.38142599
0.41167081 0.30508480 0.17173988
0.56827653 0.23661530 0.24960733
0.42394875 0.08479851 0.49169771
0.57614816 0.11880692 0.85246610
0.43859694 0.25281437 0.58286579
0.57182178 0.25490689 0.72519325
0.42119545 0.40804819 0.01920478
0.58220161 0.42843880 0.33000272
0.40740725 0.57638136 0.11761608
0.56796685 0.59293917 0.22672605
0.44603936 0.39958837 0.46070535
0.44552937 0.65159955 0.65996185
0.59891945 0.66314917 0.75008986
0.41910759 0.71081775 0.96831595
0.59743538 0.77238511 0.38418778
0.41512429 0.93103848 0.19439608
0.58265840 0.93197218 0.27402655
0.43570420 0.79556759 0.50253209
0.59654851 0.80394702 0.86148369
0.42908204 0.94111446 0.61833474
0.55902456 0.96224753 0.75888976
0.71952540 0.06711840 0.97485687
0.93115906 0.07662073 0.43902240
0.82043357 0.18967055 0.08687602
0.89707636 0.17446806 0.27149961
0.75311113 0.10479396 0.52261361
0.90141059 0.00873206 0.90822073
0.75966651 0.22534700 0.66672888
0.92719274 0.29249763 0.71533383
0.77353310 0.46781552 0.98924000
0.99115325 0.32176265 0.32536635
0.70758521 0.61546116 0.08973768
0.97949943 0.60102468 0.30106866
0.89187312 0.47639895 0.83928877
0.72082765 0.70794856 0.64709069
0.87050413 0.65709321 0.75462988
0.73641501 0.79142984 0.98134324
0.93508048 0.76246680 0.39653755
0.69700645 0.94812983 0.11762263
0.83730768 0.78233936 0.25132969
0.76835013 0.77299808 0.49505728
0.91334934 0.77451430 0.89075639
0.79545721 0.91967768 0.62279963
0.94384640 0.93003564 0.74271821
0.07995054 0.03305615 0.09057894
0.05278385 0.19913580 0.00099778
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0.63511580 0.34691802 0.88667160
position of ions in cartesian coordinates (Angst):
0.68836074 1.48074584 17.06824201
4.51518005 1.48518335 6.59233035
16.88601017 4.76452205 0.68769150
5.34671041 4.13523976 5.05522232
1.70449681 1.81679448 9.00525303
4.82516606 1.80903263 13.45773654
1.65091058 4.67025279 10.61196261
4.63785702 4.62746102 11.99258563
0.32351503 7.88420497 17.00596024
4.36425546 7.14003122 6.15008501
1.18958291 10.23545699 2.23074595
4.23248157 9.49830099 3.76133371
1.49590867 6.44644121 7.93705739
4.97298663 6.84979204 14.42605075
5.10915846 9.99108989 13.86008292
1.41613036 13.25477253 0.05071341
4.52677722 13.78888639 7.05465421
1.73003667 15.88659027 2.19543667
4.17486001 15.99414205 4.65177680
1.51217473 14.59726649 7.97879071
4.46542367 13.03518884 14.78764204
1.64995517 16.18785276 10.72511196
4.68744516 15.87699836 12.37554084
6.91339220 2.12073721 15.69508489
9.98684943 1.62005567 6.54145573
7.07323490 5.24985471 2.94533894
9.75608737 4.08231725 4.28076571
7.27435680 1.47247125 8.43261573
9.88603479 2.06224103 14.61979362
7.53277694 4.35457129 9.99614830
9.81767266 4.39617002 12.43706424
7.24099703 7.01608521 0.32936198
10.00312693 7.37268731 5.65954665
7.01174669 9.90240791 2.01711577
9.76605374 10.19325834 3.88835176
7.66670738 6.87206448 7.90109675
7.66876603 11.19403435 11.31834573
10.29990109 11.39868694 12.86404110
7.21817148 12.20849365 16.60661854
10.27913278 13.27201968 6.58882043
7.15929985 15.98510839 3.33389277
10.03254987 16.00830437 4.69955533
7.50643699 13.66266499 8.61842534
10.26527617 13.81326841 14.77444528
7.39910727 16.15850988 10.60444079
9.62852757 16.52651332 13.01495938
12.34273831 1.18193021 16.71879532
15.97266299 1.35396896 7.52923416
14.07856785 3.28802602 1.48992374
15.39233989 3.03058938 4.65621831
12.92034892 1.82950605 8.96282341
15.45956601 0.18840281 15.57598552
13.03794240 3.89727175 11.43440029
15.91389633 5.05608774 12.26797518
13.28615026 8.05620140 16.96546600
17.01207381 5.56072514 5.58003290
12.16147425 10.58549661 1.53900121
16.82418416 10.34956930 5.16332752
15.31604961 8.20848105 14.39380241
12.39254749 12.17222329 11.09760533
14.95731870 11.30647142 12.94190244
12.66344998 13.60459555 16.83003657
16.06932100 13.11639720 6.80061898
11.99431168 16.29031074 2.01722810
14.39336951 13.45301959 4.31030418
13.21034702 13.28986008 8.49023235
15.69714848 13.32208010 15.27647209
13.68152233 15.80657744 10.68101365
16.22684104 15.99057864 12.73761730
1.37256904 0.57034085 1.55342882
0.91378097 3.41744208 0.01711193
4.05071897 5.43906805 5.37802237
3.23094303 2.15098665 7.87299408
5.83446089 5.03436938 10.58592428
17.07399759 9.15780363 1.25780072
2.80585211 9.22142635 2.49864850
2.85106735 7.57217966 7.26796677
17.16681688 8.43234414 9.18121185
4.02433996 11.56772536 13.55770338
6.47743216 10.14195352 12.44551936
16.97437459 8.54714513 15.28121389
1.48299256 12.03373732 1.55355642
4.85874379 14.82118632 14.00032035
3.18601418 15.34492004 11.37019155
3.08217027 12.98895887 16.24699625
10.50274052 5.78762837 4.72093950
11.54072083 4.98461054 11.72994127
8.57795893 2.94071766 15.59716594
10.18896931 11.48769023 5.56887648
5.84182619 7.28955205 7.40025501
6.52571237 6.76555307 15.63865574
6.93146714 12.28218050 9.86550063
8.85556874 12.90564295 15.55061673
15.85613969 1.48009397 5.61640445
15.30369349 2.58291780 2.73969912
14.68179754 2.35858732 8.42551117
11.66469189 2.04345934 7.42472566
12.71656589 0.16015768 9.91268405
15.42452505 6.37582778 13.67401673
13.58560671 0.40431098 15.54825088
11.78495039 7.02160350 7.69346650
14.71272971 9.43728480 13.06355065
11.82480096 11.96621256 0.26418220
15.63420478 14.31183856 5.45524676
12.68433511 14.67879546 1.28265416
16.44184065 14.42601967 13.83335893
6.82471175 4.18370387 6.15353833
3.48774832 2.12535160 14.69306973
3.45869384 6.40946899 15.41916883
4.75464149 9.81470411 15.72463057
1.43199711 15.81964967 6.58198684
7.11740011 6.84463796 3.86131650
7.68443086 10.50198102 15.86969488
7.46090094 15.86862246 1.55095065
15.61896260 16.76336288 8.07397081
13.09241201 4.78269088 1.85875970
15.95433856 16.04019939 16.82852908
13.36383297 2.63520644 12.77027828
0.57921286 6.59218322 4.24034179
15.22485047 9.43553883 4.88090612
11.09236021 13.50166081 10.78120927
15.27348319 13.05858950 2.70545812
12.89504761 15.30057916 12.30071779
4.45651027 11.96897967 6.75071454
8.16650304 8.22798143 9.06303429
13.30243571 17.05766777 3.11091859
13.76930686 3.81107559 5.12464844
11.43144106 6.93237085 15.36147967
4.68085340 2.63699778 5.41758639
5.79684269 4.28838191 3.44865388
0.36846916 1.70433068 8.04633753
1.82196051 0.52491180 10.02818175
4.78850819 3.02744138 12.35655768
1.54283980 3.14732561 9.99179563
5.00219519 5.63011752 13.25808344
3.00491779 4.81733951 11.55269705
16.33954208 1.43622227 16.31364612
16.84018530 6.30615181 0.10094610
4.35060257 8.28055396 4.90518263
5.66248236 9.70548123 2.97708805
0.97918506 5.35594941 6.79711541
1.89156658 5.69470080 9.33538041
4.82050086 8.30160389 13.59064304
0.11821902 7.35277942 8.19893103
4.33104415 14.67088218 5.62028498
1.70016888 14.75598300 0.95484752
4.09333787 0.14854980 5.64779993
5.67348599 16.07450525 3.85153842
3.06209556 15.91778865 3.38467701
3.13557447 14.10450478 7.95894044
0.28092131 13.47579566 7.69798193
1.17029153 15.18780595 9.47524672
4.58641954 0.33519086 12.77262182
5.97743474 15.73974102 11.31264781
17.05911949 13.20535997 16.34813854
9.68044488 2.91119743 5.50513988
8.40844126 4.31261217 3.34275658
8.65178427 1.36615825 7.49285747
5.94666333 1.25094484 7.42777030
7.25496080 0.32336794 9.61132442
10.19908664 2.89075912 13.23155394
7.23193808 2.92088202 9.17955585
9.19835624 5.40897289 13.46478536
8.76258750 4.13031130 11.06080726
6.29183875 1.81114587 14.19410575
6.89366275 5.69715981 1.34918450
9.87035045 8.71746486 4.68064214
7.05662032 8.44071828 1.17132802
10.94662598 10.36524615 2.69521631
8.31447668 10.11991817 3.09524623
8.68458208 7.00072948 6.58503971
7.89388987 5.45977436 8.76717415
10.16515644 10.07766719 13.82929403
10.90356425 12.65342760 13.72855922
11.37267512 10.98429514 11.66060691
8.85244654 11.89672204 12.25579303
8.87055922 6.94794624 0.05774525
6.90563437 11.21268890 1.08643398
10.32310852 14.64188092 5.57362069
10.20433381 0.23327784 5.57404618
10.73865069 16.05602996 3.18661440
8.35930681 15.94976965 4.36816177
8.87409699 13.39702753 7.58845534
6.06409211 14.04340486 7.74534543
9.83453635 15.11863610 13.84050379
7.87378571 14.94735814 9.58499591
9.36221114 0.54932037 14.14681754
8.46173053 16.38939721 11.84445233
5.83911579 12.67391945 15.63585377
11.64994734 0.21688807 0.75790703
13.24304692 2.31757521 0.49217121
16.62821391 4.12321158 4.87202671
12.65017153 3.07258337 10.03627124
0.22529030 5.10952007 11.38986637
14.54332583 4.76620854 11.34362843
11.19187459 1.82940237 15.72832777
14.30681952 7.49042449 0.97769046
12.49132153 9.29018498 0.54385943
16.47622183 11.72001546 6.02846613
0.45173204 10.56032297 3.71552298
15.63038067 6.17324310 6.23573245
11.24837043 7.82766940 6.64868850
15.31967208 11.92543920 14.44565663
16.31166364 11.59591938 12.01689747
13.70121060 12.08011753 12.14777735
14.15381119 8.39028375 15.60070656
12.22806401 6.86506141 16.55621349
14.62459447 12.97816610 7.66189301
11.78080396 13.36942445 7.50204695
13.00803064 12.02243460 9.54902259
13.57018188 14.64206421 9.42614438
15.93349519 17.12520985 13.95536643
0.53270209 16.23958137 11.96245462
15.20997522 16.04403122 11.39952405
14.24901847 13.55507479 16.15586372
11.60462524 14.21693061 15.70876048
16.94128309 4.84567872 2.16632111
1.65003381 0.98073774 16.06761256
3.96985664 10.75118600 4.49670702
0.24072565 8.00329643 10.18808681
1.77887856 7.63695520 17.04376827
16.13572656 8.80758130 9.16711473
6.99778803 0.82379720 16.44528283
5.95131076 2.98397011 16.45062969
10.73311233 3.45429803 3.34388745
8.38704936 10.13178434 10.58204443
7.08950754 13.37799825 0.42136024
10.84334022 16.88933572 12.26693898
15.39372078 4.16741326 0.47083713
16.13626998 3.84808044 13.11364786
0.63487094 9.55348477 6.01666076
13.37655862 10.79543697 2.37015007
12.18041827 7.68945906 8.47478620
12.61493748 6.40455756 7.31422307
13.20799403 14.33263045 4.11948865
0.60128693 15.53795229 3.10226350
13.84379713 12.20089232 4.91275607
0.91879430 1.01675859 2.45917023
1.88185828 3.64813729 0.50392925
3.28139459 4.97358709 6.01884172
2.81700996 3.00807106 7.30611952
6.02410209 6.11861724 10.70559509
16.27017234 9.82157177 0.90026490
2.44392529 8.18189246 2.62302321
2.27040746 8.30110936 6.67367022
2.95025104 11.35957448 13.72156134
5.84405366 9.63059928 11.68187376
0.62911372 8.18170122 14.59688653
0.88963434 12.59252515 2.29792318
5.93287320 14.90216296 14.26097205
2.75886420 14.47267397 11.90427068
3.13673832 11.88985988 16.39578467
10.77134698 6.12871771 3.69968169
11.33702158 5.51850996 10.78448080
8.48193881 3.92590256 15.09263112
11.23872171 11.15330224 5.67681515
5.89708961 8.39439627 7.51116749
6.84185123 5.71205513 15.49467926
6.46750879 11.47884757 9.25449055
9.43254793 11.97166834 15.66530632
16.82594547 1.13569278 5.21557019
15.22604351 1.48838575 2.67566788
14.59220368 3.38528932 8.03417921
12.35361406 1.84280657 6.57996845
12.01625249 16.75504159 9.30318797
15.93942536 5.87456932 14.51893018
13.37397153 0.94164472 14.60848696
13.62100892 9.24783329 13.06643751
11.62017161 11.38918762 16.49224588
15.19844418 15.22626738 5.87337576
12.44681957 13.92152747 2.05195737
16.73562996 13.60364263 13.15511913
2.37980217 1.04636507 1.51315496
1.06315154 3.64806448 16.09483322
3.54574472 5.63220000 4.41661498
3.93942704 2.62315215 8.58627698
5.24894235 4.95379124 9.64908752
16.59499931 8.57495483 2.06710442
3.29942581 9.22490795 1.50667089
3.23581987 8.15863202 8.12362915
4.12030227 11.92715176 12.51941442
7.20273367 9.34700522 12.70319674
17.07127793 9.64765917 15.35953983
2.52833648 12.23081863 1.87360269
4.36870419 15.48937350 14.73666606
3.62951896 14.91238776 10.45571582
3.73027527 13.36992962 17.06651929
11.47998802 5.54524734 5.17952432
11.81195749 5.77321524 12.45635850
8.91750597 3.12048107 16.63114150
9.65116333 10.88294715 6.32655662
5.31112752 6.98598486 8.32823019
7.31628424 7.32136882 15.09221866
6.06605510 12.83523480 10.27916600
8.32306718 12.72160463 14.58985246
15.12805716 0.69121785 5.33728117
16.32150534 2.81732476 2.37762009
15.13090180 2.50437114 9.42889936
11.60713027 3.15104485 7.43427615
12.11856002 0.51416622 10.77532391
14.37610288 6.01279778 13.76572773
13.26171123 16.52478361 15.35302403
15.06259058 9.06018267 12.08608794
10.84482963 12.40667336 0.53327771
16.51495128 14.59852697 4.85905531
13.75842313 14.88013869 1.45847270
0.25229489 14.69982119 14.29067277
6.50579390 4.21183347 7.20117593
7.39351654 3.26012926 6.01687239
7.51033999 5.02290466 5.98692540
3.58801528 3.13820088 15.11065303
2.49833340 2.03135354 14.22212662
3.54076151 1.40716704 15.52110209
3.36629436 7.05781486 16.29656386
2.53289254 6.45707388 14.82787559
3.58109366 5.37752671 15.78298105
5.19190396 8.92499050 16.18697862
4.95140388 10.67417035 16.36790169
3.65956238 9.64588925 15.68208382
0.43417036 16.21621201 6.39555022
2.11626457 16.66168399 6.75000968
1.74282747 15.29776181 5.66492300
6.25416145 7.43843195 3.55508421
7.10368278 6.75456930 4.94946513
8.00899400 7.42572298 3.58084763
6.99729568 9.70361018 16.14870308
7.80363924 10.52722047 14.77955650
8.66474161 10.21848803 16.28074179
7.27674540 14.81095779 1.21099751
6.77143112 16.51576756 0.99432767
8.50178764 16.13644246 1.32252448
16.23123211 15.95731471 7.67870962
15.72827950 16.73278849 9.16814921
14.56847669 16.53365391 7.83856922
12.25625283 4.44091324 2.49432773
13.65456687 5.56756305 2.38256409
12.66656640 5.20764504 0.93774296
17.01408037 15.76862573 16.79298262
15.34177616 15.13648621 16.85322560
15.79113421 16.54771118 0.64442360
14.28671447 2.07336861 12.57789952
13.46308472 3.12651774 13.75077636
12.50883333 1.94449029 12.82483929
0.95938196 7.54121059 4.64717254
1.41027332 6.08316646 3.73565210
16.96342199 6.86556544 3.48805001
14.60527237 9.94654736 4.13155762
15.39264762 8.40744598 4.53559327
14.64465026 9.37745012 5.81424685
11.39868979 14.40665610 10.25397231
10.42965257 12.94259651 10.09600829
10.48332375 13.78502966 11.64090567
15.73405966 13.95847130 2.26714133
16.07845990 12.35071695 2.93405098
14.62856123 12.58906587 1.95213356
13.45282756 14.44991343 12.71123460
13.07226201 16.16072214 12.96638544
11.83818221 15.06165109 12.34394197
3.50334859 11.66406991 6.29886212
5.27575979 11.61541653 6.11423328
4.53485887 11.47101575 7.72979038
9.19642752 8.08378918 9.41901273
8.11720825 9.21348329 8.57970973
7.51598195 8.24406102 9.94836120
13.40118066 16.47703335 4.03733569
14.28014959 17.06118032 2.61178859
12.98631170 0.93675167 3.37981035
13.69401927 3.98563141 6.20387942
13.69588355 4.79177775 4.63491853
12.91012718 3.19831875 4.80545350
15.84099699 6.72630317 7.02263551
11.02470841 6.36081430 8.15092526
0.70035478 9.22711247 8.95082613
16.14911110 11.90296290 11.11038946
10.14793944 9.20190414 13.40915025
9.14770978 6.45947323 16.41430908
15.04927233 6.95904929 0.63690212
10.69156763 7.73980678 15.43805716
12.06634271 7.11639267 14.47787977
10.90711008 5.97687463 15.20641794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91707
maximum and minimum number of plane-waves per node : 91707 91707
maximum number of plane-waves: 91707
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 515770. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31903. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1167. kBytes
wavefun : 300111. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1274
Maximum index for augmentation-charges 982 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6569193E+04 (-0.4747032E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -32415.54192119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.41993926
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.03639135
eigenvalues EBANDS = -3418.79267457
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6569.19301668 eV
energy without entropy = 6569.22940803 energy(sigma->0) = 6569.20514713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8216103E+04 (-0.7962492E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -32415.54192119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.41993926
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01719882
eigenvalues EBANDS = -11634.94880615
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1646.90952474 eV
energy without entropy = -1646.92672356 energy(sigma->0) = -1646.91525768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9005299E+03 (-0.8948187E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -32415.54192119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.41993926
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01162946
eigenvalues EBANDS = -12535.47312288
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2547.43941083 eV
energy without entropy = -2547.45104029 energy(sigma->0) = -2547.44328732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2398709E+02 (-0.2390756E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -32415.54192119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.41993926
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164597
eigenvalues EBANDS = -12559.46023323
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2571.42650467 eV
energy without entropy = -2571.43815063 energy(sigma->0) = -2571.43038666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7361569E+00 (-0.7352808E+00)
number of electron 1204.0000407 magnetization
augmentation part 70.5156342 magnetization
Broyden mixing:
rms(total) = 0.10825E+02 rms(broyden)= 0.10819E+02
rms(prec ) = 0.11949E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -32415.54192119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2974.41993926
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164612
eigenvalues EBANDS = -12560.19639029
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2572.16266158 eV
energy without entropy = -2572.17430770 energy(sigma->0) = -2572.16654362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2749069E+03 (-0.9746346E+02)
number of electron 1204.0000354 magnetization
augmentation part 55.1273735 magnetization
Broyden mixing:
rms(total) = 0.50904E+01 rms(broyden)= 0.50877E+01
rms(prec ) = 0.53014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -34872.95895526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3136.54218537
PAW double counting = 74032.69316704 -73047.11508634
entropy T*S EENTRO = 0.02457315
eigenvalues EBANDS = -9954.98314006
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2297.25571959 eV
energy without entropy = -2297.28029275 energy(sigma->0) = -2297.26391064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1306910E+02 (-0.5409766E+01)
number of electron 1204.0000352 magnetization
augmentation part 53.8544563 magnetization
Broyden mixing:
rms(total) = 0.23542E+01 rms(broyden)= 0.23538E+01
rms(prec ) = 0.24879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
1.2546 1.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35348.07420774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3171.80995399
PAW double counting = 104861.23928687 -103875.64696208
entropy T*S EENTRO = 0.02371196
eigenvalues EBANDS = -9502.07993794
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.18661844 eV
energy without entropy = -2284.21033041 energy(sigma->0) = -2284.19452243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3930903E+01 (-0.9256783E+00)
number of electron 1204.0000354 magnetization
augmentation part 54.3361896 magnetization
Broyden mixing:
rms(total) = 0.94882E+00 rms(broyden)= 0.94871E+00
rms(prec ) = 0.10277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2511 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35605.84213111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3191.67838848
PAW double counting = 120027.44416676 -119041.95842131
entropy T*S EENTRO = 0.03616152
eigenvalues EBANDS = -9260.15541622
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.25571537 eV
energy without entropy = -2280.29187689 energy(sigma->0) = -2280.26776921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9134574E+00 (-0.2074777E+00)
number of electron 1204.0000351 magnetization
augmentation part 53.9780601 magnetization
Broyden mixing:
rms(total) = 0.20885E+00 rms(broyden)= 0.20873E+00
rms(prec ) = 0.25234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
2.3083 1.3575 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35876.65035013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.77451641
PAW double counting = 130008.38475783 -129024.20868849
entropy T*S EENTRO = 0.03658952
eigenvalues EBANDS = -9006.22061962
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.34225798 eV
energy without entropy = -2279.37884750 energy(sigma->0) = -2279.35445448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3448914E-01 (-0.3689256E-01)
number of electron 1204.0000352 magnetization
augmentation part 54.0319371 magnetization
Broyden mixing:
rms(total) = 0.14810E+00 rms(broyden)= 0.14804E+00
rms(prec ) = 0.18183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.2643 1.5539 0.9927 0.9927 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35910.21115160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3212.35623595
PAW double counting = 130166.84098032 -129182.38303995
entropy T*S EENTRO = 0.03494360
eigenvalues EBANDS = -8974.55625194
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37674712 eV
energy without entropy = -2279.41169072 energy(sigma->0) = -2279.38839498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4969126E-02 (-0.1865490E-01)
number of electron 1204.0000351 magnetization
augmentation part 54.0424590 magnetization
Broyden mixing:
rms(total) = 0.86871E-01 rms(broyden)= 0.86833E-01
rms(prec ) = 0.11409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.1694 2.1694 1.0454 1.0454 0.8426 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35930.72877859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.12820811
PAW double counting = 129805.35025847 -128820.78075376
entropy T*S EENTRO = 0.02563582
eigenvalues EBANDS = -8954.91782279
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.38171624 eV
energy without entropy = -2279.40735207 energy(sigma->0) = -2279.39026152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1129362E-01 (-0.3747469E-02)
number of electron 1204.0000351 magnetization
augmentation part 54.0409248 magnetization
Broyden mixing:
rms(total) = 0.37134E-01 rms(broyden)= 0.37117E-01
rms(prec ) = 0.60339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.4710 2.4710 1.0815 1.0815 0.9088 0.9088 0.8390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35955.85905147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.16547065
PAW double counting = 129589.07182085 -128604.39694540
entropy T*S EENTRO = 0.02503942
eigenvalues EBANDS = -8930.91829317
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.37042263 eV
energy without entropy = -2279.39546204 energy(sigma->0) = -2279.37876910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1167136E-01 (-0.2301468E-02)
number of electron 1204.0000351 magnetization
augmentation part 54.0297477 magnetization
Broyden mixing:
rms(total) = 0.22248E-01 rms(broyden)= 0.22232E-01
rms(prec ) = 0.36116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
2.8073 2.4469 1.0369 1.0369 1.1475 1.1475 0.9539 0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35972.05316453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.77766055
PAW double counting = 129464.44225318 -128479.70987766
entropy T*S EENTRO = 0.02423413
eigenvalues EBANDS = -8915.38139344
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35875126 eV
energy without entropy = -2279.38298539 energy(sigma->0) = -2279.36682931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5118675E-02 (-0.1885748E-02)
number of electron 1204.0000352 magnetization
augmentation part 54.0294969 magnetization
Broyden mixing:
rms(total) = 0.16365E-01 rms(broyden)= 0.16346E-01
rms(prec ) = 0.22811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.8419 2.4323 1.3262 1.1106 1.1106 0.9594 0.9594 0.9355 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35978.73073012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.93090935
PAW double counting = 129414.60529027 -128429.82268539
entropy T*S EENTRO = 0.02385940
eigenvalues EBANDS = -8908.90181262
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35363259 eV
energy without entropy = -2279.37749199 energy(sigma->0) = -2279.36158572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1132800E-02 (-0.8286324E-03)
number of electron 1204.0000352 magnetization
augmentation part 54.0265806 magnetization
Broyden mixing:
rms(total) = 0.13338E-01 rms(broyden)= 0.13331E-01
rms(prec ) = 0.17560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
2.9234 2.4154 1.7590 1.0762 1.0762 1.2044 1.0132 1.0132 0.7134 0.7134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35980.88904106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.96671787
PAW double counting = 129441.90652851 -128457.11677957
entropy T*S EENTRO = 0.02399362
eigenvalues EBANDS = -8906.78545567
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35249979 eV
energy without entropy = -2279.37649341 energy(sigma->0) = -2279.36049766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1163057E-02 (-0.1067528E-03)
number of electron 1204.0000352 magnetization
augmentation part 54.0269802 magnetization
Broyden mixing:
rms(total) = 0.65302E-02 rms(broyden)= 0.65272E-02
rms(prec ) = 0.97621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
3.8465 2.5883 2.3496 1.0050 1.0050 1.1556 1.1556 0.9441 0.9441 0.8421
0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35982.41028020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.96924987
PAW double counting = 129471.18154338 -128486.37979971
entropy T*S EENTRO = 0.02399495
eigenvalues EBANDS = -8905.27758153
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35133673 eV
energy without entropy = -2279.37533168 energy(sigma->0) = -2279.35933505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.6091477E-03 (-0.6453940E-04)
number of electron 1204.0000352 magnetization
augmentation part 54.0266163 magnetization
Broyden mixing:
rms(total) = 0.38468E-02 rms(broyden)= 0.38427E-02
rms(prec ) = 0.51591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
4.2391 2.5494 2.3639 1.3154 1.3154 1.0440 1.0440 1.0386 1.0386 0.9852
0.7853 0.7853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35983.90035297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.96680467
PAW double counting = 129488.18971920 -128503.38242285
entropy T*S EENTRO = 0.02385936
eigenvalues EBANDS = -8903.78987150
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35072758 eV
energy without entropy = -2279.37458695 energy(sigma->0) = -2279.35868071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3056676E-04 (-0.1088414E-03)
number of electron 1204.0000352 magnetization
augmentation part 54.0260301 magnetization
Broyden mixing:
rms(total) = 0.28228E-02 rms(broyden)= 0.28179E-02
rms(prec ) = 0.32778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
4.5014 2.5837 2.3961 1.3046 1.3046 1.0366 1.0366 1.0702 1.0702 0.9324
0.7445 0.7445 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35984.17895064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.95689409
PAW double counting = 129486.28230893 -128501.47910375
entropy T*S EENTRO = 0.02376085
eigenvalues EBANDS = -8903.49714300
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35069702 eV
energy without entropy = -2279.37445787 energy(sigma->0) = -2279.35861730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2062385E-05 (-0.2097747E-04)
number of electron 1204.0000352 magnetization
augmentation part 54.0263968 magnetization
Broyden mixing:
rms(total) = 0.30252E-02 rms(broyden)= 0.30245E-02
rms(prec ) = 0.33575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
4.6588 2.6455 2.4443 1.6005 1.2369 1.0426 1.0426 1.0339 1.0339 0.9108
0.7809 0.7809 0.8600 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35984.10128747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.94795740
PAW double counting = 129488.27213606 -128503.46965884
entropy T*S EENTRO = 0.02376642
eigenvalues EBANDS = -8903.56514915
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35069908 eV
energy without entropy = -2279.37446550 energy(sigma->0) = -2279.35862122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1714907E-04 (-0.3433552E-05)
number of electron 1204.0000352 magnetization
augmentation part 54.0263016 magnetization
Broyden mixing:
rms(total) = 0.13443E-02 rms(broyden)= 0.13438E-02
rms(prec ) = 0.15780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
5.5317 2.9870 2.5647 2.1142 1.0177 1.0177 1.2299 1.2299 1.0081 1.0081
0.9267 0.9267 0.8936 0.7873 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35984.10139782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.94172373
PAW double counting = 129492.59740460 -128507.79670945
entropy T*S EENTRO = 0.02375831
eigenvalues EBANDS = -8903.55699781
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35068193 eV
energy without entropy = -2279.37444024 energy(sigma->0) = -2279.35860137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.6930743E-05 (-0.1520450E-05)
number of electron 1204.0000352 magnetization
augmentation part 54.0263016 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1009.63687996
Ewald energy TEWEN = -18478.79504982
-Hartree energ DENC = -35983.98520300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3214.93195837
PAW double counting = 129493.89467484 -128509.09565368
entropy T*S EENTRO = 0.02375104
eigenvalues EBANDS = -8903.66173906
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.35067500 eV
energy without entropy = -2279.37442604 energy(sigma->0) = -2279.35859201
--------------------------------------------------------------------------------------------------------
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 -89.4966 2 -89.9663 3 -90.2863 4 -88.6664 5 -89.6386
6 -88.9010 7 -90.0174 8 -89.2659 9 -89.2487 10 -88.8350
11 -89.0631 12 -88.8663 13 -89.4115 14 -88.7262 15 -88.5805
16 -89.8734 17 -89.9177 18 -90.1432 19 -91.0102 20 -89.6045
21 -88.6598 22 -89.4801 23 -89.0072 24 -88.1983 25 -90.1263
26 -89.0538 27 -89.3023 28 -90.0606 29 -89.1090 30 -89.1663
31 -87.6753 32 -89.1429 33 -89.3327 34 -89.1571 35 -90.0115
36 -88.8399 37 -88.5539 38 -89.2806 39 -87.9723 40 -90.6591
41 -91.3707 42 -90.9570 43 -90.1204 44 -88.9976 45 -89.8635
46 -89.1885 47 -90.1190 48 -88.5483 49 -90.4896 50 -89.1470
51 -88.8871 52 -89.3224 53 -88.5588 54 -89.3637 55 -89.4636
56 -89.2678 57 -89.2358 58 -88.9806 59 -89.0360 60 -89.4038
61 -89.4667 62 -89.4787 63 -89.7146 64 -89.7812 65 -88.0782
66 -90.4195 67 -90.2117 68 -89.2969 69 -89.8211 70 -54.0445
71 -54.2494 72 -52.8363 73 -53.4157 74 -52.8580 75 -53.3217
76 -53.0854 77 -53.0699 78 -54.7526 79 -52.7263 80 -52.9650
81 -53.3643 82 -53.2365 83 -52.9004 84 -52.8389 85 -53.0930
86 -53.1989 87 -52.2489 88 -52.4813 89 -53.6643 90 -53.0870
91 -52.8030 92 -53.3810 93 -51.8812 94 -53.3781 95 -54.2052
96 -52.8607 97 -53.4190 98 -53.1055 99 -53.3639 100 -53.2723
101 -54.3852 102 -53.1384 103 -53.0849 104 -53.1464 105 -53.3673
106 -53.3471 107 -52.5707 108 -52.8827 109 -52.7171 110 -52.5315
111 -53.1338 112 -52.4170 113 -51.5959 114 -54.5312 115 -52.8314
116 -53.7444 117 -53.1806 118 -52.6548 119 -53.3493 120 -52.8757
121 -52.7931 122 -53.1614 123 -52.6543 124 -53.1188 125 -52.6259
126 -53.6010 127 -53.3916 128 -54.0621 129 -75.2915 130 -75.0307
131 -75.2955 132 -75.4276 133 -75.0711 134 -75.3802 135 -74.9121
136 -75.2349 137 -75.6974 138 -76.4995 139 -75.1820 140 -74.9297
141 -75.5551 142 -75.5578 143 -74.6222 144 -75.6900 145 -75.9767
146 -75.6498 147 -75.9701 148 -77.2767 149 -76.0883 150 -75.5459
151 -75.5080 152 -75.3262 153 -75.1219 154 -75.2070 155 -75.5470
156 -75.5445 157 -75.2964 158 -75.6295 159 -75.5691 160 -75.4312
161 -74.3874 162 -75.1568 163 -71.5301 164 -74.4261 165 -74.9889
166 -74.9894 167 -75.3349 168 -74.8415 169 -75.3956 170 -75.0093
171 -75.2399 172 -74.8905 173 -75.2520 174 -74.9277 175 -75.1418
176 -75.1293 177 -74.6749 178 -73.5062 179 -76.0649 180 -76.0078
181 -76.1007 182 -77.2544 183 -75.6494 184 -75.5399 185 -75.1930
186 -75.4046 187 -75.0826 188 -75.3766 189 -74.1896 190 -75.8336
191 -76.4826 192 -75.6999 193 -74.8915 194 -75.5049 195 -75.0142
196 -75.4098 197 -75.4816 198 -75.4262 199 -75.5094 200 -75.3677
201 -75.2759 202 -75.1207 203 -75.4750 204 -75.4021 205 -75.4413
206 -75.3618 207 -75.1619 208 -75.6289 209 -75.5915 210 -75.3830
211 -75.4198 212 -75.5198 213 -75.3678 214 -75.3321 215 -75.5314
216 -75.1713 217 -36.7699 218 -35.8285 219 -35.1591 220 -36.9870
221 -35.7663 222 -37.0889 223 -35.1623 224 -35.0646 225 -35.4686
226 -34.9321 227 -33.9956 228 -35.2800 229 -37.6025 230 -35.2357
231 -35.4376 232 -35.4115 233 -36.6417 234 -36.6566 235 -35.6220
236 -36.0075 237 -35.4095 238 -37.6720 239 -37.9847 240 -36.9089
241 -37.1851 242 -36.7100 243 -37.1035 244 -37.0104 245 -37.0409
246 -36.5724 247 -36.7910 248 -37.2322 249 -37.1011 250 -36.5636
251 -36.8806 252 -36.9173 253 -37.0830 254 -36.1954 255 -36.1439
256 -36.8825 257 -37.0007 258 -36.4658 259 -37.1246 260 -36.0898
261 -37.3514 262 -38.0756 263 -36.8612 264 -37.2494 265 -36.9708
266 -37.1227 267 -37.1661 268 -37.0068 269 -36.8335 270 -37.2253
271 -37.2962 272 -36.9589 273 -37.7259 274 -37.9425 275 -36.9734
276 -37.1717 277 -36.8285 278 -37.2176 279 -36.9608 280 -37.0404
281 -36.5004 282 -36.6244 283 -37.2373 284 -37.0775 285 -36.7538
286 -36.8215 287 -36.8187 288 -37.1197 289 -36.1597 290 -36.6172
291 -36.8723 292 -36.9959 293 -36.3459 294 -37.0791 295 -36.0982
296 -37.3866 297 -38.2231 298 -36.9023 299 -37.1142 300 -36.9329
301 -37.1119 302 -37.2674 303 -37.0222 304 -37.0105 305 -37.1646
306 -37.4092 307 -37.1576 308 -36.5679 309 -36.5649 310 -36.6464
311 -36.7770 312 -36.7199 313 -36.8047 314 -36.5943 315 -36.6099
316 -36.6565 317 -36.3350 318 -36.1850 319 -36.5026 320 -37.0694
321 -36.9452 322 -37.1442 323 -36.3543 324 -36.4411 325 -36.3955
326 -35.5327 327 -35.5339 328 -35.5311 329 -37.6913 330 -38.0852
331 -38.0239 332 -36.8689 333 -36.7083 334 -36.8213 335 -37.5691
336 -37.4326 337 -37.1938 338 -37.1428 339 -37.1173 340 -37.3016
341 -36.5126 342 -36.5813 343 -36.4393 344 -37.1476 345 -37.2220
346 -37.2464 347 -36.6641 348 -36.6813 349 -36.6313 350 -36.6836
351 -36.5918 352 -36.5526 353 -36.9951 354 -36.9679 355 -36.9130
356 -36.5521 357 -36.6326 358 -36.4867 359 -36.8386 360 -36.8731
361 -37.0059 362 -36.4352 363 -36.5243 364 -36.5026 365 -37.3954
366 -37.5975 367 -37.5330 368 -37.1412 369 -37.2103 370 -37.3096
371 -39.2061 372 -36.6821 373 -36.9895 374 -39.7475 375 -39.5589
376 -38.9552 377 -39.7697 378 -36.3529 379 -36.4887 380 -36.1834
E-fermi : 0.7914 XC(G=0): -7.1990 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6464 2.00000
2 -21.2094 2.00000
3 -20.6698 2.00000
4 -20.5112 2.00000
5 -20.4948 2.00000
6 -20.4012 2.00000
7 -20.3359 2.00000
8 -20.2526 2.00000
9 -20.2444 2.00000
10 -20.2149 2.00000
11 -20.1879 2.00000
12 -20.1586 2.00000
13 -20.1406 2.00000
14 -20.1042 2.00000
15 -20.1021 2.00000
16 -20.0754 2.00000
17 -20.0199 2.00000
18 -19.9216 2.00000
19 -19.8721 2.00000
20 -19.8309 2.00000
21 -19.8020 2.00000
22 -19.7749 2.00000
23 -19.7405 2.00000
24 -19.7217 2.00000
25 -19.6993 2.00000
26 -19.6752 2.00000
27 -19.6658 2.00000
28 -19.6367 2.00000
29 -19.6167 2.00000
30 -19.6137 2.00000
31 -19.5833 2.00000
32 -19.5624 2.00000
33 -19.4988 2.00000
34 -19.4829 2.00000
35 -19.4701 2.00000
36 -19.4516 2.00000
37 -19.4205 2.00000
38 -19.3996 2.00000
39 -19.3489 2.00000
40 -19.3269 2.00000
41 -19.3133 2.00000
42 -19.2992 2.00000
43 -19.2832 2.00000
44 -19.2761 2.00000
45 -19.2386 2.00000
46 -19.2295 2.00000
47 -19.1952 2.00000
48 -19.1872 2.00000
49 -19.1759 2.00000
50 -19.1466 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.026
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.469 -3.317 0.126 -0.994 -1.027 -0.051 0.390 0.443
-3.317 1.617 -0.111 0.563 0.838 0.039 -0.210 -0.325
0.126 -0.111 3.290 0.099 -0.260 -0.839 -0.020 0.057
-0.994 0.563 0.099 3.632 0.599 -0.020 -0.939 -0.295
-1.027 0.838 -0.260 0.599 4.396 0.057 -0.291 -1.324
-0.051 0.039 -0.839 -0.020 0.057 0.223 0.003 -0.011
0.390 -0.210 -0.020 -0.939 -0.291 0.003 0.259 0.123
0.443 -0.325 0.057 -0.295 -1.324 -0.011 0.123 0.417
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5185.33656 -8312.86991 -4981.22820 700.79041 -1739.95176 947.86138
Hartree 13020.58839 10475.02339 12488.26350 443.64443 -1740.58264 458.95300
E(xc) -4966.76846 -4968.43857 -4965.50713 1.63237 0.61231 1.39329
Local -22788.71557-17160.71976-22381.00964 -1109.63310 3533.09944 -1331.96834
n-local -577.69907 -581.15155 -541.82485 -11.37220 -3.96701 6.55780
augment 254.61227 256.63150 245.84155 0.34453 -2.25183 -5.06964
Kinetic 19036.96336 19120.49808 18898.37157 -31.81293 -37.32857 -105.04748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.7187570 -161.3899400 -227.4563090 -6.4064864 9.6299337 -27.3199992
in kB -62.4836938 -51.2622169 -72.2468491 -2.0348895 3.0587517 -8.6776395
external PRESSURE = -61.9975866 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.398E+02 0.333E+02 0.435E+02 -.430E+02 -.358E+02 -.468E+02 0.329E+01 0.260E+01 0.331E+01 0.239E-03 0.135E-04 0.567E-03
0.340E+02 -.169E+02 -.139E+02 -.372E+02 0.184E+02 0.183E+02 0.321E+01 -.148E+01 -.442E+01 0.223E-03 -.254E-03 0.388E-03
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-----------------------------------------------------------------------------------------------
-.194E+02 0.185E+02 0.258E+02 0.924E-12 0.533E-12 0.725E-12 0.195E+02 -.185E+02 -.258E+02 -.833E-02 0.121E-01 -.367E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68836 1.48075 17.06824 -0.022592 0.018154 0.007041
4.51518 1.48518 6.59233 -0.002567 -0.002357 -0.033683
16.88601 4.76452 0.68769 -0.048516 0.023365 0.009524
5.34671 4.13524 5.05522 0.017068 -0.067844 -0.004072
1.70450 1.81679 9.00525 0.002810 0.002068 -0.028912
4.82517 1.80903 13.45774 0.016870 -0.038561 -0.017290
1.65091 4.67025 10.61196 0.027498 0.001282 -0.015053
4.63786 4.62746 11.99259 0.031357 0.032000 0.005860
0.32352 7.88420 17.00596 -0.018073 -0.042033 0.003962
4.36426 7.14003 6.15009 0.005424 -0.020485 -0.006952
1.18958 10.23546 2.23075 -0.030578 0.002329 -0.026755
4.23248 9.49830 3.76133 0.007559 -0.008398 -0.022247
1.49591 6.44644 7.93706 0.075475 -0.032250 -0.076157
4.97299 6.84979 14.42605 -0.019470 -0.013760 0.009862
5.10916 9.99109 13.86008 0.021607 -0.031302 -0.002182
1.41613 13.25477 0.05071 -0.011378 0.013910 0.006895
4.52678 13.78889 7.05465 0.016563 -0.007927 0.001135
1.73004 15.88659 2.19544 0.000183 -0.003066 0.006176
4.17486 15.99414 4.65178 0.006332 0.010736 -0.017815
1.51217 14.59727 7.97879 -0.075382 -0.039678 -0.010812
4.46542 13.03519 14.78764 -0.027745 0.006085 -0.022915
1.64996 16.18785 10.72511 -0.036019 0.013476 -0.039254
4.68745 15.87700 12.37554 -0.030601 -0.007497 -0.011425
6.91339 2.12074 15.69508 0.063160 0.009168 -0.036926
9.98685 1.62006 6.54146 -0.003316 0.004703 0.031137
7.07323 5.24985 2.94534 -0.085023 -0.010346 0.013589
9.75609 4.08232 4.28077 0.015776 0.027882 0.045170
7.27436 1.47247 8.43262 -0.012059 -0.001563 -0.007450
9.88603 2.06224 14.61979 0.012220 -0.041390 -0.054720
7.53278 4.35457 9.99615 0.011071 -0.020925 -0.035456
9.81767 4.39617 12.43706 0.030786 -0.020705 -0.049033
7.24100 7.01609 0.32936 -0.015159 -0.022905 0.003232
10.00313 7.37269 5.65955 -0.010758 0.007957 0.047694
7.01175 9.90241 2.01712 -0.007748 0.007411 0.014890
9.76605 10.19326 3.88835 -0.001327 0.012773 -0.025144
7.66671 6.87206 7.90110 0.027704 0.015568 0.005560
7.66877 11.19403 11.31835 0.009583 0.022051 0.060661
10.29990 11.39869 12.86404 0.041260 0.006572 0.054975
7.21817 12.20849 16.60662 -0.004614 0.010324 0.009917
10.27913 13.27202 6.58882 0.004432 0.002343 0.003754
7.15930 15.98511 3.33389 0.004773 0.005477 0.000280
10.03255 16.00830 4.69956 -0.003922 0.034881 -0.016796
7.50644 13.66266 8.61843 0.002936 0.010926 0.030686
10.26528 13.81327 14.77445 -0.025984 -0.028572 0.049115
7.39911 16.15851 10.60444 -0.026314 0.013171 0.056137
9.62853 16.52651 13.01496 0.006662 0.012672 -0.040429
12.34274 1.18193 16.71880 0.019855 0.011528 0.085307
15.97266 1.35397 7.52923 0.042701 -0.037862 0.000828
14.07857 3.28803 1.48992 -0.007830 -0.078537 -0.063539
15.39234 3.03059 4.65622 0.084457 0.052059 -0.002473
12.92035 1.82951 8.96282 0.022924 -0.011984 -0.013750
15.45957 0.18840 15.57599 0.027795 0.043514 0.018807
13.03794 3.89727 11.43440 0.055996 -0.000246 -0.024067
15.91390 5.05609 12.26798 -0.021295 0.002914 -0.029519
13.28615 8.05620 16.96547 -0.052904 -0.092318 -0.092517
17.01207 5.56073 5.58003 0.045950 -0.054031 -0.061712
12.16147 10.58550 1.53900 0.000353 0.014624 0.031259
16.82418 10.34957 5.16333 -0.038391 -0.035775 -0.035132
15.31605 8.20848 14.39380 0.013796 -0.002672 0.007827
12.39255 12.17222 11.09761 -0.020170 -0.080171 0.034150
14.95732 11.30647 12.94190 0.052140 -0.024527 0.017474
12.66345 13.60460 16.83004 0.002208 -0.031637 0.037865
16.06932 13.11640 6.80062 0.029622 0.038810 0.050859
11.99431 16.29031 2.01723 0.008219 0.036322 0.038041
14.39337 13.45302 4.31030 0.032335 -0.021780 0.044078
13.21035 13.28986 8.49023 -0.005485 0.006783 0.032000
15.69715 13.32208 15.27647 0.005887 -0.017756 -0.023962
13.68152 15.80658 10.68101 0.015884 -0.037129 0.014863
16.22684 15.99058 12.73762 0.011783 -0.001627 -0.026548
1.37257 0.57034 1.55343 0.057127 0.015936 -0.020923
0.91378 3.41744 0.01711 0.033585 -0.032051 -0.013624
4.05072 5.43907 5.37802 -0.059423 0.028834 0.053960
3.23094 2.15099 7.87299 0.026231 -0.013234 0.054824
5.83446 5.03437 10.58592 -0.020631 0.027247 0.011057
17.07400 9.15780 1.25780 0.038507 -0.030672 0.061307
2.80585 9.22143 2.49865 0.019523 -0.053479 0.015382
2.85107 7.57218 7.26797 -0.006513 -0.046099 0.068057
17.16682 8.43234 9.18121 0.059790 0.047462 -0.018940
4.02434 11.56773 13.55770 -0.039053 0.033281 0.003138
6.47743 10.14195 12.44552 -0.051866 0.024061 -0.034381
16.97437 8.54715 15.28121 -0.038158 0.011365 0.007470
1.48299 12.03374 1.55356 0.038048 -0.020595 -0.017883
4.85874 14.82119 14.00032 0.021592 -0.025603 -0.019362
3.18601 15.34492 11.37019 0.023900 -0.033447 0.056453
3.08217 12.98896 16.24700 0.008801 0.021906 0.018844
10.50274 5.78763 4.72094 -0.031347 -0.022214 -0.038167
11.54072 4.98461 11.72994 -0.040869 0.036769 0.038241
8.57796 2.94072 15.59717 -0.070766 -0.013072 0.025706
10.18897 11.48769 5.56888 -0.059262 -0.004397 0.022882
5.84183 7.28955 7.40026 -0.011850 -0.002595 0.013023
6.52571 6.76555 15.63866 0.026038 0.059486 -0.009929
6.93147 12.28218 9.86550 0.023821 -0.037665 -0.050553
8.85557 12.90564 15.55062 -0.029271 0.052615 -0.024785
15.85614 1.48009 5.61640 -0.057389 -0.048667 0.008226
15.30369 2.58292 2.73970 0.035184 -0.013353 0.004152
14.68180 2.35859 8.42551 -0.035072 0.005038 0.030194
11.66469 2.04346 7.42473 -0.010609 -0.003929 0.006350
12.71657 0.16016 9.91268 -0.026128 -0.011422 -0.052798
15.42453 6.37583 13.67402 -0.055651 -0.000790 -0.013067
13.58561 0.40431 15.54825 0.003377 -0.051897 -0.012154
11.78495 7.02160 7.69347 -0.052691 0.000654 0.080620
14.71273 9.43728 13.06355 -0.025824 0.031354 0.005293
11.82480 11.96621 0.26418 0.047680 0.001830 -0.027830
15.63420 14.31184 5.45525 0.005980 -0.032584 -0.062750
12.68434 14.67880 1.28265 0.019221 -0.029456 0.015046
16.44184 14.42602 13.83336 0.014911 0.016373 0.031608
6.82471 4.18370 6.15354 -0.004317 0.089388 -0.006180
3.48775 2.12535 14.69307 -0.015760 0.021543 -0.000404
3.45869 6.40947 15.41917 0.033256 0.025157 -0.024464
4.75464 9.81470 15.72463 -0.029601 0.045540 -0.012777
1.43200 15.81965 6.58199 0.065738 0.035789 0.033772
7.11740 6.84464 3.86132 0.085484 -0.012791 0.001358
7.68443 10.50198 15.86969 -0.044126 -0.036178 0.002017
7.46090 15.86862 1.55095 0.064896 -0.039502 0.015903
15.61896 16.76336 8.07397 -0.040839 0.059796 0.007024
13.09241 4.78269 1.85876 -0.021896 0.061795 0.064114
15.95434 16.04020 16.82853 -0.056460 -0.054501 0.000381
13.36383 2.63521 12.77028 -0.086242 -0.015367 0.019758
0.57921 6.59218 4.24034 -0.025096 0.026904 0.069433
15.22485 9.43554 4.88091 0.072849 0.037586 0.042149
11.09236 13.50166 10.78121 -0.030504 0.031838 -0.052490
15.27348 13.05859 2.70546 -0.049788 0.061949 -0.054751
12.89505 15.30058 12.30072 -0.033438 0.048429 -0.024491
4.45651 11.96898 6.75071 -0.034203 0.016862 0.002720
8.16650 8.22798 9.06303 -0.028660 -0.024893 -0.019385
13.30244 17.05767 3.11092 -0.027085 -0.042263 -0.034075
13.76931 3.81108 5.12465 -0.069469 -0.016854 -0.004953
11.43144 6.93237 15.36148 0.035561 -0.084191 -0.016398
4.68085 2.63700 5.41759 0.036284 0.035625 -0.004364
5.79684 4.28838 3.44865 0.064290 0.048665 -0.018417
0.36847 1.70433 8.04634 -0.023798 -0.010454 -0.003843
1.82196 0.52491 10.02818 -0.006032 -0.036751 0.015683
4.78851 3.02744 12.35656 0.006266 -0.013283 0.008814
1.54284 3.14733 9.99180 0.005422 0.031060 0.014391
5.00220 5.63012 13.25808 -0.004041 -0.027396 -0.028177
3.00492 4.81734 11.55270 -0.026787 0.002481 -0.015720
16.33954 1.43622 16.31365 -0.027342 -0.037249 -0.014058
16.84019 6.30615 0.10095 0.015650 0.043475 -0.005621
4.35060 8.28055 4.90518 0.002600 -0.007666 0.005350
5.66248 9.70548 2.97709 -0.011045 0.006918 0.006871
0.97919 5.35595 6.79712 0.044347 0.018205 0.033930
1.89157 5.69470 9.33538 0.006347 -0.029310 0.022717
4.82050 8.30160 13.59064 -0.002747 0.040461 -0.009395
0.11822 7.35278 8.19893 -0.051502 0.040694 0.000684
4.33104 14.67088 5.62028 0.006328 -0.007758 0.000366
1.70017 14.75598 0.95485 -0.006164 -0.005272 -0.000975
4.09334 0.14855 5.64780 -0.001137 0.023985 0.014195
5.67349 16.07451 3.85154 -0.023014 -0.017554 0.011339
3.06210 15.91779 3.38468 0.005158 -0.002909 0.007074
3.13557 14.10450 7.95894 0.028229 -0.004452 0.008231
0.28092 13.47580 7.69798 0.032004 0.044254 -0.010959
1.17029 15.18781 9.47525 0.000056 0.029618 0.028556
4.58642 0.33519 12.77262 0.001404 0.031586 0.014194
5.97743 15.73974 11.31265 0.043526 0.003261 -0.020144
17.05912 13.20536 16.34814 0.006943 -0.007269 -0.001661
9.68044 2.91120 5.50514 -0.006282 0.028307 -0.022374
8.40844 4.31261 3.34276 0.048905 -0.031301 0.013999
8.65178 1.36616 7.49286 0.024898 -0.000948 -0.014738
5.94666 1.25094 7.42777 0.039714 -0.004608 0.017644
7.25496 0.32337 9.61132 -0.006904 0.009164 -0.004943
10.19909 2.89076 13.23155 0.009817 -0.045370 0.021647
7.23194 2.92088 9.17956 0.004481 0.022949 0.010486
9.19836 5.40897 13.46479 -0.033887 0.051678 0.038590
8.76259 4.13031 11.06081 0.024214 -0.003212 0.015792
6.29184 1.81115 14.19411 0.010156 -0.001977 0.012616
6.89366 5.69716 1.34918 0.005738 0.024768 -0.015294
9.87035 8.71746 4.68064 0.000506 0.008427 0.001591
7.05662 8.44072 1.17133 -0.000021 0.010683 0.007804
10.94663 10.36525 2.69522 -0.000653 0.002377 0.003943
8.31448 10.11992 3.09525 -0.012088 0.003696 -0.008371
8.68458 7.00073 6.58504 0.028589 0.013385 -0.012094
7.89389 5.45977 8.76717 -0.001374 -0.031243 0.022279
10.16516 10.07767 13.82929 0.016837 0.004864 -0.004640
10.90356 12.65343 13.72856 -0.001265 -0.079545 -0.044452
11.37268 10.98430 11.66061 0.090441 0.046720 -0.038945
8.85245 11.89672 12.25579 -0.096472 0.002065 -0.052797
8.87056 6.94795 0.05775 0.000796 -0.006963 0.024986
6.90563 11.21269 1.08643 -0.016946 0.000230 0.000981
10.32311 14.64188 5.57362 0.004827 -0.028224 0.017162
10.20433 0.23328 5.57405 -0.000959 -0.035264 -0.016184
10.73865 16.05603 3.18661 0.013998 0.007256 0.004671
8.35931 15.94977 4.36816 0.012668 0.019892 0.000671
8.87410 13.39703 7.58846 0.005005 0.002243 -0.007270
6.06409 14.04340 7.74535 -0.039527 -0.008010 -0.021860
9.83454 15.11864 13.84050 -0.007201 0.006457 -0.005951
7.87379 14.94736 9.58500 -0.004062 -0.070344 -0.041109
9.36221 0.54932 14.14682 0.022256 0.068656 0.030031
8.46173 16.38940 11.84445 -0.015551 -0.000769 -0.007950
5.83912 12.67392 15.63585 0.000962 -0.007195 0.010487
11.64995 0.21689 0.75791 0.020436 0.052117 -0.046868
13.24305 2.31758 0.49217 0.003377 0.000596 0.026289
16.62821 4.12321 4.87203 -0.055429 -0.038754 -0.007791
12.65017 3.07258 10.03627 0.001475 0.023915 0.034226
0.22529 5.10952 11.38987 -0.031535 0.010222 0.020739
14.54333 4.76621 11.34363 -0.030678 -0.027537 0.014568
11.19187 1.82940 15.72833 -0.037343 0.014077 -0.028072
14.30682 7.49042 0.97769 -0.044477 0.017972 0.051857
12.49132 9.29018 0.54386 -0.038588 0.033402 0.018273
16.47622 11.72002 6.02847 0.004627 -0.019623 -0.009122
0.45173 10.56032 3.71552 -0.025868 0.001724 0.020470
15.63038 6.17324 6.23573 -0.046394 0.051166 0.047826
11.24837 7.82767 6.64869 -0.071729 0.006805 -0.053179
15.31967 11.92544 14.44566 0.017750 0.016503 -0.011373
16.31166 11.59592 12.01690 -0.013787 -0.023087 0.044301
13.70121 12.08012 12.14778 -0.059006 0.026845 -0.027964
14.15381 8.39028 15.60071 -0.028797 -0.012057 0.027819
12.22806 6.86506 16.55621 0.080124 0.061837 0.031371
14.62459 12.97817 7.66189 0.033624 -0.002661 -0.024455
11.78080 13.36942 7.50205 -0.005519 -0.003859 -0.004902
13.00803 12.02243 9.54902 0.026980 0.004022 -0.009978
13.57018 14.64206 9.42614 -0.012009 -0.028987 -0.007068
15.93350 17.12521 13.95537 -0.004278 0.018766 0.015564
0.53270 16.23958 11.96245 -0.029489 -0.000416 0.009540
15.20998 16.04403 11.39952 -0.026567 -0.006968 -0.003667
14.24902 13.55507 16.15586 -0.007560 0.008020 0.014187
11.60463 14.21693 15.70876 -0.058304 -0.001039 -0.040531
16.94128 4.84568 2.16632 -0.007361 -0.005416 0.012696
1.65003 0.98074 16.06761 0.025880 -0.020225 -0.016993
3.96986 10.75119 4.49671 -0.019340 0.015339 0.007017
0.24073 8.00330 10.18809 0.015190 -0.008674 0.009798
1.77888 7.63696 17.04377 0.017264 -0.026163 0.008512
16.13573 8.80758 9.16711 -0.044674 0.037581 0.005684
6.99779 0.82380 16.44528 0.018111 -0.001191 -0.001263
5.95131 2.98397 16.45063 -0.029434 0.028879 0.016124
10.73311 3.45430 3.34389 0.030086 -0.022629 -0.015858
8.38705 10.13178 10.58204 0.033874 -0.029945 -0.012031
7.08951 13.37800 0.42136 -0.004798 0.003703 0.002558
10.84334 16.88934 12.26694 -0.030519 -0.011979 0.005562
15.39372 4.16741 0.47084 0.015011 0.010472 0.005741
16.13627 3.84808 13.11365 0.017255 -0.019766 0.005671
0.63487 9.55348 6.01666 0.027368 -0.024199 0.012737
13.37656 10.79544 2.37015 -0.011681 -0.008153 -0.003933
12.18042 7.68946 8.47479 -0.022597 -0.026781 -0.013105
12.61494 6.40456 7.31422 0.053960 -0.053558 -0.012690
13.20799 14.33263 4.11949 -0.044680 0.037568 -0.003303
0.60129 15.53795 3.10226 0.010440 0.010059 -0.007263
13.84380 12.20089 4.91276 0.029297 0.038742 -0.011156
0.91879 1.01676 2.45917 -0.018174 0.018980 0.018786
1.88186 3.64814 0.50393 -0.018407 -0.026282 -0.009368
3.28139 4.97359 6.01884 0.034955 0.030869 -0.024491
2.81701 3.00807 7.30612 -0.035261 0.040867 -0.018336
6.02410 6.11862 10.70560 -0.026036 -0.021038 0.000286
16.27017 9.82157 0.90026 -0.063833 0.054124 -0.018500
2.44393 8.18189 2.62302 0.035823 0.041619 0.001293
2.27041 8.30111 6.67367 -0.043022 0.040443 -0.023455
2.95025 11.35957 13.72156 0.026249 0.026061 -0.001206
5.84405 9.63060 11.68187 0.032666 0.028716 0.015232
0.62911 8.18170 14.59689 0.030907 -0.024941 -0.016258
0.88963 12.59253 2.29792 -0.031405 0.034361 0.023283
5.93287 14.90216 14.26097 -0.009377 -0.017260 0.007485
2.75886 14.47267 11.90427 0.033504 0.032600 -0.019924
3.13674 11.88986 16.39578 0.018534 -0.008683 -0.011980
10.77135 6.12872 3.69968 -0.006340 -0.005299 0.004028
11.33702 5.51851 10.78448 -0.011168 0.010162 -0.013952
8.48194 3.92590 15.09263 -0.020314 0.014677 -0.002019
11.23872 11.15330 5.67682 0.041298 -0.034928 -0.006607
5.89709 8.39440 7.51117 -0.027592 -0.003685 -0.006419
6.84185 5.71206 15.49468 0.027983 -0.040562 -0.000145
6.46751 11.47885 9.25449 0.028396 0.038114 0.016667
9.43255 11.97167 15.66531 0.049634 -0.060184 0.007182
16.82595 1.13569 5.21557 0.038655 -0.028445 -0.014756
15.22604 1.48839 2.67567 0.018972 0.007653 0.004100
14.59220 3.38529 8.03418 -0.021579 0.011799 -0.000655
12.35361 1.84281 6.57997 0.016539 -0.017389 -0.015200
12.01625 16.75504 9.30319 0.035279 0.040668 0.021785
15.93943 5.87457 14.51893 0.022919 -0.027968 0.020821
13.37397 0.94164 14.60849 -0.013646 0.014353 -0.007291
13.62101 9.24783 13.06644 0.021131 0.028697 -0.003375
11.62017 11.38919 16.49225 0.009242 0.011886 0.007539
15.19844 15.22627 5.87338 -0.036385 0.045711 0.015527
12.44682 13.92153 2.05196 0.017582 0.017110 -0.011577
16.73563 13.60364 13.15512 0.017633 -0.029052 -0.016670
2.37980 1.04637 1.51315 -0.050773 -0.041542 0.006467
1.06315 3.64806 16.09483 -0.005400 -0.000940 -0.000786
3.54574 5.63220 4.41661 -0.007926 0.008430 -0.009412
3.93943 2.62315 8.58628 -0.031575 -0.023003 -0.021669
5.24894 4.95379 9.64909 0.000551 0.011439 0.001182
16.59500 8.57495 2.06710 0.025380 0.025361 -0.016066
3.29943 9.22491 1.50667 0.005414 -0.009703 -0.004671
3.23582 8.15863 8.12363 -0.023200 -0.019822 -0.017155
4.12030 11.92715 12.51941 -0.002334 -0.004277 0.003570
7.20273 9.34701 12.70320 0.061022 -0.054352 0.010292
17.07128 9.64766 15.35954 -0.023779 -0.008333 -0.000314
2.52834 12.23082 1.87360 -0.020056 -0.025645 -0.000032
4.36870 15.48937 14.73667 -0.037426 0.034338 0.022777
3.62952 14.91239 10.45572 0.019304 -0.016271 -0.021027
3.73028 13.36993 17.06652 -0.025889 -0.025856 -0.021440
11.47999 5.54525 5.17952 0.030381 -0.029779 0.009981
11.81196 5.77322 12.45636 -0.019879 -0.018879 -0.013965
8.91751 3.12048 16.63114 -0.004178 -0.006230 -0.008593
9.65116 10.88295 6.32656 0.031172 0.031371 -0.020985
5.31113 6.98598 8.32823 0.014610 0.011471 -0.011653
7.31628 7.32137 15.09222 -0.045815 -0.040971 0.016888
6.06606 12.83523 10.27917 -0.048560 0.049509 0.013541
8.32307 12.72160 14.58985 0.010464 0.016517 0.006151
15.12806 0.69122 5.33728 0.050654 0.058339 0.007794
16.32151 2.81732 2.37762 -0.030848 -0.024633 0.009263
15.13090 2.50437 9.42890 -0.001651 -0.006013 -0.003535
11.60713 3.15104 7.43428 -0.023861 0.011212 -0.009147
12.11856 0.51417 10.77532 -0.020416 0.025865 0.019381
14.37610 6.01280 13.76573 0.037844 0.035842 0.004409
13.26171 16.52478 15.35302 0.034867 0.035378 0.002568
15.06259 9.06018 12.08609 0.011418 -0.013274 -0.016677
10.84483 12.40667 0.53328 -0.050300 0.044086 0.010850
16.51495 14.59853 4.85906 -0.028910 -0.023795 0.017825
13.75842 14.88014 1.45847 -0.020561 -0.024532 -0.005408
0.25229 14.69982 14.29067 -0.033559 -0.031390 -0.004940
6.50579 4.21183 7.20118 0.000909 0.005868 0.001439
7.39352 3.26013 6.01687 0.050908 -0.061865 -0.003063
7.51034 5.02290 5.98693 -0.061419 -0.064849 0.008759
3.58802 3.13820 15.11065 -0.023134 -0.014517 -0.002085
2.49833 2.03135 14.22213 0.012333 0.022142 0.012353
3.54076 1.40717 15.52110 0.015980 -0.002274 0.002810
3.36629 7.05781 16.29656 -0.015477 0.008646 0.005756
2.53289 6.45707 14.82788 -0.006380 0.021624 -0.005144
3.58109 5.37753 15.78298 0.017258 -0.014399 0.006618
5.19190 8.92499 16.18698 0.037689 -0.040097 0.019080
4.95140 10.67417 16.36790 -0.015879 -0.019241 -0.013939
3.65956 9.64589 15.68208 0.023604 0.024804 0.005610
0.43417 16.21621 6.39555 -0.049547 0.039533 -0.012542
2.11626 16.66168 6.75001 -0.054962 -0.062048 -0.008154
1.74283 15.29776 5.66492 0.013964 -0.016179 -0.012010
6.25416 7.43843 3.55508 -0.055316 0.048079 -0.015251
7.10368 6.75457 4.94947 0.000478 -0.000356 -0.003294
8.00899 7.42572 3.58085 -0.057294 -0.050701 0.012513
6.99730 9.70361 16.14870 0.060422 0.064427 -0.015228
7.80364 10.52722 14.77956 0.002725 -0.001683 -0.001082
8.66474 10.21849 16.28074 0.034272 -0.028226 0.008351
7.27675 14.81096 1.21100 0.020189 0.017822 0.005505
6.77143 16.51577 0.99433 -0.045913 0.043515 -0.025244
8.50179 16.13644 1.32252 -0.033894 -0.024312 0.003935
16.23123 15.95731 7.67871 0.047948 -0.058093 -0.021403
15.72828 16.73279 9.16815 0.001551 -0.003986 0.000117
14.56848 16.53365 7.83857 0.029322 0.024295 0.004936
12.25625 4.44091 2.49433 0.023772 0.027997 -0.016460
13.65457 5.56756 2.38256 -0.038821 -0.046713 -0.024899
12.66657 5.20765 0.93774 -0.020789 0.020794 -0.016330
17.01408 15.76863 16.79298 0.036119 -0.030246 0.002791
15.34178 15.13649 16.85323 0.049929 0.066642 -0.001622
15.79113 16.54771 0.64442 -0.008726 0.007545 0.010575
14.28671 2.07337 12.57790 0.062635 -0.050427 -0.008761
13.46308 3.12652 13.75078 -0.008288 -0.006968 -0.008492
12.50883 1.94449 12.82484 0.068892 0.057755 -0.005190
0.95938 7.54121 4.64717 -0.030529 -0.041382 -0.014084
1.41027 6.08317 3.73565 0.046888 -0.035503 -0.024161
16.96342 6.86557 3.48805 -0.016462 0.019418 -0.016750
14.60527 9.94655 4.13156 -0.030732 0.030112 -0.025859
15.39265 8.40745 4.53559 0.019684 -0.023169 -0.007203
14.64465 9.37745 5.81425 0.003152 0.014248 -0.001208
11.39869 14.40666 10.25397 -0.025811 -0.032977 0.018698
10.42965 12.94260 10.09601 0.031552 0.041146 0.025569
10.48332 13.78503 11.64091 -0.017111 0.022435 0.011458
15.73406 13.95847 2.26714 -0.034444 -0.047100 0.016156
16.07846 12.35072 2.93405 0.061762 -0.054976 0.010807
14.62856 12.58907 1.95213 0.029548 0.026527 0.024966
13.45283 14.44991 12.71123 0.047311 -0.051770 0.021718
13.07226 16.16072 12.96639 -0.018774 -0.015970 -0.006831
11.83818 15.06165 12.34394 0.038113 0.025370 -0.004891
3.50335 11.66407 6.29886 0.035031 0.031933 0.012316
5.27576 11.61542 6.11423 0.034203 -0.027902 -0.021117
4.53486 11.47102 7.72979 0.011591 -0.011122 0.003253
9.19643 8.08379 9.41901 0.019431 -0.020195 0.009237
8.11721 9.21348 8.57971 -0.020068 0.011466 -0.000882
7.51598 8.24406 9.94836 -0.002450 0.015443 0.006511
13.40118 16.47703 4.03734 0.015487 -0.003420 0.005616
14.28015 17.06118 2.61179 -0.001611 -0.018129 -0.005082
12.98631 0.93675 3.37981 -0.023858 0.036963 0.009720
13.69402 3.98563 6.20388 -0.004170 0.001823 0.001053
13.69588 4.79178 4.63492 -0.028436 0.009051 0.000284
12.91013 3.19832 4.80545 0.054840 0.051542 0.020384
15.84100 6.72630 7.02264 -0.014825 -0.008447 -0.013629
11.02471 6.36081 8.15093 0.051228 0.044389 -0.016060
0.70035 9.22711 8.95083 -0.051668 -0.062666 0.012714
16.14911 11.90296 11.11039 -0.006508 0.002978 -0.014837
10.14794 9.20190 13.40915 0.001842 0.006909 0.002038
9.14771 6.45947 16.41431 0.015119 -0.022750 -0.028394
15.04927 6.95905 0.63690 0.089330 -0.059961 -0.025211
10.69157 7.73981 15.43806 -0.065592 0.063997 0.000024
12.06634 7.11639 14.47788 -0.014334 -0.014635 0.003859
10.90711 5.97687 15.20642 0.045072 0.052620 0.010673
-----------------------------------------------------------------------------------
total drift: 0.095696 -0.063136 0.039119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3506750008 eV
energy without entropy= -2279.3744260389 energy(sigma->0) = -2279.35859201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2874519E-01 (-0.5032243E+00)
number of electron 1204.0000362 magnetization
augmentation part 54.0254925 magnetization
free energy = -0.227932193674E+04 energy without entropy= -0.227934545190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1197784E-01 (-0.1778356E-01)
number of electron 1204.0000362 magnetization
augmentation part 54.0291695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
0.9651
free energy = -0.227933391459E+04 energy without entropy= -0.227935745225E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3229866E-02 (-0.6357272E-03)
number of electron 1204.0000362 magnetization
augmentation part 54.0284367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
1.0194 1.9435
free energy = -0.227933068472E+04 energy without entropy= -0.227935420169E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1034894E-02 (-0.5774380E-03)
number of electron 1204.0000362 magnetization
augmentation part 54.0267422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
1.9876 0.9062 0.9062
free energy = -0.227932964983E+04 energy without entropy= -0.227935314464E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1578197E-04 (-0.1504928E-03)
number of electron 1204.0000362 magnetization
augmentation part 54.0273710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.1973 1.0585 1.0585 0.6892
free energy = -0.227932963405E+04 energy without entropy= -0.227935312750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2522828E-04 (-0.4915622E-04)
number of electron 1204.0000362 magnetization
augmentation part 54.0277786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
2.2780 1.1148 1.1148 0.8061 0.8061
free energy = -0.227932960882E+04 energy without entropy= -0.227935310043E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2217751E-04 (-0.3884662E-05)
number of electron 1204.0000362 magnetization
augmentation part 54.0277439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3041
2.4108 1.5935 0.9880 0.9880 1.1361 0.7082
free energy = -0.227932958664E+04 energy without entropy= -0.227935307516E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1769670E-04 (-0.4420736E-05)
number of electron 1204.0000362 magnetization
augmentation part 54.0276525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.6667 1.5759 1.5759 0.9052 0.9052 0.9647 0.7745
free energy = -0.227932956894E+04 energy without entropy= -0.227935305394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.6480157E-05 (-0.1009779E-05)
number of electron 1204.0000362 magnetization
augmentation part 54.0276525 magnetization
free energy = -0.227932956246E+04 energy without entropy= -0.227935304495E+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 -89.5077 2 -90.0034 3 -90.3110 4 -88.6972 5 -89.6725
6 -88.8879 7 -90.0019 8 -89.2605 9 -89.2600 10 -88.8369
11 -89.0667 12 -88.8602 13 -89.4149 14 -88.7416 15 -88.5736
16 -89.8722 17 -89.8887 18 -90.1518 19 -91.0204 20 -89.6206
21 -88.6559 22 -89.4867 23 -89.0234 24 -88.1735 25 -90.1334
26 -89.0525 27 -89.2682 28 -90.0728 29 -89.0724 30 -89.1669
31 -87.6777 32 -89.1350 33 -89.3096 34 -89.1491 35 -89.9966
36 -88.8504 37 -88.5312 38 -89.3043 39 -87.9747 40 -90.6287
41 -91.3846 42 -90.9522 43 -90.0910 44 -89.0061 45 -89.8730
46 -89.2022 47 -90.1178 48 -88.5577 49 -90.5020 50 -89.1564
51 -88.8872 52 -89.3088 53 -88.5493 54 -89.3646 55 -89.4459
56 -89.3192 57 -89.2186 58 -88.9640 59 -89.0490 60 -89.3723
61 -89.4786 62 -89.4812 63 -89.7266 64 -89.7966 65 -88.0716
66 -90.4099 67 -90.2155 68 -89.2986 69 -89.8242 70 -54.0492
71 -54.2601 72 -52.8445 73 -53.4461 74 -52.8521 75 -53.3301
76 -53.0776 77 -53.0770 78 -54.7279 79 -52.7134 80 -52.9587
81 -53.3811 82 -53.2412 83 -52.9064 84 -52.8438 85 -53.0863
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.124 26.686 0.002 0.012 -0.014 0.004 0.022 -0.027
26.686 37.242 0.003 0.016 -0.020 0.006 0.030 -0.038
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5182.76704 -8311.59215 -4983.98410 752.89883 -1737.25320 951.55414
Hartree 13020.48694 10474.61266 12489.13864 447.26988 -1741.38358 458.23852
E(xc) -4966.75186 -4968.42813 -4965.48053 1.45903 0.60425 1.37117
Local -22790.94789-17161.38014-22379.54701 -1156.75165 3531.83885 -1334.14527
n-local -577.61257 -581.07456 -542.03880 -8.21137 -3.75468 7.03156
augment 254.62364 256.65507 245.89566 0.03456 -2.29149 -5.10441
Kinetic 19036.79920 19120.42219 18898.27425 -33.39691 -37.72423 -105.40298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5326975 -161.1481775 -228.1050063 3.3023628 10.0359007 -26.4572767
in kB -62.4245957 -51.1854260 -72.4528946 1.0489281 3.1876988 -8.4036134
external PRESSURE = -62.0209721 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.185E+02 0.155E+02 0.282E+02 -.179E-11 0.945E-12 0.563E-12 0.185E+02 -.155E+02 -.281E+02 0.234E-01 -.145E-01 -.574E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68727 1.48162 17.06858 0.029522 -0.029334 -0.043463
4.51506 1.48507 6.59071 0.043263 -0.004962 0.039098
16.88367 4.76565 0.68815 0.013907 -0.014079 -0.019820
5.34753 4.13197 5.05503 -0.001047 0.117281 -0.011062
1.70463 1.81689 9.00386 -0.011211 0.002187 0.070121
4.82598 1.80717 13.45690 0.004046 0.080149 0.053682
1.65224 4.67031 10.61124 -0.046642 0.032200 0.041142
4.63937 4.62900 11.99287 -0.039352 -0.077781 -0.030706
0.32264 7.88218 17.00615 0.027015 0.023538 0.013373
4.36452 7.13904 6.14975 -0.004775 0.027359 0.020391
1.18811 10.23557 2.22946 0.019186 -0.006264 0.038599
4.23285 9.49790 3.76026 -0.021917 0.013994 0.029849
1.49955 6.44489 7.93338 -0.086762 0.071105 0.149227
4.97205 6.84913 14.42653 0.046305 0.033770 -0.049290
5.11020 9.98958 13.85998 -0.015895 0.043587 -0.008341
1.41558 13.25544 0.05105 0.006372 -0.004648 -0.006277
4.52758 13.78850 7.05471 -0.007306 0.001060 0.003998
1.73005 15.88644 2.19573 0.010197 0.005567 -0.015411
4.17517 15.99466 4.65092 -0.006742 -0.039064 0.042229
1.50854 14.59535 7.97827 0.126833 0.054707 0.042778
4.46409 13.03548 14.78654 0.015100 -0.006423 0.013788
1.64822 16.18850 10.72322 0.027438 -0.040749 0.082166
4.68597 15.87664 12.37499 0.044579 0.022490 0.011378
6.91644 2.12118 15.69330 -0.069429 0.007018 0.053719
9.98669 1.62028 6.54296 0.025882 0.014423 -0.057884
7.06913 5.24936 2.94599 0.176115 0.033653 -0.032999
9.75685 4.08366 4.28294 0.038587 -0.010536 -0.060870
7.27378 1.47240 8.43226 0.043468 0.018091 0.022734
9.88662 2.06024 14.61715 -0.026479 0.083553 0.105474
7.53331 4.35356 9.99444 0.014141 0.018889 0.069439
9.81916 4.39517 12.43470 -0.086948 0.117959 0.154234
7.24027 7.01498 0.32952 0.016537 0.039540 0.004326
10.00261 7.37307 5.66185 -0.027218 -0.013113 -0.127757
7.01137 9.90277 2.01783 -0.000019 -0.004273 -0.004950
9.76599 10.19387 3.88714 -0.010999 -0.013778 0.024979
7.66804 6.87282 7.90136 -0.001249 -0.040947 -0.019232
7.66923 11.19510 11.32127 -0.061678 -0.084089 -0.108650
10.30189 11.39900 12.86669 -0.104014 -0.032388 -0.174573
7.21795 12.20899 16.60710 -0.021548 -0.022088 -0.002176
10.27935 13.27213 6.58900 -0.016258 -0.011340 0.010401
7.15953 15.98537 3.33391 -0.016182 -0.002744 0.025419
10.03236 16.00999 4.69875 0.015667 -0.087234 0.032865
7.50658 13.66319 8.61991 -0.019732 -0.082142 -0.061323
10.26402 13.81189 14.77681 -0.015137 0.013321 -0.064229
7.39784 16.15915 10.60715 0.060511 -0.044913 -0.131628
9.62885 16.52712 13.01301 -0.032995 0.022104 0.093071
12.34370 1.18249 16.72291 -0.036524 0.026793 -0.157900
15.97472 1.35214 7.52927 -0.080333 0.044456 -0.004542
14.07819 3.28424 1.48686 0.002707 0.132653 0.116145
15.39641 3.03310 4.65610 -0.176784 -0.099677 0.003186
12.92145 1.82893 8.96216 -0.023473 0.025996 0.035842
15.46091 0.19050 15.57689 -0.046592 -0.075934 -0.023911
13.04064 3.89726 11.43324 -0.063209 0.015553 0.048755
15.91287 5.05623 12.26655 0.013997 -0.027335 0.016573
13.28360 8.05175 16.96100 0.077445 0.218406 0.209300
17.01429 5.55812 5.57706 -0.123635 0.069194 0.157558
12.16149 10.58620 1.54051 0.001750 -0.020324 -0.022253
16.82233 10.34784 5.16163 0.067944 0.018984 0.063216
15.31672 8.20835 14.39418 -0.046571 0.001773 0.004273
12.39157 12.16836 11.09925 0.039919 0.142958 -0.123345
14.95983 11.30529 12.94275 -0.115529 0.038961 -0.024571
12.66356 13.60307 16.83186 -0.033391 0.023455 -0.051194
16.07075 13.11827 6.80307 -0.015809 -0.066796 -0.076535
11.99471 16.29206 2.01906 -0.031877 -0.025105 -0.057271
14.39493 13.45197 4.31243 -0.045135 0.050986 -0.057465
13.21008 13.29019 8.49178 0.001195 -0.037355 -0.030837
15.69743 13.32122 15.27532 -0.006893 0.031162 0.028829
13.68229 15.80479 10.68173 -0.035137 0.007137 -0.035787
16.22741 15.99050 12.73634 -0.033724 0.023298 0.053280
1.37533 0.57111 1.55242 -0.148887 -0.029420 0.071749
0.91540 3.41590 0.01645 -0.076047 0.022263 0.002678
4.04785 5.44046 5.38063 0.107652 -0.009028 -0.130509
3.23221 2.15035 7.87564 -0.092054 0.043298 -0.139866
5.83347 5.03568 10.58646 0.011307 -0.052248 -0.023989
17.07586 9.15632 1.26076 -0.094365 0.140315 -0.135471
2.80679 9.21885 2.49939 0.028720 0.099228 -0.029543
2.85075 7.56996 7.27125 -0.048206 0.069631 -0.144714
17.16970 8.43463 9.18030 -0.233987 -0.113567 0.083724
4.02246 11.56933 13.55785 0.072189 0.009811 0.000637
6.47493 10.14311 12.44386 0.154345 -0.071182 0.098301
16.97253 8.54769 15.28157 0.062784 -0.050158 -0.041590
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9.19736 8.08281 9.41946 -0.053359 -0.007333 -0.017125
8.11624 9.21404 8.57967 -0.015577 -0.023761 0.009643
7.51586 8.24481 9.94868 -0.000135 0.006646 -0.004075
13.40193 16.47687 4.03761 0.004454 0.002320 -0.019507
14.28007 17.06031 2.61154 -0.016654 -0.017888 -0.005538
12.98516 0.93853 3.38028 0.006049 -0.075845 -0.021731
13.69382 3.98572 6.20393 -0.009987 -0.000887 -0.005516
13.69451 4.79221 4.63493 -0.032965 -0.012820 0.012394
12.91277 3.20081 4.80644 -0.105312 -0.065340 -0.038370
15.84028 6.72590 7.02198 0.029487 0.083231 0.117279
11.02718 6.36296 8.15015 -0.086693 -0.059125 0.061130
0.69786 9.22409 8.95144 0.096161 0.109549 -0.037755
16.14880 11.90311 11.10967 0.016367 -0.046618 0.124213
10.14803 9.20224 13.40925 -0.003066 -0.005165 -0.001955
9.14844 6.45838 16.41294 -0.027476 0.040426 0.076192
15.05358 6.95616 0.63569 -0.199770 0.146335 0.101621
10.68840 7.74289 15.43806 0.107768 -0.133500 -0.016043
12.06565 7.11569 14.47807 0.020214 -0.018869 -0.022326
10.90928 5.97941 15.20693 -0.026487 -0.121792 0.004946
-----------------------------------------------------------------------------------
total drift: 0.083158 -0.077667 0.034068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3295624634 eV
energy without entropy= -2279.3530449549 energy(sigma->0) = -2279.33738996
d Force =-0.2108433E-01[-0.911E-01, 0.489E-01] d Energy =-0.2111254E-01 0.282E-04
d Force =-0.1091369E+01[-0.136E+01,-0.827E+00] d Ewald =-0.1091344E+01-0.245E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.021113 1 .order 0.021084 -0.048907 0.091075
(g-gl).g = 0.489E-01 g.g = 0.489E-01 gl.gl = 0.000E+00
g(Force) = 0.489E-01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.34938 (harmonic = 0.34938) maximal distance =0.00152438
next E = -2279.359218 (d E = -0.00854)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2639890E-01 (-0.2130608E+00)
number of electron 1204.0000355 magnetization
augmentation part 54.0286437 magnetization
free energy = -0.227935596784E+04 energy without entropy= -0.227937956390E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5062299E-02 (-0.7495326E-02)
number of electron 1204.0000355 magnetization
augmentation part 54.0267514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9693
0.9693
free energy = -0.227936103014E+04 energy without entropy= -0.227938460020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1352599E-02 (-0.2692622E-03)
number of electron 1204.0000355 magnetization
augmentation part 54.0267082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4820
1.0196 1.9444
free energy = -0.227935967754E+04 energy without entropy= -0.227938326149E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4240194E-03 (-0.2387156E-03)
number of electron 1204.0000355 magnetization
augmentation part 54.0273684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2722
1.9936 0.9115 0.9115
free energy = -0.227935925352E+04 energy without entropy= -0.227938285668E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5274414E-05 (-0.6153027E-04)
number of electron 1204.0000355 magnetization
augmentation part 54.0270483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
2.2102 1.0683 1.0683 0.6923
free energy = -0.227935924825E+04 energy without entropy= -0.227938285195E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.9032665E-05 (-0.1955348E-04)
number of electron 1204.0000355 magnetization
augmentation part 54.0268401 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
2.2832 1.1183 1.1183 0.8126 0.8126
free energy = -0.227935923922E+04 energy without entropy= -0.227938284440E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.8765215E-05 (-0.1433911E-05)
number of electron 1204.0000355 magnetization
augmentation part 54.0268401 magnetization
free energy = -0.227935923045E+04 energy without entropy= -0.227938283836E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.5006 2 -89.9818 3 -90.2959 4 -88.6792 5 -89.6521
6 -88.8946 7 -90.0119 8 -89.2632 9 -89.2533 10 -88.8366
11 -89.0642 12 -88.8638 13 -89.4131 14 -88.7308 15 -88.5779
16 -89.8730 17 -89.9066 18 -90.1467 19 -91.0149 20 -89.6110
21 -88.6586 22 -89.4834 23 -89.0126 24 -88.1871 25 -90.1287
26 -89.0532 27 -89.2894 28 -90.0661 29 -89.0947 30 -89.1667
31 -87.6750 32 -89.1394 33 -89.3236 34 -89.1540 35 -90.0046
36 -88.8436 37 -88.5454 38 -89.2898 39 -87.9743 40 -90.6465
41 -91.3763 42 -90.9548 43 -90.1084 44 -89.0018 45 -89.8666
46 -89.1931 47 -90.1182 48 -88.5529 49 -90.4944 50 -89.1515
51 -88.8873 52 -89.3176 53 -88.5550 54 -89.3639 55 -89.4576
56 -89.2869 57 -89.2291 58 -88.9742 59 -89.0417 60 -89.3935
61 -89.4726 62 -89.4800 63 -89.7188 64 -89.7867 65 -88.0755
66 -90.4156 67 -90.2138 68 -89.2976 69 -89.8226 70 -54.0468
71 -54.2536 72 -52.8406 73 -53.4279 74 -52.8557 75 -53.3247
76 -53.0825 77 -53.0726 78 -54.7445 79 -52.7220 80 -52.9625
81 -53.3710 82 -53.2378 83 -52.9023 84 -52.8407 85 -53.0908
86 -53.1910 87 -52.2461 88 -52.4700 89 -53.6552 90 -53.0868
91 -52.8014 92 -53.3715 93 -51.8885 94 -53.3806 95 -54.2076
96 -52.8616 97 -53.4209 98 -53.1035 99 -53.3665 100 -53.2665
101 -54.3874 102 -53.1440 103 -53.0858 104 -53.1482 105 -53.3664
106 -53.3480 107 -52.5762 108 -52.8756 109 -52.7225 110 -52.5300
111 -53.1390 112 -52.4148 113 -51.5965 114 -54.5343 115 -52.8380
116 -53.7402 117 -53.1783 118 -52.6502 119 -53.3622 120 -52.8765
121 -52.7835 122 -53.1576 123 -52.6543 124 -53.1120 125 -52.6280
126 -53.6074 127 -53.3866 128 -54.0715 129 -75.3118 130 -75.0454
131 -75.3088 132 -75.4341 133 -75.0631 134 -75.3820 135 -74.9148
136 -75.2298 137 -75.7060 138 -76.5117 139 -75.1813 140 -74.9292
141 -75.5669 142 -75.5540 143 -74.6235 144 -75.6765 145 -75.9723
146 -75.6526 147 -75.9808 148 -77.2827 149 -76.0935 150 -75.5380
151 -75.5270 152 -75.3324 153 -75.1248 154 -75.2117 155 -75.5479
156 -75.5414 157 -75.2819 158 -75.6339 159 -75.5767 160 -75.4322
161 -74.3822 162 -75.1618 163 -71.5193 164 -74.4247 165 -74.9822
166 -74.9883 167 -75.3237 168 -74.8355 169 -75.3930 170 -75.0055
171 -75.2420 172 -74.8931 173 -75.2612 174 -74.9350 175 -75.1476
176 -75.1289 177 -74.6693 178 -73.5053 179 -76.0552 180 -76.0073
181 -76.1047 182 -77.2570 183 -75.6367 184 -75.5311 185 -75.1896
186 -75.3990 187 -75.0807 188 -75.3828 189 -74.1873 190 -75.8390
191 -76.4998 192 -75.7254 193 -74.8896 194 -75.5003 195 -75.0207
196 -75.3968 197 -75.4701 198 -75.4101 199 -75.5003 200 -75.3656
201 -75.2700 202 -75.1196 203 -75.4828 204 -75.4126 205 -75.4364
206 -75.3653 207 -75.1754 208 -75.6271 209 -75.5839 210 -75.3755
211 -75.4215 212 -75.5143 213 -75.3712 214 -75.3367 215 -75.5296
216 -75.1709 217 -36.7795 218 -35.8225 219 -35.1514 220 -36.9736
221 -35.7663 222 -37.0667 223 -35.1501 224 -35.0434 225 -35.4491
226 -34.9153 227 -33.9989 228 -35.2896 229 -37.6135 230 -35.2299
231 -35.4255 232 -35.4096 233 -36.6567 234 -36.6377 235 -35.6081
236 -36.0129 237 -35.4131 238 -37.6669 239 -37.9933 240 -36.9295
241 -37.1857 242 -36.7145 243 -37.0859 244 -37.0210 245 -37.0283
246 -36.5774 247 -36.7982 248 -37.2287 249 -37.0899 250 -36.5668
251 -36.8934 252 -36.9121 253 -37.0777 254 -36.1894 255 -36.1288
256 -36.8600 257 -37.0008 258 -36.4519 259 -37.1254 260 -36.0799
261 -37.3445 262 -38.0814 263 -36.8593 264 -37.2460 265 -36.9815
266 -37.1167 267 -37.1553 268 -37.0184 269 -36.8371 270 -37.2127
271 -37.3015 272 -36.9532 273 -37.7434 274 -37.9469 275 -36.9755
276 -37.1938 277 -36.8276 278 -37.2298 279 -36.9574 280 -37.0504
281 -36.4979 282 -36.6045 283 -37.2453 284 -37.0837 285 -36.7433
286 -36.8159 287 -36.8248 288 -37.1023 289 -36.1655 290 -36.6077
291 -36.8741 292 -37.0002 293 -36.3582 294 -37.0543 295 -36.1090
296 -37.4082 297 -38.2354 298 -36.9053 299 -37.1133 300 -36.9232
301 -37.1266 302 -37.2724 303 -37.0219 304 -36.9976 305 -37.1751
306 -37.4132 307 -37.1669 308 -36.5738 309 -36.5499 310 -36.6724
311 -36.7743 312 -36.7167 313 -36.7947 314 -36.5963 315 -36.6115
316 -36.6548 317 -36.3180 318 -36.1905 319 -36.5084 320 -37.0588
321 -36.9722 322 -37.1426 323 -36.3328 324 -36.4404 325 -36.4101
326 -35.5535 327 -35.5344 328 -35.5227 329 -37.6994 330 -38.0692
331 -38.0385 332 -36.8558 333 -36.7152 334 -36.8355 335 -37.5709
336 -37.4438 337 -37.1831 338 -37.1295 339 -37.1366 340 -37.2965
341 -36.4886 342 -36.5791 343 -36.4571 344 -37.1711 345 -37.2177
346 -37.2514 347 -36.6511 348 -36.6736 349 -36.6308 350 -36.6885
351 -36.5943 352 -36.5399 353 -37.0069 354 -36.9418 355 -36.9213
356 -36.5337 357 -36.6369 358 -36.4954 359 -36.8407 360 -36.8548
361 -36.9964 362 -36.4298 363 -36.5213 364 -36.5023 365 -37.3985
366 -37.6020 367 -37.5276 368 -37.1363 369 -37.2027 370 -37.3234
371 -39.2118 372 -36.7074 373 -37.0067 374 -39.7454 375 -39.5680
376 -38.9394 377 -39.7279 378 -36.3336 379 -36.5027 380 -36.2090
E-fermi : 0.8057 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6500 2.00000
2 -21.2132 2.00000
3 -20.6618 2.00000
4 -20.5141 2.00000
5 -20.5046 2.00000
6 -20.4039 2.00000
7 -20.3390 2.00000
8 -20.2643 2.00000
9 -20.2460 2.00000
10 -20.2147 2.00000
11 -20.1918 2.00000
12 -20.1616 2.00000
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15 -20.0968 2.00000
16 -20.0755 2.00000
17 -20.0210 2.00000
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22 -19.7768 2.00000
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24 -19.7201 2.00000
25 -19.6984 2.00000
26 -19.6754 2.00000
27 -19.6612 2.00000
28 -19.6374 2.00000
29 -19.6230 2.00000
30 -19.6113 2.00000
31 -19.5854 2.00000
32 -19.5649 2.00000
33 -19.5174 2.00000
34 -19.4856 2.00000
35 -19.4681 2.00000
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38 -19.4008 2.00000
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40 -19.3286 2.00000
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53 -19.1108 2.00000
54 -19.0852 2.00000
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94 -12.8539 2.00000
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96 -12.7423 2.00000
97 -12.7353 2.00000
98 -12.6787 2.00000
99 -12.6273 2.00000
100 -12.5704 2.00000
101 -12.5310 2.00000
102 -12.4900 2.00000
103 -12.4692 2.00000
104 -12.4268 2.00000
105 -12.4079 2.00000
106 -12.3774 2.00000
107 -12.3436 2.00000
108 -12.3151 2.00000
109 -12.2884 2.00000
110 -12.2710 2.00000
111 -12.2314 2.00000
112 -12.2213 2.00000
113 -12.1991 2.00000
114 -12.1449 2.00000
115 -12.1415 2.00000
116 -12.1097 2.00000
117 -12.1022 2.00000
118 -12.0657 2.00000
119 -12.0480 2.00000
120 -11.9955 2.00000
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122 -11.9483 2.00000
123 -11.9185 2.00000
124 -11.9132 2.00000
125 -11.8935 2.00000
126 -11.8714 2.00000
127 -11.8467 2.00000
128 -11.8331 2.00000
129 -11.8280 2.00000
130 -11.7768 2.00000
131 -11.7551 2.00000
132 -11.7241 2.00000
133 -11.7162 2.00000
134 -11.6834 2.00000
135 -11.6183 2.00000
136 -11.6031 2.00000
137 -11.5926 2.00000
138 -11.5785 2.00000
139 -11.5220 2.00000
140 -11.5160 2.00000
141 -11.4565 2.00000
142 -11.4121 2.00000
143 -11.3928 2.00000
144 -11.3191 2.00000
145 -11.1661 2.00000
146 -11.0514 2.00000
147 -11.0477 2.00000
148 -10.6323 2.00000
149 -10.4858 2.00000
150 -10.3852 2.00000
151 -10.1421 2.00000
152 -10.0897 2.00000
153 -10.0609 2.00000
154 -9.8779 2.00000
155 -9.8300 2.00000
156 -9.8132 2.00000
157 -9.7727 2.00000
158 -9.6481 2.00000
159 -9.5936 2.00000
160 -9.4846 2.00000
161 -9.4733 2.00000
162 -9.4007 2.00000
163 -9.3786 2.00000
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165 -9.3059 2.00000
166 -9.1949 2.00000
167 -9.1831 2.00000
168 -9.1605 2.00000
169 -9.0766 2.00000
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176 -8.7286 2.00000
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178 -8.6443 2.00000
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200 -7.5670 2.00000
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212 -7.1820 2.00000
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238 -6.2970 2.00000
239 -6.2193 2.00000
240 -6.1760 2.00000
241 -6.1548 2.00000
242 -6.1242 2.00000
243 -6.0984 2.00000
244 -6.0718 2.00000
245 -6.0471 2.00000
246 -6.0329 2.00000
247 -6.0030 2.00000
248 -5.9968 2.00000
249 -5.9601 2.00000
250 -5.9078 2.00000
251 -5.8833 2.00000
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253 -5.8220 2.00000
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255 -5.7751 2.00000
256 -5.7522 2.00000
257 -5.7374 2.00000
258 -5.7306 2.00000
259 -5.7144 2.00000
260 -5.7059 2.00000
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263 -5.6403 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5184.47370 -8312.46301 -4982.17680 718.99444 -1739.01020 949.15314
Hartree 13020.64142 10474.88930 12488.55287 444.95280 -1740.93900 458.71775
E(xc) -4966.75998 -4968.43234 -4965.49568 1.57148 0.60932 1.38578
Local -22789.56345-17160.93015-22380.48596 -1126.13678 3532.73753 -1332.74783
n-local -577.67511 -581.13179 -541.89195 -10.28262 -3.90132 6.72132
augment 254.61808 256.64183 245.86149 0.23664 -2.26547 -5.08135
Kinetic 19036.89801 19120.46600 18898.33105 -32.38209 -37.46579 -105.17070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.6778597 -161.3232748 -227.6681103 -3.0461406 9.7650798 -27.0218889
in kB -62.4707036 -51.2410420 -72.3141235 -0.9675443 3.1016781 -8.5829509
external PRESSURE = -62.0086230 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.207E+02 -.294E+01 0.601E+02 0.238E+02 0.384E+01 -.645E+02 -.310E+01 -.915E+00 0.447E+01 -.457E-03 -.429E-03 0.305E-03
0.187E+02 0.428E+02 0.101E+02 -.216E+02 -.477E+02 -.111E+02 0.284E+01 0.496E+01 0.104E+01 -.106E-02 -.944E-03 0.467E-03
-----------------------------------------------------------------------------------------------
-.191E+02 0.174E+02 0.266E+02 0.106E-11 0.512E-12 -.634E-12 0.192E+02 -.175E+02 -.266E+02 -.104E-01 -.337E-02 0.751E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68798 1.48105 17.06836 -0.004178 0.000607 -0.011149
4.51514 1.48514 6.59176 0.013981 -0.004870 -0.007003
16.88519 4.76492 0.68785 -0.026280 0.009715 -0.001309
5.34700 4.13410 5.05515 0.011774 -0.002023 -0.009442
1.70454 1.81683 9.00477 -0.002747 0.002813 0.007797
4.82545 1.80838 13.45745 0.013401 0.002792 0.008728
1.65137 4.67027 10.61171 0.002404 0.012219 0.005640
4.63839 4.62800 11.99268 0.007164 -0.006644 -0.005915
0.32321 7.88350 17.00603 -0.001482 -0.017545 0.006953
4.36435 7.13969 6.14997 0.002784 -0.001516 0.003043
1.18907 10.23550 2.23030 -0.012878 -0.000517 -0.002708
4.23261 9.49816 3.76096 -0.002328 -0.000092 -0.006358
1.49718 6.44590 7.93577 0.018125 0.002604 0.000695
4.97266 6.84956 14.42622 0.004459 0.002150 -0.011014
5.10952 9.99056 13.86005 0.008700 -0.010599 -0.003720
1.41594 13.25501 0.05083 -0.004792 0.006895 0.002945
4.52706 13.78875 7.05467 0.010453 -0.006661 0.003064
1.73004 15.88654 2.19554 0.003432 -0.000481 -0.001092
4.17497 15.99432 4.65148 0.002072 -0.009647 0.002879
1.51090 14.59660 7.97861 -0.003927 -0.009522 0.006431
4.46496 13.03529 14.78726 -0.013607 0.001531 -0.009742
1.64935 16.18808 10.72445 -0.015016 -0.006020 0.003712
4.68693 15.87687 12.37535 -0.003944 0.004057 -0.002997
6.91446 2.12089 15.69446 0.016312 0.007943 -0.007064
9.98679 1.62013 6.54198 0.007868 0.008340 -0.001485
7.07180 5.24968 2.94557 0.007853 0.004470 -0.003999
9.75635 4.08279 4.28153 0.024570 0.016036 0.008440
7.27415 1.47244 8.43249 0.009529 0.004637 0.004342
9.88624 2.06154 14.61887 -0.002882 0.004172 0.003007
7.53296 4.35422 9.99555 0.012185 -0.006201 0.002903
9.81819 4.39582 12.43624 -0.009735 0.028817 0.024833
7.24074 7.01570 0.32942 -0.003694 -0.001689 0.003435
10.00295 7.37282 5.66035 -0.014456 0.001380 -0.014139
7.01162 9.90253 2.01737 -0.003438 0.001709 0.010235
9.76603 10.19347 3.88793 -0.005101 0.003972 -0.005343
7.66717 6.87233 7.90119 0.017936 -0.002793 -0.003504
7.66893 11.19441 11.31937 -0.015613 -0.013962 0.000159
10.30060 11.39880 12.86497 -0.011899 -0.006859 -0.026803
7.21809 12.20867 16.60679 -0.011768 -0.001680 0.006346
10.27921 13.27206 6.58888 -0.003939 -0.003283 0.006338
7.15938 15.98520 3.33390 -0.001647 0.001468 0.010100
10.03248 16.00889 4.69927 0.004588 -0.009991 0.003201
7.50649 13.66285 8.61894 -0.004294 -0.021406 -0.003724
10.26484 13.81279 14.77527 -0.017254 -0.013363 0.007821
7.39866 16.15873 10.60539 0.002386 -0.009718 -0.011037
9.62864 16.52673 13.01428 -0.007484 0.017311 0.007504
12.34307 1.18212 16.72023 -0.000591 0.018575 0.001490
15.97338 1.35333 7.52925 -0.002151 -0.008695 -0.000588
14.07844 3.28670 1.48885 -0.005632 -0.004688 0.001815
15.39376 3.03147 4.65618 -0.010157 0.000061 0.000497
12.92074 1.82930 8.96259 0.006516 -0.000132 0.003353
15.46003 0.18914 15.57630 0.001609 0.002411 0.003926
13.03889 3.89727 11.43399 0.014076 0.005447 0.001779
15.91354 5.05614 12.26748 -0.008396 -0.008073 -0.014120
13.28526 8.05465 16.96391 -0.009787 0.019468 0.013586
17.01285 5.55981 5.57899 -0.015861 -0.006564 0.015645
12.16148 10.58574 1.53953 0.000427 0.001842 0.013555
16.82354 10.34897 5.16274 -0.006721 -0.016990 -0.003697
15.31628 8.20844 14.39393 -0.007439 -0.001877 0.007245
12.39221 12.17087 11.09818 -0.002496 -0.004590 -0.021632
14.95820 11.30606 12.94220 -0.006824 -0.000329 0.002709
12.66349 13.60406 16.83067 -0.010945 -0.012886 0.007207
16.06982 13.11705 6.80148 0.013686 -0.000176 0.005600
11.99445 16.29092 2.01787 -0.005372 0.013934 0.007044
14.39391 13.45265 4.31105 0.003052 0.002379 0.007855
13.21025 13.28997 8.49077 -0.004576 -0.008718 0.009445
15.69725 13.32178 15.27607 0.001825 0.000669 -0.003935
13.68179 15.80595 10.68126 -0.002569 -0.021708 -0.002944
16.22704 15.99055 12.73717 -0.004733 0.007513 0.002509
1.37353 0.57061 1.55308 -0.014236 0.000727 0.012460
0.91435 3.41690 0.01688 -0.004824 -0.012445 -0.007584
4.04972 5.43955 5.37893 -0.002313 0.014218 -0.009525
3.23139 2.15076 7.87392 -0.014685 0.007859 -0.013569
5.83411 5.03483 10.58611 -0.008927 -0.000418 -0.001240
17.07465 9.15729 1.25883 -0.008523 0.028700 -0.007933
2.80618 9.22052 2.49891 0.022459 -0.001616 -0.000159
2.85096 7.57140 7.26911 -0.021474 -0.006136 -0.007005
17.16782 8.43314 9.18089 -0.042358 -0.007318 0.016485
4.02368 11.56829 13.55776 -0.000712 0.026190 0.002499
6.47656 10.14236 12.44494 0.020477 -0.009672 0.012235
16.97373 8.54734 15.28134 -0.003014 -0.009253 -0.010852
1.48363 12.03339 1.55326 -0.014509 0.001324 0.005775
4.85911 14.82075 13.99999 -0.009947 0.005739 0.004515
3.18642 15.34436 11.37114 0.017646 0.001699 -0.010034
3.08232 12.98933 16.24731 -0.009776 -0.001695 -0.004719
10.50221 5.78725 4.72030 0.003621 -0.010549 0.007514
11.54003 4.98523 11.73059 -0.017803 0.006149 -0.007275
8.57677 2.94050 15.59760 -0.021785 0.001726 -0.008286
10.18797 11.48762 5.56926 0.016880 0.006137 -0.007229
5.84163 7.28951 7.40047 0.001842 -0.001433 -0.002715
6.52615 6.76656 15.63849 -0.007450 -0.017951 0.006885
6.93187 12.28155 9.86465 -0.004712 0.024139 0.005943
8.85508 12.90653 15.55020 0.008398 -0.013076 0.003024
15.85517 1.47927 5.61654 0.036696 0.002499 0.004031
15.30429 2.58269 2.73977 0.003857 -0.008552 0.002961
14.68121 2.35867 8.42602 -0.010256 0.002050 0.003116
11.66451 2.04339 7.42483 0.002378 0.000159 -0.004232
12.71613 0.15997 9.91179 0.000378 0.015932 0.007826
15.42359 6.37581 13.67380 0.007186 0.000805 0.010598
13.58566 0.40344 15.54805 0.007923 0.014377 -0.000633
11.78406 7.02161 7.69483 0.025261 -0.004637 -0.036831
14.71229 9.43781 13.06364 0.007854 0.012610 -0.008600
11.82560 11.96624 0.26371 -0.004978 0.025962 0.003985
15.63431 14.31129 5.45419 -0.024916 0.012706 0.005799
12.68466 14.67830 1.28291 -0.001764 -0.000972 -0.000796
16.44209 14.42630 13.83389 -0.006089 -0.018116 -0.008822
6.82464 4.18521 6.15343 -0.009164 -0.053448 0.000358
3.48748 2.12571 14.69306 0.007035 -0.004359 0.000069
3.45925 6.40989 15.41876 0.005880 0.003665 -0.003903
4.75414 9.81547 15.72442 0.017450 -0.024027 0.002429
1.43311 15.82025 6.58256 -0.045163 -0.019696 -0.010785
7.11884 6.84442 3.86134 -0.044702 -0.005205 -0.005947
7.68369 10.50137 15.86973 0.044094 0.023409 -0.007279
7.46199 15.86796 1.55122 -0.027810 0.010101 -0.007987
15.61827 16.76437 8.07409 0.033931 -0.019192 -0.010272
13.09204 4.78373 1.85984 -0.015849 -0.008140 -0.028809
15.95339 16.03928 16.82854 0.036526 0.026114 0.006205
13.36238 2.63495 12.77061 0.053546 0.000175 -0.009693
0.57879 6.59264 4.24151 0.000190 -0.036535 -0.019642
15.22608 9.43617 4.88162 0.007762 0.008289 -0.013915
11.09185 13.50220 10.78032 -0.014333 0.000902 0.022591
15.27264 13.05963 2.70454 0.020452 -0.026072 0.026947
12.89448 15.30140 12.30031 0.033521 -0.018577 -0.000473
4.45593 11.96926 6.75076 0.030669 -0.000193 -0.002304
8.16602 8.22756 9.06271 0.001884 -0.004765 -0.000649
13.30198 17.05696 3.11034 -0.011125 0.009538 -0.002639
13.76814 3.81079 5.12456 0.017869 0.025507 0.006019
11.43204 6.93095 15.36120 -0.001175 0.052298 0.023449
4.68146 2.63760 5.41751 0.024225 0.004139 0.001155
5.79793 4.28920 3.44834 0.012765 0.013579 0.009225
0.36807 1.70415 8.04627 0.002334 -0.006304 0.002914
1.82186 0.52429 10.02845 -0.006452 0.005577 -0.010378
4.78861 3.02722 12.35671 0.006430 0.004625 -0.000454
1.54293 3.14785 9.99204 0.004006 -0.011014 -0.010050
5.00213 5.62966 13.25761 -0.000960 0.001337 0.001070
3.00447 4.81738 11.55243 -0.000010 0.002773 -0.001108
16.33908 1.43559 16.31341 -0.006532 -0.011240 0.005264
16.84045 6.30688 0.10085 0.005325 0.016696 0.001602
4.35065 8.28042 4.90527 0.002124 -0.010419 0.006530
5.66230 9.70560 2.97720 -0.002854 0.008125 0.002550
0.97993 5.35626 6.79769 0.017629 -0.011388 -0.018560
1.89167 5.69421 9.33576 0.002658 -0.004452 -0.019436
4.82045 8.30229 13.59048 -0.005258 0.009275 -0.002979
0.11735 7.35347 8.19894 0.006488 0.002412 -0.017757
4.33115 14.67075 5.62029 0.002853 0.010084 -0.012147
1.70006 14.75589 0.95483 -0.005919 -0.000825 0.004510
4.09332 0.14895 5.64804 -0.002133 0.017865 0.004023
5.67310 16.07421 3.85173 0.004208 -0.012660 -0.001177
3.06218 15.91774 3.38480 0.002237 0.000436 0.004440
3.13605 14.10443 7.95908 -0.007282 0.004079 0.012120
0.28146 13.47654 7.69780 0.015083 0.024337 -0.007102
1.17029 15.18831 9.47573 -0.008393 0.005911 -0.002541
4.58644 0.33572 12.77286 -0.000911 -0.017390 -0.006878
5.97817 15.73980 11.31231 -0.002341 0.000232 0.006425
17.05924 13.20524 16.34811 0.003020 -0.007793 -0.004159
9.68034 2.91167 5.50476 -0.003225 0.002068 0.007828
8.40927 4.31208 3.34299 0.005706 -0.010372 0.003312
8.65220 1.36614 7.49261 0.003014 -0.000439 0.000858
5.94733 1.25087 7.42807 0.007018 0.000711 -0.006698
7.25484 0.32352 9.61124 -0.004403 -0.000005 0.002291
10.19925 2.88999 13.23192 0.013692 -0.017036 -0.012241
7.23201 2.92127 9.17973 0.002107 -0.004673 -0.005908
9.19779 5.40984 13.46544 0.001828 -0.003576 -0.013870
8.76300 4.13026 11.06107 0.011099 -0.006223 -0.002699
6.29201 1.81111 14.19432 0.005486 -0.006873 -0.001984
6.89376 5.69758 1.34893 -0.004085 0.011129 0.001536
9.87036 8.71761 4.68067 -0.002674 0.008170 0.000385
7.05662 8.44090 1.17146 -0.000892 0.005407 0.003892
10.94661 10.36529 2.69528 -0.001552 0.006757 0.002703
8.31427 10.11998 3.09511 -0.011757 0.004599 -0.009360
8.68506 7.00096 6.58484 -0.002544 0.003668 0.015076
7.89387 5.45925 8.76755 0.003512 -0.008154 0.001497
10.16544 10.07775 13.82922 0.018126 -0.000839 -0.001580
10.90354 12.65209 13.72781 0.000792 -0.022233 0.001027
11.37420 10.98508 11.65995 0.018045 -0.003135 0.008310
8.85082 11.89676 12.25490 0.004314 0.005511 0.008669
8.87057 6.94783 0.05817 0.011648 -0.027652 -0.012921
6.90535 11.21269 1.08645 -0.017121 0.003005 -0.000433
10.32319 14.64141 5.57391 -0.000026 0.004236 -0.007172
10.20432 0.23268 5.57377 0.000407 -0.002260 0.002849
10.73889 16.05615 3.18669 0.013666 0.010341 -0.002131
8.35952 15.95010 4.36817 -0.000062 0.021065 -0.004657
8.87418 13.39707 7.58833 0.001041 0.002752 -0.003704
6.06343 14.04327 7.74498 -0.021256 -0.005916 -0.011817
9.83441 15.11874 13.84040 -0.005097 -0.000140 -0.003588
7.87372 14.94617 9.58430 -0.008901 0.002074 0.013777
9.36259 0.55048 14.14732 0.011884 -0.007332 -0.014708
8.46147 16.38938 11.84432 -0.005216 0.003803 0.001997
5.83913 12.67380 15.63603 -0.010256 -0.002370 0.002662
11.65029 0.21777 0.75712 0.012659 0.019489 0.001470
13.24310 2.31759 0.49261 -0.009387 -0.017439 0.004373
16.62728 4.12256 4.87190 -0.000181 0.004545 0.001379
12.65020 3.07299 10.03685 0.002721 0.000573 0.005119
0.22476 5.10969 11.39022 -0.016835 0.007598 0.008597
14.54281 4.76574 11.34387 -0.019183 -0.018637 0.010042
11.19125 1.82964 15.72785 0.003749 0.000066 0.005158
14.30607 7.49073 0.97856 0.045561 -0.049216 -0.013168
12.49067 9.29075 0.54417 -0.017101 -0.007412 -0.009175
16.47630 11.71968 6.02831 0.001787 0.004903 0.006530
0.45130 10.56035 3.71587 -0.015791 -0.000403 -0.006786
15.62960 6.17411 6.23654 0.004190 -0.017722 -0.032084
11.24716 7.82778 6.64779 -0.017799 -0.008950 0.020225
15.31997 11.92572 14.44546 0.015022 0.005317 -0.012370
16.31143 11.59553 12.01764 -0.002481 -0.001095 -0.021012
13.70022 12.08057 12.14731 0.001293 0.003347 0.010251
14.15333 8.39008 15.60118 -0.004010 -0.008795 -0.010143
12.22941 6.86610 16.55674 -0.001668 -0.015911 -0.023143
14.62516 12.97812 7.66148 0.019513 0.004260 -0.007962
11.78071 13.36936 7.50196 0.005890 -0.003547 0.002314
13.00849 12.02250 9.54885 0.020998 -0.003577 0.003912
13.56998 14.64158 9.42603 -0.005074 -0.011891 0.004258
15.93342 17.12553 13.95563 0.001916 0.008703 0.001320
0.53221 16.23957 11.96262 -0.012535 0.001079 -0.006102
15.20953 16.04391 11.39946 -0.014225 -0.008264 -0.001165
14.24889 13.55521 16.15610 -0.001201 0.004509 0.007003
11.60364 14.21691 15.70808 -0.025148 -0.013836 -0.006998
16.94116 4.84559 2.16654 -0.008497 -0.002754 0.011091
1.65047 0.98040 16.06733 0.011775 -0.013649 -0.006056
3.96953 10.75144 4.49683 -0.017470 0.005308 0.000910
0.24098 8.00315 10.18825 0.014505 0.001329 -0.005024
1.77917 7.63651 17.04391 0.008114 -0.024266 0.006056
16.13497 8.80821 9.16721 0.001889 0.027090 0.009433
6.99809 0.82378 16.44526 0.018448 0.001849 -0.003840
5.95081 2.98446 16.45090 -0.014755 0.014370 0.004184
10.73362 3.45392 3.34362 0.022204 -0.015291 -0.003711
8.38762 10.13128 10.58184 0.021881 -0.015292 0.001324
7.08943 13.37806 0.42140 -0.002578 0.004186 0.002753
10.84283 16.88913 12.26703 -0.017585 -0.006837 -0.003846
15.39397 4.16759 0.47093 0.013384 0.011842 0.002392
16.13656 3.84775 13.11374 0.012445 -0.010010 -0.000285
0.63533 9.55308 6.01688 0.016063 -0.018494 0.002445
13.37636 10.79530 2.37008 -0.004806 -0.004019 0.002849
12.18004 7.68901 8.47457 -0.014756 -0.001543 0.008865
12.61585 6.40365 7.31401 -0.001528 -0.012257 0.013787
13.20724 14.33326 4.11943 -0.023048 0.021366 0.003700
0.60146 15.53812 3.10214 0.007156 0.009444 -0.004252
13.84429 12.20155 4.91257 0.023859 0.022763 -0.003481
0.91849 1.01708 2.45949 -0.003180 0.006053 -0.005789
1.88155 3.64769 0.50377 -0.000258 -0.023383 -0.002098
3.28198 4.97411 6.01843 -0.005072 0.008831 0.007147
2.81642 3.00876 7.30581 -0.015902 0.004548 0.008323
6.02366 6.11826 10.70560 -0.020333 0.002779 0.002207
16.26910 9.82248 0.89995 -0.008843 0.007458 0.006974
2.44453 8.18259 2.62305 0.020744 -0.003321 0.005834
2.26968 8.30179 6.67327 -0.012949 -0.001792 0.009742
2.95069 11.36001 13.72154 -0.004335 0.020239 0.002340
5.84460 9.63108 11.68213 0.010138 0.011637 -0.010869
0.62963 8.18128 14.59661 0.002592 -0.012815 0.005912
0.88911 12.59310 2.29832 -0.006251 0.009699 -0.006243
5.93272 14.90187 14.26110 0.001158 -0.015699 0.009731
2.75943 14.47322 11.90393 0.018078 -0.002804 0.003230
3.13705 11.88971 16.39558 0.015948 0.004631 -0.013313
10.77124 6.12863 3.69975 -0.005061 -0.002641 -0.007703
11.33683 5.51868 10.78425 -0.010330 0.006235 -0.001337
8.48160 3.92615 15.09260 -0.020295 0.001981 0.004201
11.23942 11.15271 5.67670 -0.005757 -0.019312 -0.011231
5.89662 8.39433 7.51106 -0.026273 -0.002241 -0.006529
6.84232 5.71137 15.49468 0.014973 0.002255 0.005052
6.46799 11.47949 9.25477 0.009989 0.005850 -0.007609
9.43338 11.97065 15.66543 0.013299 -0.002813 0.000727
16.82660 1.13521 5.21532 0.001390 -0.018419 0.000039
15.22636 1.48851 2.67574 0.020449 -0.003720 0.006516
14.59184 3.38549 8.03417 -0.020945 0.004251 0.003253
12.35389 1.84251 6.57971 0.004590 -0.012840 -0.002961
12.01685 16.75573 9.30356 0.000226 0.014615 -0.007095
15.93981 5.87410 14.51928 0.004550 -0.011895 -0.007050
13.37374 0.94189 14.60836 -0.010501 0.005363 0.007187
13.62137 9.24832 13.06638 0.000229 0.026037 -0.003058
11.62033 11.38939 16.49237 0.008423 0.004069 -0.002808
15.19783 15.22704 5.87364 -0.013627 -0.001959 -0.009214
12.44712 13.92182 2.05176 0.011841 0.000682 0.006185
16.73593 13.60315 13.15484 0.009913 -0.005442 0.002626
2.37895 1.04566 1.51326 0.000646 -0.015690 0.003250
1.06306 3.64805 16.09482 -0.002616 -0.001048 -0.005658
3.54561 5.63234 4.41646 -0.004134 0.007245 0.004512
3.93889 2.62276 8.58591 -0.004990 -0.005069 0.006589
5.24895 4.95398 9.64911 -0.001546 0.011567 0.001363
16.59543 8.57538 2.06683 0.007679 0.005031 0.013883
3.29952 9.22474 1.50659 0.003463 -0.011310 0.000431
3.23543 8.15830 8.12334 -0.014486 -0.008105 0.006633
4.12026 11.92708 12.51947 -0.003576 -0.001340 -0.000615
7.20376 9.34609 12.70337 0.015299 -0.005521 -0.006005
17.07088 9.64752 15.35953 -0.022357 -0.000012 0.000990
2.52800 12.23039 1.87360 0.002715 -0.021687 0.005943
4.36807 15.48995 14.73705 -0.016943 0.007923 -0.005712
3.62984 14.91211 10.45536 0.009553 -0.006708 0.002382
3.72984 13.36949 17.06616 -0.006820 -0.013703 0.001114
11.48050 5.54475 5.17969 -0.001508 -0.020888 -0.005676
11.81162 5.77290 12.45612 -0.014510 0.006293 0.007629
8.91744 3.12038 16.63100 -0.005032 -0.006689 -0.003261
9.65169 10.88348 6.32620 0.006915 0.005931 0.008465
5.31137 6.98618 8.32803 0.006386 0.005873 0.002568
7.31551 7.32068 15.09250 -0.006354 -0.011524 -0.009003
6.06524 12.83607 10.27939 -0.003039 0.018367 -0.009755
8.32324 12.72188 14.58996 0.000278 0.012985 -0.009789
15.12891 0.69220 5.33741 0.003870 0.009357 -0.009846
16.32099 2.81691 2.37778 0.000568 -0.019090 -0.003674
15.13087 2.50427 9.42884 -0.000047 -0.003427 0.005490
11.60673 3.15123 7.43412 -0.021777 0.003534 -0.009515
12.11822 0.51460 10.77565 -0.003458 0.015237 -0.006699
14.37674 6.01340 13.76580 -0.005946 0.020216 0.008839
13.26230 16.52538 15.35307 0.020684 -0.005063 -0.004109
15.06278 9.05996 12.08581 0.003372 -0.003771 0.003445
10.84398 12.40742 0.53346 -0.002199 0.023069 -0.002605
16.51446 14.59813 4.85936 -0.001400 -0.013830 -0.003258
13.75808 14.87973 1.45838 -0.001540 -0.021017 -0.002712
0.25173 14.69929 14.29059 -0.004999 -0.020038 0.009442
6.50581 4.21193 7.20120 -0.000045 0.009251 -0.000942
7.39437 3.25909 6.01682 0.009966 0.008316 0.005700
7.50930 5.02181 5.98707 -0.012574 -0.001402 -0.003614
3.58763 3.13796 15.11062 -0.019033 0.001562 0.003927
2.49854 2.03173 14.22233 -0.002200 0.019227 0.005658
3.54103 1.40713 15.52115 0.013644 0.004594 -0.003709
3.36603 7.05796 16.29666 -0.010815 0.004876 -0.002821
2.53279 6.45744 14.82779 0.004288 0.019890 -0.001078
3.58138 5.37728 15.78309 0.015112 0.006541 -0.002321
5.19254 8.92431 16.18730 0.013122 0.006680 -0.003928
4.95114 10.67385 16.36767 -0.010800 0.003068 0.000006
3.65996 9.64631 15.68218 0.000687 0.021249 0.003637
0.43334 16.21688 6.39534 0.007354 0.018521 -0.002949
2.11534 16.66064 6.74987 -0.002278 -0.001927 0.005580
1.74306 15.29749 5.66472 0.009669 -0.003636 0.009152
6.25323 7.43924 3.55483 0.007693 0.005727 0.006002
7.10369 6.75456 4.94941 0.004076 -0.000844 -0.000855
8.00803 7.42487 3.58106 0.000946 -0.015741 -0.004479
6.99831 9.70470 16.14845 0.008517 0.007474 0.004350
7.80369 10.52719 14.77954 -0.000491 -0.002870 0.002881
8.66532 10.21801 16.28088 0.002265 -0.019449 -0.003505
7.27709 14.81126 1.21109 0.018141 0.001337 0.001306
6.77066 16.51650 0.99390 0.001067 0.001564 0.009924
8.50122 16.13603 1.32259 0.009494 -0.013545 -0.004389
16.23204 15.95634 7.67835 0.001312 0.002053 0.006454
15.72831 16.73272 9.16815 -0.000866 -0.001359 0.001333
14.56897 16.53406 7.83865 0.000692 0.020159 -0.000571
12.25665 4.44139 2.49405 -0.002503 0.018568 0.005291
13.65391 5.56678 2.38214 -0.005685 0.000980 0.006752
12.66622 5.20800 0.93747 -0.010709 0.013169 0.008779
17.01469 15.76812 16.79303 -0.006551 -0.020035 0.004433
15.34262 15.13761 16.85320 0.001234 -0.003308 0.000215
15.79099 16.54784 0.64460 -0.008268 -0.002107 -0.000497
14.28777 2.07252 12.57775 -0.002083 -0.013306 0.004916
13.46295 3.12640 13.75063 -0.010524 -0.004530 -0.001348
12.50999 1.94546 12.82475 0.001687 0.005506 0.000273
0.95887 7.54051 4.64694 -0.015544 -0.003638 0.007546
1.41106 6.08257 3.73524 -0.000001 -0.003856 0.005592
16.96314 6.86589 3.48777 -0.000494 0.012928 0.004274
14.60475 9.94705 4.13112 0.000942 0.008558 0.008077
15.39298 8.40706 4.53547 0.016106 0.007471 0.004558
14.64470 9.37769 5.81423 0.007388 0.014513 0.000742
11.39825 14.40610 10.25429 -0.012554 0.005089 -0.004288
10.43018 12.94329 10.09644 0.002422 0.021833 -0.002969
10.48304 13.78541 11.64110 -0.006831 0.017759 -0.007212
15.73348 13.95768 2.26741 -0.013083 -0.000215 -0.007475
16.07950 12.34979 2.93423 -0.002446 0.002103 -0.007644
14.62906 12.58951 1.95255 0.001427 0.009957 -0.006386
13.45362 14.44904 12.71160 0.009816 0.002015 -0.004613
13.07195 16.16045 12.96627 -0.015183 0.000560 0.002481
11.83882 15.06208 12.34386 0.002375 0.016082 -0.005417
3.50394 11.66461 6.29907 0.003719 0.020714 -0.001619
5.27634 11.61495 6.11388 0.002783 -0.012877 0.001434
4.53505 11.47083 7.72985 0.008356 -0.005792 -0.003118
9.19676 8.08345 9.41917 -0.005885 -0.015759 -0.000003
8.11687 9.21368 8.57969 -0.018453 -0.000890 0.002807
7.51594 8.24432 9.94847 -0.001651 0.012403 0.002879
13.40144 16.47698 4.03743 0.011674 -0.001499 -0.003089
14.28012 17.06087 2.61170 -0.006747 -0.018086 -0.005363
12.98591 0.93737 3.37997 -0.013441 -0.002554 -0.001330
13.69395 3.98566 6.20390 -0.006221 0.000896 -0.001346
13.69540 4.79193 4.63492 -0.030059 0.001242 0.004606
12.91105 3.19919 4.80580 -0.000054 0.011593 0.000257
15.84075 6.72616 7.02241 0.000383 0.023204 0.031327
11.02557 6.36156 8.15065 0.003642 0.008875 0.010720
0.69948 9.22606 8.95104 -0.000744 -0.003456 -0.004657
16.14900 11.90301 11.11014 0.001638 -0.014464 0.033831
10.14797 9.20202 13.40918 -0.000015 0.002570 0.000597
9.14796 6.45909 16.41383 0.000014 -0.000887 0.008275
15.05078 6.95804 0.63648 -0.013824 0.013722 0.019956
10.69046 7.74089 15.43806 -0.004090 -0.005995 -0.005745
12.06610 7.11615 14.47794 -0.002199 -0.016187 -0.005402
10.90787 5.97776 15.20660 0.020651 -0.007384 0.008588
-----------------------------------------------------------------------------------
total drift: 0.084400 -0.079283 0.034956
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3592304518 eV
energy without entropy= -2279.3828383556 energy(sigma->0) = -2279.36709975
d Force = 0.2963632E-01[ 0.170E-04, 0.593E-01] d Energy = 0.2966799E-01-0.317E-04
d Force = 0.7701801E+00[ 0.658E+00, 0.882E+00] d Ewald = 0.7701732E+00 0.686E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2106066E-02 (-0.5493096E-01)
number of electron 1204.0000364 magnetization
augmentation part 54.0290004 magnetization
free energy = -0.227936134528E+04 energy without entropy= -0.227938501206E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1094856E-02 (-0.1435078E-02)
number of electron 1204.0000363 magnetization
augmentation part 54.0299311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
0.8923
free energy = -0.227936244014E+04 energy without entropy= -0.227938611650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1905129E-03 (-0.4353118E-04)
number of electron 1204.0000363 magnetization
augmentation part 54.0295106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
1.0601 1.6716
free energy = -0.227936224963E+04 energy without entropy= -0.227938593069E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6883430E-04 (-0.3492753E-04)
number of electron 1204.0000363 magnetization
augmentation part 54.0294281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
1.8307 0.9886 0.8980
free energy = -0.227936218079E+04 energy without entropy= -0.227938587491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7571507E-06 (-0.9533402E-05)
number of electron 1204.0000363 magnetization
augmentation part 54.0294281 magnetization
free energy = -0.227936218003E+04 energy without entropy= -0.227938587815E+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 -89.4993 2 -89.9764 3 -90.2980 4 -88.6769 5 -89.6443
6 -88.8978 7 -90.0177 8 -89.2646 9 -89.2526 10 -88.8333
11 -89.0643 12 -88.8643 13 -89.4123 14 -88.7348 15 -88.5809
16 -89.8713 17 -89.9063 18 -90.1446 19 -91.0133 20 -89.6065
21 -88.6556 22 -89.4827 23 -89.0072 24 -88.1884 25 -90.1277
26 -89.0552 27 -89.2907 28 -90.0628 29 -89.0959 30 -89.1669
31 -87.6732 32 -89.1430 33 -89.3322 34 -89.1549 35 -90.0127
36 -88.8460 37 -88.5519 38 -89.2870 39 -87.9728 40 -90.6519
41 -91.3750 42 -90.9555 43 -90.1173 44 -88.9942 45 -89.8628
46 -89.1880 47 -90.1143 48 -88.5509 49 -90.5010 50 -89.1517
51 -88.8847 52 -89.3128 53 -88.5520 54 -89.3654 55 -89.4659
56 -89.2828 57 -89.2377 58 -88.9756 59 -89.0391 60 -89.3925
61 -89.4694 62 -89.4792 63 -89.7179 64 -89.7863 65 -88.0732
66 -90.4200 67 -90.2125 68 -89.2957 69 -89.8230 70 -54.0426
71 -54.2526 72 -52.8362 73 -53.4211 74 -52.8553 75 -53.3257
76 -53.0814 77 -53.0722 78 -54.7445 79 -52.7217 80 -52.9690
81 -53.3690 82 -53.2365 83 -52.8995 84 -52.8379 85 -53.0873
86 -53.1993 87 -52.2445 88 -52.4744 89 -53.6605 90 -53.0857
91 -52.8038 92 -53.3788 93 -51.8848 94 -53.3785 95 -54.2097
96 -52.8624 97 -53.4213 98 -53.1006 99 -53.3642 100 -53.2617
101 -54.3897 102 -53.1418 103 -53.0906 104 -53.1447 105 -53.3638
106 -53.3461 107 -52.5728 108 -52.8753 109 -52.7238 110 -52.5299
111 -53.1327 112 -52.4175 113 -51.5944 114 -54.5325 115 -52.8372
116 -53.7425 117 -53.1741 118 -52.6449 119 -53.3586 120 -52.8821
121 -52.7811 122 -53.1559 123 -52.6502 124 -53.1136 125 -52.6320
126 -53.6078 127 -53.3867 128 -54.0725 129 -75.3094 130 -75.0501
131 -75.3031 132 -75.4284 133 -75.0640 134 -75.3793 135 -74.9187
136 -75.2328 137 -75.7072 138 -76.5156 139 -75.1784 140 -74.9323
141 -75.5630 142 -75.5576 143 -74.6289 144 -75.6716 145 -75.9718
146 -75.6532 147 -75.9779 148 -77.2825 149 -76.0917 150 -75.5339
151 -75.5342 152 -75.3306 153 -75.1235 154 -75.2064 155 -75.5465
156 -75.5413 157 -75.2779 158 -75.6316 159 -75.5716 160 -75.4282
161 -74.3792 162 -75.1624 163 -71.5278 164 -74.4231 165 -74.9860
166 -74.9932 167 -75.3321 168 -74.8363 169 -75.4033 170 -75.0129
171 -75.2509 172 -74.8939 173 -75.2596 174 -74.9247 175 -75.1494
176 -75.1302 177 -74.6695 178 -73.5045 179 -76.0580 180 -76.0041
181 -76.1066 182 -77.2586 183 -75.6452 184 -75.5360 185 -75.1780
186 -75.4006 187 -75.0835 188 -75.3778 189 -74.1833 190 -75.8376
191 -76.5078 192 -75.7247 193 -74.8849 194 -75.5033 195 -75.0286
196 -75.3950 197 -75.4697 198 -75.4193 199 -75.4962 200 -75.3654
201 -75.2694 202 -75.1248 203 -75.4834 204 -75.4090 205 -75.4281
206 -75.3663 207 -75.1826 208 -75.6240 209 -75.5884 210 -75.3826
211 -75.4265 212 -75.5113 213 -75.3738 214 -75.3346 215 -75.5264
216 -75.1652 217 -36.7762 218 -35.8172 219 -35.1479 220 -36.9784
221 -35.7621 222 -37.0773 223 -35.1477 224 -35.0343 225 -35.4446
226 -34.9147 227 -33.9972 228 -35.2889 229 -37.6225 230 -35.2246
231 -35.4216 232 -35.4209 233 -36.6533 234 -36.6466 235 -35.5980
236 -36.0112 237 -35.4194 238 -37.6662 239 -37.9899 240 -36.9249
241 -37.1778 242 -36.7160 243 -37.0850 244 -37.0229 245 -37.0271
246 -36.5783 247 -36.8047 248 -37.2246 249 -37.0873 250 -36.5615
251 -36.8913 252 -36.9105 253 -37.0833 254 -36.1884 255 -36.1358
256 -36.8646 257 -37.0007 258 -36.4537 259 -37.1310 260 -36.0744
261 -37.3452 262 -38.0843 263 -36.8582 264 -37.2440 265 -36.9803
266 -37.1141 267 -37.1519 268 -37.0164 269 -36.8369 270 -37.2126
271 -37.3005 272 -36.9524 273 -37.7427 274 -37.9443 275 -36.9737
276 -37.1857 277 -36.8290 278 -37.2268 279 -36.9585 280 -37.0505
281 -36.5007 282 -36.6087 283 -37.2398 284 -37.0805 285 -36.7374
286 -36.8134 287 -36.8241 288 -37.1098 289 -36.1629 290 -36.6117
291 -36.8780 292 -37.0001 293 -36.3613 294 -37.0586 295 -36.1058
296 -37.4056 297 -38.2394 298 -36.9042 299 -37.1116 300 -36.9196
301 -37.1260 302 -37.2675 303 -37.0203 304 -36.9984 305 -37.1697
306 -37.4123 307 -37.1653 308 -36.5722 309 -36.5547 310 -36.6644
311 -36.7737 312 -36.7166 313 -36.7966 314 -36.5941 315 -36.6103
316 -36.6538 317 -36.3236 318 -36.1862 319 -36.5068 320 -37.0610
321 -36.9577 322 -37.1382 323 -36.3421 324 -36.4426 325 -36.4100
326 -35.5444 327 -35.5390 328 -35.5272 329 -37.6988 330 -38.0714
331 -38.0306 332 -36.8624 333 -36.7115 334 -36.8306 335 -37.5745
336 -37.4408 337 -37.1906 338 -37.1335 339 -37.1248 340 -37.2970
341 -36.4936 342 -36.5769 343 -36.4474 344 -37.1596 345 -37.2167
346 -37.2468 347 -36.6567 348 -36.6779 349 -36.6324 350 -36.6859
351 -36.6002 352 -36.5447 353 -37.0032 354 -36.9474 355 -36.9185
356 -36.5350 357 -36.6324 358 -36.4857 359 -36.8397 360 -36.8605
361 -36.9987 362 -36.4326 363 -36.5228 364 -36.5029 365 -37.3950
366 -37.5997 367 -37.5286 368 -37.1405 369 -37.2091 370 -37.3220
371 -39.1820 372 -36.7028 373 -37.0015 374 -39.7660 375 -39.5686
376 -38.9526 377 -39.7605 378 -36.3421 379 -36.4980 380 -36.1975
E-fermi : 0.7954 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6512 2.00000
2 -21.2140 2.00000
3 -20.6540 2.00000
4 -20.5235 2.00000
5 -20.5113 2.00000
6 -20.4021 2.00000
7 -20.3396 2.00000
8 -20.2708 2.00000
9 -20.2440 2.00000
10 -20.2146 2.00000
11 -20.1904 2.00000
12 -20.1609 2.00000
13 -20.1474 2.00000
14 -20.1044 2.00000
15 -20.1023 2.00000
16 -20.0753 2.00000
17 -20.0211 2.00000
18 -19.9229 2.00000
19 -19.8764 2.00000
20 -19.8331 2.00000
21 -19.8041 2.00000
22 -19.7754 2.00000
23 -19.7390 2.00000
24 -19.7212 2.00000
25 -19.6977 2.00000
26 -19.6750 2.00000
27 -19.6714 2.00000
28 -19.6389 2.00000
29 -19.6236 2.00000
30 -19.6156 2.00000
31 -19.5863 2.00000
32 -19.5647 2.00000
33 -19.5139 2.00000
34 -19.4849 2.00000
35 -19.4678 2.00000
36 -19.4483 2.00000
37 -19.4190 2.00000
38 -19.3983 2.00000
39 -19.3532 2.00000
40 -19.3315 2.00000
41 -19.3113 2.00000
42 -19.3035 2.00000
43 -19.2856 2.00000
44 -19.2773 2.00000
45 -19.2354 2.00000
46 -19.2283 2.00000
47 -19.1938 2.00000
48 -19.1888 2.00000
49 -19.1799 2.00000
50 -19.1464 2.00000
51 -19.1441 2.00000
52 -19.1251 2.00000
53 -19.1090 2.00000
54 -19.0875 2.00000
55 -19.0679 2.00000
56 -19.0484 2.00000
57 -19.0333 2.00000
58 -19.0217 2.00000
59 -19.0079 2.00000
60 -18.9832 2.00000
61 -18.9676 2.00000
62 -18.9490 2.00000
63 -18.9476 2.00000
64 -18.9361 2.00000
65 -18.9064 2.00000
66 -18.8661 2.00000
67 -18.8618 2.00000
68 -18.8569 2.00000
69 -18.8516 2.00000
70 -18.7951 2.00000
71 -18.7915 2.00000
72 -18.7801 2.00000
73 -18.7715 2.00000
74 -18.7284 2.00000
75 -18.6982 2.00000
76 -18.6615 2.00000
77 -18.6465 2.00000
78 -18.6262 2.00000
79 -18.6128 2.00000
80 -18.5787 2.00000
81 -18.4842 2.00000
82 -18.3575 2.00000
83 -18.3402 2.00000
84 -18.2929 2.00000
85 -18.0614 2.00000
86 -17.9634 2.00000
87 -17.1561 2.00000
88 -15.1457 2.00000
89 -13.6277 2.00000
90 -13.5542 2.00000
91 -13.2397 2.00000
92 -13.0517 2.00000
93 -12.9578 2.00000
94 -12.8507 2.00000
95 -12.7752 2.00000
96 -12.7411 2.00000
97 -12.7342 2.00000
98 -12.6771 2.00000
99 -12.6252 2.00000
100 -12.5674 2.00000
101 -12.5293 2.00000
102 -12.4880 2.00000
103 -12.4675 2.00000
104 -12.4259 2.00000
105 -12.4037 2.00000
106 -12.3763 2.00000
107 -12.3429 2.00000
108 -12.3142 2.00000
109 -12.2894 2.00000
110 -12.2728 2.00000
111 -12.2303 2.00000
112 -12.2223 2.00000
113 -12.1969 2.00000
114 -12.1441 2.00000
115 -12.1401 2.00000
116 -12.1087 2.00000
117 -12.1034 2.00000
118 -12.0663 2.00000
119 -12.0498 2.00000
120 -11.9962 2.00000
121 -11.9837 2.00000
122 -11.9473 2.00000
123 -11.9202 2.00000
124 -11.9129 2.00000
125 -11.8918 2.00000
126 -11.8708 2.00000
127 -11.8445 2.00000
128 -11.8321 2.00000
129 -11.8278 2.00000
130 -11.7795 2.00000
131 -11.7576 2.00000
132 -11.7277 2.00000
133 -11.7192 2.00000
134 -11.6825 2.00000
135 -11.6188 2.00000
136 -11.6035 2.00000
137 -11.5951 2.00000
138 -11.5783 2.00000
139 -11.5210 2.00000
140 -11.5142 2.00000
141 -11.4574 2.00000
142 -11.4107 2.00000
143 -11.3931 2.00000
144 -11.3212 2.00000
145 -11.1661 2.00000
146 -11.0494 2.00000
147 -11.0471 2.00000
148 -10.6325 2.00000
149 -10.4843 2.00000
150 -10.3835 2.00000
151 -10.1432 2.00000
152 -10.0935 2.00000
153 -10.0616 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.027
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.463 -3.314 0.132 -0.990 -1.030 -0.053 0.389 0.444
-3.314 1.616 -0.113 0.562 0.840 0.040 -0.209 -0.325
0.132 -0.113 3.295 0.100 -0.255 -0.840 -0.021 0.055
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-1.030 0.840 -0.255 0.601 4.392 0.055 -0.292 -1.323
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0.389 -0.209 -0.021 -0.936 -0.292 0.003 0.258 0.123
0.444 -0.325 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 1009.63688 1009.63688 1009.63688
Ewald -5181.84164 -8312.14191 -4983.31760 722.42941 -1738.97896 949.22306
Hartree 13022.12381 10475.12140 12488.61614 445.67682 -1741.67394 458.83030
E(xc) -4966.78817 -4968.46257 -4965.52117 1.53070 0.60534 1.38736
Local -22793.39561-17161.57360-22379.39636 -1130.65064 3533.46930 -1332.99670
n-local -577.70535 -581.19276 -542.09609 -9.78287 -3.79962 6.73363
augment 254.62164 256.66256 245.89308 0.21509 -2.27215 -5.08206
Kinetic 19036.89620 19120.70148 18898.55864 -31.25398 -37.54732 -105.18860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4522395 -161.2485231 -227.6264888 -1.8354847 9.8026500 -27.0929927
in kB -62.3990399 -51.2172987 -72.3009033 -0.5830042 3.1136115 -8.6055356
external PRESSURE = -61.9724140 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.127E+03 -.235E+02 -.339E+02 0.132E+03 0.227E+02 0.288E+02 -.466E+01 0.843E+00 0.507E+01 -.525E-03 0.669E-03 -.993E-03
0.727E+02 0.569E+01 0.121E+02 -.740E+02 -.142E+01 -.111E+02 0.132E+01 -.426E+01 -.982E+00 0.169E-02 -.729E-03 -.138E-02
-.451E+02 0.476E+02 -.167E+02 0.482E+02 -.490E+02 0.217E+02 -.302E+01 0.138E+01 -.502E+01 -.224E-02 0.493E-03 -.834E-03
0.628E+02 -.196E+02 0.540E+02 -.595E+02 0.239E+02 -.491E+02 -.323E+01 -.430E+01 -.488E+01 0.252E-02 0.126E-02 -.220E-02
-.396E+02 -.170E+02 0.250E+02 0.402E+02 0.169E+02 -.267E+02 -.654E+00 0.136E+00 0.163E+01 -.173E-02 0.128E-02 0.201E-02
0.716E+02 -.306E+01 -.105E+03 -.747E+02 0.477E+01 0.111E+03 0.306E+01 -.172E+01 -.542E+01 0.161E-02 0.216E-02 0.199E-02
0.374E+02 -.612E+02 -.821E+02 -.352E+02 0.604E+02 0.795E+02 -.216E+01 0.776E+00 0.258E+01 -.364E-04 0.279E-02 0.188E-02
0.342E+01 -.760E+02 -.234E+01 0.129E+01 0.757E+02 0.321E-01 -.472E+01 0.294E+00 0.230E+01 0.716E-03 0.220E-02 0.201E-02
-.954E+02 -.178E+02 0.206E+02 0.101E+03 0.230E+02 -.219E+02 -.609E+01 -.523E+01 0.124E+01 -.121E-02 -.156E-02 0.498E-03
0.146E+02 -.348E+02 -.459E+02 -.163E+02 0.313E+02 0.482E+02 0.174E+01 0.352E+01 -.224E+01 0.153E-02 0.209E-02 0.146E-02
-.452E+02 0.134E+02 0.620E+02 0.467E+02 -.145E+02 -.638E+02 -.156E+01 0.107E+01 0.175E+01 -.122E-02 -.171E-03 0.513E-03
0.872E+02 -.846E+02 -.152E+02 -.894E+02 0.904E+02 0.156E+02 0.224E+01 -.581E+01 -.471E+00 0.345E-02 0.852E-03 -.261E-03
-.552E+02 -.950E+02 -.118E+02 0.559E+02 0.979E+02 0.110E+02 -.702E+00 -.283E+01 0.811E+00 0.452E-03 0.808E-03 0.218E-02
0.270E+02 0.106E+01 -.553E+02 -.317E+02 -.135E+01 0.603E+02 0.468E+01 0.300E+00 -.503E+01 0.162E-02 -.234E-03 -.184E-02
0.565E+02 -.308E+02 0.651E+02 -.576E+02 0.333E+02 -.615E+02 0.114E+01 -.246E+01 -.360E+01 0.119E-02 -.276E-02 -.281E-02
-.641E+02 0.348E+02 0.186E+02 0.694E+02 -.407E+02 -.178E+02 -.533E+01 0.587E+01 -.822E+00 -.447E-03 0.768E-03 0.138E-03
-.716E+01 0.110E+03 0.151E+02 0.534E+01 -.120E+03 -.169E+02 0.179E+01 0.973E+01 0.185E+01 0.424E-02 -.348E-02 0.660E-03
-.564E+01 -.463E+02 -.360E+01 -.455E+01 0.469E+02 0.440E+01 0.102E+02 -.611E+00 -.792E+00 0.150E-03 -.150E-03 -.141E-02
0.323E+02 0.187E+02 0.108E+03 -.309E+02 -.187E+02 -.104E+03 -.133E+01 0.130E-01 -.412E+01 0.197E-02 -.197E-02 -.707E-03
-.176E+02 0.792E+02 0.293E+02 0.161E+02 -.718E+02 -.332E+02 0.157E+01 -.737E+01 0.386E+01 -.190E-02 -.336E-02 0.979E-03
0.103E+03 -.406E+02 0.384E+02 -.102E+03 0.392E+02 -.390E+02 -.122E+01 0.145E+01 0.536E+00 -.983E-03 -.132E-02 -.168E-02
-.505E+02 0.399E+02 -.786E+02 0.552E+02 -.426E+02 0.788E+02 -.462E+01 0.268E+01 -.187E+00 -.935E-03 -.146E-02 0.104E-02
0.712E+02 0.942E+02 -.871E+02 -.746E+02 -.957E+02 0.870E+02 0.341E+01 0.146E+01 0.135E+00 -.302E-03 0.116E-03 0.928E-04
0.547E+02 0.783E+01 -.186E+03 -.540E+02 -.669E+01 0.189E+03 -.744E+00 -.114E+01 -.300E+01 0.112E-03 0.247E-02 -.125E-02
-.855E+02 -.936E+01 -.940E+01 0.876E+02 0.112E+02 0.121E+02 -.205E+01 -.187E+01 -.267E+01 0.658E-03 0.106E-02 -.108E-02
0.227E+02 0.244E+02 0.723E+02 -.237E+02 -.172E+02 -.669E+02 0.103E+01 -.722E+01 -.543E+01 0.116E-02 0.255E-02 -.208E-02
-.936E+02 0.488E+01 0.702E+02 0.988E+02 -.267E+01 -.751E+02 -.515E+01 -.223E+01 0.495E+01 0.323E-02 0.370E-02 -.175E-03
-.705E+01 0.155E+02 0.884E+01 0.735E+01 -.136E+02 -.632E+01 -.300E+00 -.199E+01 -.252E+01 0.146E-02 0.595E-03 0.439E-03
0.238E+02 -.473E+02 -.899E+02 -.310E+02 0.513E+02 0.888E+02 0.725E+01 -.391E+01 0.108E+01 -.305E-02 0.247E-02 0.213E-02
0.145E+02 -.734E+02 -.666E+02 -.166E+02 0.746E+02 0.690E+02 0.209E+01 -.125E+01 -.243E+01 -.207E-03 0.230E-02 0.160E-02
-.488E+02 -.615E+02 0.353E+02 0.474E+02 0.735E+02 -.257E+02 0.145E+01 -.120E+02 -.968E+01 -.295E-02 0.264E-02 0.231E-02
0.853E+02 0.456E+02 0.729E+02 -.805E+02 -.457E+02 -.752E+02 -.475E+01 0.178E+00 0.229E+01 0.671E-03 -.168E-02 0.927E-05
-.534E+02 0.101E+01 0.283E+02 0.572E+02 -.421E+01 -.260E+02 -.375E+01 0.319E+01 -.230E+01 0.806E-04 0.139E-02 -.165E-02
0.139E+02 -.441E+02 -.213E+02 -.163E+02 0.497E+02 0.167E+02 0.232E+01 -.553E+01 0.458E+01 0.274E-02 -.722E-03 0.347E-02
-.272E+02 -.101E+03 -.670E+02 0.255E+02 0.993E+02 0.654E+02 0.174E+01 0.199E+01 0.154E+01 0.173E-02 -.485E-03 0.750E-03
0.406E+02 -.103E+03 -.466E+02 -.408E+02 0.109E+03 0.512E+02 0.180E+00 -.658E+01 -.456E+01 0.293E-02 0.304E-02 -.867E-03
0.107E+03 0.832E+02 0.808E+02 -.104E+03 -.888E+02 -.832E+02 -.306E+01 0.560E+01 0.232E+01 -.168E-02 -.201E-02 -.325E-02
0.252E+02 0.109E+03 0.209E+02 -.250E+02 -.110E+03 -.200E+02 -.264E+00 0.532E+00 -.918E+00 -.251E-02 -.338E-02 -.453E-02
-.462E+01 -.846E+02 -.726E+02 0.729E+01 0.848E+02 0.703E+02 -.268E+01 -.227E+00 0.234E+01 0.381E-03 -.237E-02 0.188E-02
0.771E+01 0.107E+03 0.563E+02 -.910E+01 -.110E+03 -.596E+02 0.141E+01 0.262E+01 0.326E+01 -.213E-02 -.346E-02 -.149E-03
0.190E+02 0.881E+01 0.132E+03 -.179E+02 -.898E+01 -.135E+03 -.103E+01 0.175E+00 0.389E+01 0.743E-03 -.138E-02 0.135E-02
-.147E+02 0.228E+02 0.422E+02 0.154E+02 -.220E+02 -.407E+02 -.615E+00 -.835E+00 -.149E+01 0.227E-04 -.349E-02 0.660E-04
0.220E+02 0.132E+03 0.333E+02 -.237E+02 -.133E+03 -.262E+02 0.163E+01 0.784E+00 -.706E+01 0.452E-03 -.441E-02 -.266E-02
0.863E+02 -.225E+02 -.104E+03 -.913E+02 0.184E+02 0.107E+03 0.497E+01 0.416E+01 -.266E+01 -.164E-02 -.191E-02 0.184E-02
0.728E+01 0.114E+02 -.163E+02 -.855E+01 -.125E+02 0.166E+02 0.128E+01 0.116E+01 -.264E+00 -.306E-03 -.226E-02 -.133E-02
-.187E+02 -.331E+02 0.113E+02 0.259E+02 0.354E+02 -.131E+02 -.724E+01 -.239E+01 0.177E+01 -.198E-02 0.351E-02 -.118E-04
-.500E+01 -.294E+02 -.929E+01 0.746E+01 0.253E+02 0.418E+01 -.246E+01 0.413E+01 0.508E+01 0.424E-03 0.399E-02 0.252E-02
0.500E+02 -.195E+02 0.613E+02 -.552E+02 0.166E+02 -.597E+02 0.519E+01 0.295E+01 -.156E+01 -.151E-02 0.368E-04 -.422E-04
-.530E+02 -.619E+02 -.166E+02 0.485E+02 0.645E+02 0.214E+02 0.456E+01 -.253E+01 -.478E+01 -.190E-02 0.520E-03 -.104E-02
0.261E+02 0.340E+02 0.458E+02 -.293E+02 -.346E+02 -.424E+02 0.320E+01 0.618E+00 -.340E+01 -.174E-02 0.167E-02 -.990E-03
0.917E+01 0.149E+02 0.613E+02 -.589E+01 -.148E+02 -.604E+02 -.329E+01 -.800E-01 -.896E+00 0.685E-03 0.578E-03 -.148E-02
-.197E+02 -.329E+02 -.228E+02 0.172E+02 0.281E+02 0.281E+02 0.253E+01 0.473E+01 -.530E+01 0.155E-02 0.173E-02 0.102E-02
-.857E+01 -.890E+02 -.316E+02 0.342E+01 0.863E+02 0.371E+02 0.511E+01 0.271E+01 -.549E+01 0.247E-02 0.242E-02 -.262E-03
-.283E+02 -.531E+02 -.800E+02 0.264E+02 0.469E+02 0.860E+02 0.187E+01 0.623E+01 -.597E+01 0.187E-03 -.154E-03 -.204E-02
-.921E+01 -.707E+01 -.135E+02 0.938E+01 0.296E+01 0.139E+02 -.136E+00 0.410E+01 -.298E+00 -.329E-02 0.259E-04 0.246E-02
-.694E+01 -.404E+02 0.777E+02 0.627E+01 0.450E+02 -.793E+02 0.686E+00 -.460E+01 0.152E+01 -.301E-02 -.886E-04 0.984E-03
-.502E+02 -.401E+02 -.622E+02 0.565E+02 0.442E+02 0.622E+02 -.634E+01 -.411E+01 -.236E-01 -.558E-03 -.254E-02 0.414E-02
-.186E+02 0.774E+02 -.586E+02 0.168E+02 -.837E+02 0.605E+02 0.183E+01 0.634E+01 -.189E+01 -.287E-02 -.169E-02 -.237E-03
-.858E+02 0.321E+02 0.959E+02 0.881E+02 -.306E+02 -.974E+02 -.229E+01 -.152E+01 0.145E+01 -.715E-03 -.972E-03 0.144E-02
-.201E+02 0.702E+02 0.488E+02 0.143E+02 -.675E+02 -.500E+02 0.577E+01 -.265E+01 0.120E+01 -.178E-02 -.214E-02 -.589E-02
-.514E+02 0.131E+03 0.203E+02 0.537E+02 -.135E+03 -.221E+02 -.235E+01 0.362E+01 0.183E+01 0.461E-03 -.931E-03 0.307E-03
-.509E+01 0.365E+02 -.996E+02 -.123E+00 -.371E+02 0.103E+03 0.520E+01 0.657E+00 -.348E+01 0.479E-03 -.350E-02 0.461E-02
-.148E+02 0.392E+02 0.115E+02 0.146E+02 -.348E+02 -.188E+02 0.147E+00 -.437E+01 0.734E+01 0.352E-03 -.275E-03 0.111E-02
0.110E+02 0.267E+02 -.157E+02 -.141E+01 -.271E+02 0.166E+02 -.960E+01 0.451E+00 -.852E+00 -.673E-03 0.301E-03 0.186E-02
0.509E+02 0.218E+02 0.160E+02 -.516E+02 -.224E+02 -.166E+02 0.647E+00 0.581E+00 0.609E+00 -.185E-02 -.261E-02 0.145E-03
0.305E+01 0.534E+02 0.870E+02 -.251E+00 -.558E+02 -.820E+02 -.277E+01 0.241E+01 -.503E+01 -.304E-02 -.254E-02 -.515E-03
-.764E+02 0.449E+00 -.785E+01 0.762E+02 -.121E+00 0.154E+01 0.266E+00 -.322E+00 0.631E+01 0.126E-02 -.773E-03 0.912E-03
0.118E+02 -.504E+02 0.178E+02 -.183E+02 0.522E+02 -.111E+02 0.645E+01 -.176E+01 -.663E+01 0.648E-03 -.136E-02 -.239E-02
-.437E+02 0.251E+02 -.440E+02 0.445E+02 -.290E+02 0.456E+02 -.832E+00 0.384E+01 -.160E+01 0.137E-02 0.857E-03 -.390E-04
-.517E+02 -.357E+02 0.722E+01 0.494E+02 0.323E+02 -.103E+02 0.236E+01 0.331E+01 0.312E+01 -.445E-03 0.441E-03 -.114E-02
-.732E+02 -.261E+02 -.854E+01 0.709E+02 0.231E+02 0.974E+01 0.233E+01 0.300E+01 -.120E+01 -.383E-03 -.417E-03 -.140E-02
0.580E+02 -.119E+02 0.528E+02 -.540E+02 0.125E+02 -.519E+02 -.398E+01 -.628E+00 -.900E+00 0.136E-02 0.216E-02 -.329E-03
0.162E+02 -.133E+01 0.234E+02 -.176E+02 -.358E+01 -.236E+02 0.137E+01 0.491E+01 0.177E+00 -.600E-03 0.944E-03 0.131E-02
0.218E+02 -.863E+02 -.261E+02 -.200E+02 0.828E+02 0.292E+02 -.179E+01 0.354E+01 -.311E+01 -.188E-03 0.230E-02 0.267E-02
-.298E+02 0.334E+00 0.152E+02 0.337E+02 0.274E+00 -.161E+02 -.394E+01 -.603E+00 0.957E+00 -.276E-02 0.302E-03 0.814E-03
0.801E+01 0.855E+01 0.277E+02 -.795E+01 -.502E+01 -.245E+02 -.663E-01 -.352E+01 -.325E+01 0.142E-02 0.159E-03 -.954E-04
-.186E+02 -.103E+03 -.434E+02 0.207E+02 0.990E+02 0.418E+02 -.205E+01 0.410E+01 0.158E+01 0.408E-03 0.105E-02 0.219E-02
0.293E+02 -.155E+03 -.125E+03 -.299E+02 0.160E+03 0.130E+03 0.623E+00 -.496E+01 -.484E+01 -.199E-03 0.521E-03 0.111E-02
0.906E+02 0.215E+02 0.767E+02 -.873E+02 -.225E+02 -.744E+02 -.328E+01 0.986E+00 -.229E+01 0.821E-03 -.116E-02 -.222E-02
0.564E+02 0.128E+02 0.569E+02 -.567E+02 -.777E+01 -.539E+02 0.373E+00 -.509E+01 -.299E+01 -.141E-03 -.168E-02 -.229E-02
-.907E+02 -.339E+01 0.501E+02 0.874E+02 0.112E+01 -.492E+02 0.340E+01 0.226E+01 -.948E+00 -.584E-03 -.141E-02 0.411E-03
-.367E+02 0.280E+02 0.980E+01 0.348E+02 -.310E+02 -.138E+02 0.191E+01 0.302E+01 0.400E+01 -.105E-02 -.158E-03 0.378E-03
0.464E+02 0.208E+02 -.567E+02 -.481E+02 -.241E+02 0.530E+02 0.169E+01 0.330E+01 0.366E+01 -.131E-02 -.183E-03 -.832E-03
0.614E+00 0.859E+02 -.574E+02 0.924E-01 -.814E+02 0.589E+02 -.722E+00 -.439E+01 -.152E+01 0.692E-03 -.141E-02 0.508E-03
0.142E+02 -.262E+02 0.261E+02 -.157E+02 0.295E+02 -.314E+02 0.151E+01 -.335E+01 0.531E+01 -.251E-03 -.537E-04 -.583E-03
-.763E+02 -.964E+00 0.325E+02 0.717E+02 0.875E+00 -.304E+02 0.463E+01 0.103E+00 -.212E+01 0.126E-02 0.284E-02 -.714E-03
-.319E+02 -.112E+03 0.185E+02 0.301E+02 0.108E+03 -.174E+02 0.172E+01 0.438E+01 -.102E+01 -.123E-02 0.194E-02 0.312E-03
0.517E+02 -.332E+02 -.115E+03 -.520E+02 0.319E+02 0.114E+03 0.377E+00 0.134E+01 0.174E+01 -.179E-02 0.205E-02 0.413E-03
0.133E+02 0.526E-01 0.190E+02 -.150E+02 0.200E+01 -.222E+02 0.175E+01 -.205E+01 0.323E+01 -.521E-03 -.167E-02 0.424E-04
0.358E+02 -.859E+02 -.351E+02 -.335E+02 0.823E+02 0.305E+02 -.232E+01 0.363E+01 0.457E+01 0.223E-02 0.263E-02 0.117E-02
0.464E+02 0.261E+02 0.158E+01 -.504E+02 -.242E+02 -.336E-01 0.403E+01 -.194E+01 -.154E+01 0.669E-03 -.160E-02 -.103E-02
0.555E+02 0.111E+03 0.480E+01 -.505E+02 -.110E+03 -.330E+01 -.499E+01 -.500E+00 -.149E+01 0.273E-04 -.163E-02 -.247E-02
0.743E+02 -.614E+02 -.109E+03 -.780E+02 0.659E+02 0.117E+03 0.376E+01 -.456E+01 -.726E+01 -.300E-03 -.183E-02 0.169E-02
-.467E+01 0.200E+02 0.610E+02 0.427E+01 -.164E+02 -.580E+02 0.419E+00 -.360E+01 -.301E+01 -.115E-02 0.534E-03 -.797E-03
-.346E+02 -.285E+01 0.925E+01 0.325E+02 0.486E+01 -.532E+01 0.209E+01 -.201E+01 -.393E+01 -.114E-02 0.650E-03 -.871E-03
0.643E+01 -.580E+02 0.210E+02 -.766E+01 0.545E+02 -.235E+02 0.124E+01 0.352E+01 0.249E+01 -.374E-03 0.153E-02 0.155E-03
-.278E+02 -.945E+01 -.703E+01 0.261E+02 0.603E+01 0.115E+02 0.173E+01 0.343E+01 -.446E+01 0.261E-03 0.107E-02 -.151E-02
0.104E+02 -.376E+02 0.276E+02 -.545E+01 0.386E+02 -.286E+02 -.498E+01 -.980E+00 0.975E+00 0.581E-03 -.309E-03 -.166E-02
-.446E+02 -.143E+02 0.350E+02 0.469E+02 0.182E+02 -.389E+02 -.227E+01 -.393E+01 0.394E+01 0.440E-03 -.876E-03 0.152E-03
-.181E+02 -.321E+02 -.857E+01 0.202E+02 0.338E+02 0.115E+02 -.214E+01 -.163E+01 -.295E+01 0.837E-03 0.232E-02 0.173E-02
-.120E+03 0.145E+02 -.132E+03 0.123E+03 -.179E+02 0.137E+03 -.272E+01 0.344E+01 -.494E+01 0.184E-03 0.742E-03 -.160E-02
-.413E+02 0.830E+02 0.689E+02 0.437E+02 -.816E+02 -.657E+02 -.232E+01 -.142E+01 -.313E+01 0.172E-03 -.973E-03 0.416E-04
0.556E-01 0.240E+02 -.600E+02 0.404E+01 -.239E+02 0.618E+02 -.412E+01 -.473E-01 -.179E+01 0.647E-03 -.327E-02 0.446E-02
0.606E+00 -.323E+02 0.743E+02 -.130E+01 0.299E+02 -.737E+02 0.708E+00 0.242E+01 -.567E+00 -.188E-02 -.172E-02 0.292E-03
0.195E+02 0.166E+02 -.437E+02 -.229E+02 -.154E+02 0.395E+02 0.329E+01 -.116E+01 0.419E+01 -.214E-03 -.188E-02 0.244E-02
-.781E+02 0.295E+02 0.749E+00 0.739E+02 -.282E+02 -.763E+00 0.424E+01 -.126E+01 0.377E-02 0.122E-02 0.220E-03 0.194E-03
0.191E+01 -.193E+02 0.172E+02 -.371E+01 0.195E+02 -.187E+02 0.181E+01 -.169E+00 0.155E+01 0.248E-02 0.172E-02 -.980E-03
0.684E+02 -.110E+02 -.120E+03 -.665E+02 0.104E+02 0.118E+03 -.194E+01 0.614E+00 0.205E+01 0.767E-03 0.150E-02 0.107E-03
0.787E+02 0.203E+02 -.507E+02 -.761E+02 -.189E+02 0.488E+02 -.262E+01 -.143E+01 0.189E+01 0.205E-02 -.723E-03 -.176E-02
0.900E+02 0.153E+02 -.192E+02 -.872E+02 -.141E+02 0.171E+02 -.278E+01 -.121E+01 0.209E+01 0.859E-03 -.232E-02 -.161E-02
0.187E+02 -.717E+01 0.892E+02 -.189E+02 0.625E+01 -.868E+02 0.247E+00 0.921E+00 -.241E+01 -.139E-02 -.234E-02 0.243E-03
0.184E+02 -.336E+02 0.529E+00 -.186E+02 0.319E+02 -.115E+01 0.198E+00 0.171E+01 0.634E+00 0.286E-02 0.196E-02 -.738E-03
-.309E+01 0.377E+02 0.171E+02 0.118E+01 -.342E+02 -.156E+02 0.190E+01 -.347E+01 -.149E+01 0.616E-05 -.294E-02 0.176E-03
0.434E+02 -.163E+02 0.667E+02 -.430E+02 0.153E+02 -.695E+02 -.338E+00 0.108E+01 0.282E+01 -.267E-04 0.496E-03 0.931E-03
0.229E+02 0.685E+01 0.462E+02 -.215E+02 -.434E+01 -.473E+02 -.134E+01 -.251E+01 0.114E+01 -.347E-03 -.894E-03 -.512E-04
0.210E+02 -.298E+02 -.167E+02 -.211E+02 0.309E+02 0.159E+02 0.129E+00 -.113E+01 0.758E+00 -.245E-02 0.187E-02 0.243E-03
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-.252E+02 -.359E+02 0.106E+02 0.274E+02 0.402E+02 -.127E+02 -.228E+01 -.435E+01 0.218E+01 -.255E-03 -.447E-03 0.974E-04
-.278E+02 0.263E+02 -.370E+01 0.318E+02 -.298E+02 0.479E+01 -.400E+01 0.356E+01 -.109E+01 -.725E-03 -.413E-03 0.254E-04
0.182E+02 0.290E+02 0.212E+02 -.213E+02 -.313E+02 -.250E+02 0.318E+01 0.238E+01 0.378E+01 -.573E-03 -.917E-03 0.288E-03
-.270E+02 0.290E+02 -.256E+02 0.297E+02 -.333E+02 0.277E+02 -.268E+01 0.426E+01 -.209E+01 0.203E-03 0.279E-03 -.491E-03
-.406E+01 -.429E+02 -.338E+02 0.483E+01 0.471E+02 0.371E+02 -.778E+00 -.413E+01 -.328E+01 0.373E-03 0.109E-04 -.290E-03
0.341E+02 -.342E+01 -.303E+01 -.397E+02 0.215E+01 0.329E+01 0.561E+01 0.128E+01 -.275E+00 0.331E-03 -.889E-04 -.774E-03
0.427E+02 0.301E+02 0.158E+02 -.474E+02 -.316E+02 -.181E+02 0.475E+01 0.158E+01 0.228E+01 0.594E-03 -.851E-04 0.470E-03
-.348E+02 0.280E+02 0.279E+02 0.389E+02 -.298E+02 -.311E+02 -.406E+01 0.182E+01 0.322E+01 0.815E-03 0.169E-03 0.533E-03
0.582E+01 0.473E+02 -.482E+02 -.547E+01 -.498E+02 0.529E+02 -.344E+00 0.248E+01 -.472E+01 0.791E-03 0.691E-04 0.281E-03
-.533E+02 -.855E+01 -.299E+02 0.584E+02 0.787E+01 0.317E+02 -.506E+01 0.675E+00 -.179E+01 0.733E-04 0.486E-03 -.319E-03
0.359E+01 -.533E+02 0.141E+02 -.379E+01 0.582E+02 -.165E+02 0.184E+00 -.485E+01 0.231E+01 0.239E-03 0.786E-03 -.349E-03
0.298E+02 -.138E+02 -.450E+02 -.330E+02 0.139E+02 0.493E+02 0.313E+01 -.117E+00 -.440E+01 -.958E-04 0.514E-03 0.244E-03
-.160E+02 0.202E+02 -.435E+02 0.165E+02 -.230E+02 0.481E+02 -.510E+00 0.289E+01 -.460E+01 -.335E-03 0.813E-05 -.544E-04
-.526E+02 0.289E+01 0.957E+01 0.574E+02 -.296E+01 -.120E+02 -.478E+01 0.563E-01 0.241E+01 -.108E-03 0.363E-03 -.877E-05
0.874E+01 -.455E+02 -.188E+02 -.101E+02 0.505E+02 0.201E+02 0.137E+01 -.500E+01 -.136E+01 -.112E-03 0.349E-03 -.188E-03
0.106E+02 -.222E+02 -.430E+02 -.110E+02 0.232E+02 0.484E+02 0.381E+00 -.942E+00 -.542E+01 -.411E-03 0.712E-03 -.370E-03
0.985E+01 -.533E+02 0.197E+02 -.103E+02 0.582E+02 -.220E+02 0.384E+00 -.491E+01 0.233E+01 -.731E-03 0.515E-03 -.972E-04
0.342E+02 0.185E+02 0.168E+02 -.385E+02 -.214E+02 -.184E+02 0.423E+01 0.293E+01 0.151E+01 -.269E-03 0.750E-03 -.257E-03
0.231E+02 -.576E+02 -.645E+02 -.216E+02 0.620E+02 0.707E+02 -.149E+01 -.444E+01 -.633E+01 -.918E-03 0.222E-03 0.709E-04
0.805E+01 0.237E+02 -.406E+02 -.118E+02 -.270E+02 0.430E+02 0.378E+01 0.333E+01 -.238E+01 -.870E-04 0.611E-03 -.670E-03
-.339E+02 -.596E+02 -.103E+02 0.373E+02 0.639E+02 0.916E+01 -.342E+01 -.428E+01 0.114E+01 0.196E-03 -.169E-04 0.125E-03
-.223E+02 -.253E+01 0.911E+02 0.211E+02 0.521E+01 -.989E+02 0.117E+01 -.266E+01 0.781E+01 0.218E-03 -.243E-04 -.663E-03
0.243E+01 0.102E+03 0.408E+02 -.260E+01 -.110E+03 -.441E+02 0.172E+00 0.760E+01 0.335E+01 -.780E-03 -.677E-03 -.251E-03
-.292E+02 0.483E+02 0.640E+02 0.318E+02 -.525E+02 -.708E+02 -.259E+01 0.409E+01 0.674E+01 0.744E-04 -.310E-03 -.184E-03
-.576E+02 0.479E+02 0.107E+02 0.639E+02 -.524E+02 -.134E+02 -.627E+01 0.443E+01 0.263E+01 0.172E-03 -.524E-03 -.921E-04
0.371E+02 -.317E+02 0.122E+02 -.410E+02 0.359E+02 -.118E+02 0.388E+01 -.415E+01 -.378E+00 -.124E-03 -.436E-03 0.813E-03
-.206E+02 -.285E+01 0.601E+02 0.237E+02 0.374E+01 -.646E+02 -.310E+01 -.898E+00 0.447E+01 -.392E-03 -.320E-03 0.780E-03
0.187E+02 0.428E+02 0.101E+02 -.215E+02 -.477E+02 -.112E+02 0.282E+01 0.495E+01 0.103E+01 -.405E-03 -.536E-05 0.456E-03
-----------------------------------------------------------------------------------------------
-.186E+02 0.168E+02 0.275E+02 0.593E-12 -.242E-12 -.188E-12 0.187E+02 -.169E+02 -.275E+02 -.183E-01 -.203E-01 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68767 1.48119 17.06794 0.009998 -0.013596 -0.011195
4.51571 1.48493 6.59127 0.009292 0.015567 0.011020
16.88380 4.76546 0.68785 0.009128 -0.001163 0.000659
5.34759 4.13360 5.05473 -0.012318 0.024581 0.005181
1.70445 1.81696 9.00492 -0.000443 -0.007070 -0.006837
4.82611 1.80827 13.45771 -0.006728 -0.003812 -0.008382
1.65164 4.67079 10.61186 -0.018772 -0.008809 -0.005093
4.63887 4.62791 11.99247 -0.007242 -0.007986 -0.003896
0.32304 7.88251 17.00634 0.008753 0.012496 0.000950
4.36450 7.13950 6.15005 -0.005378 0.000562 0.006479
1.18834 10.23549 2.23002 0.006567 0.000723 0.004136
4.23256 9.49811 3.76056 -0.005728 0.000203 0.021969
1.49840 6.44581 7.93534 -0.031992 0.000756 -0.003959
4.97273 6.84957 14.42581 0.004615 0.005670 -0.006957
5.11002 9.98993 13.85988 -0.004849 0.019185 0.003708
1.41567 13.25538 0.05099 0.000558 -0.004449 0.000136
4.52759 13.78843 7.05481 -0.025631 0.010132 -0.006819
1.73018 15.88650 2.19553 0.002057 0.006558 0.001663
4.17509 15.99398 4.65149 -0.002560 0.022989 0.008611
1.51029 14.59596 7.97881 0.027136 0.030368 0.007819
4.46422 13.03539 14.78671 0.003148 0.011486 0.005771
1.64850 16.18791 10.72437 0.015008 0.001953 0.004912
4.68658 15.87700 12.37515 0.014521 -0.006886 -0.000661
6.91552 2.12128 15.69394 -0.037755 -0.000077 0.019902
9.98710 1.62051 6.54211 0.002980 -0.005831 -0.006423
7.07162 5.24981 2.94548 0.035223 -0.003043 -0.004899
9.75748 4.08363 4.28215 0.006977 -0.020638 -0.020443
7.27448 1.47263 8.43263 0.005262 -0.008798 -0.003503
9.88619 2.06147 14.61867 -0.000372 0.013031 0.009552
7.53354 4.35383 9.99546 0.001223 -0.000210 0.012270
9.81797 4.39691 12.43699 0.015952 -0.029338 -0.019073
7.24050 7.01549 0.32958 0.019855 0.013409 -0.004507
10.00227 7.37293 5.66004 -0.004101 -0.003258 -0.009536
7.01143 9.90265 2.01789 -0.012079 0.009494 -0.013589
9.76581 10.19372 3.88755 -0.010869 0.003619 -0.002522
7.66809 6.87230 7.90108 -0.012750 -0.015302 0.012817
7.66833 11.19395 11.31974 0.010337 -0.013210 -0.011026
10.30035 11.39855 12.86417 -0.002323 -0.007187 -0.014881
7.21757 12.20866 16.60711 -0.004451 -0.000822 0.001505
10.27907 13.27194 6.58917 0.007473 0.002208 -0.004843
7.15934 15.98530 3.33432 -0.001743 0.001328 -0.012243
10.03265 16.00868 4.69931 0.004119 0.004406 -0.002212
7.50632 13.66202 8.61897 -0.007655 0.008824 -0.002341
10.26396 13.81205 14.77590 -0.013522 -0.005269 -0.034243
7.39861 16.15840 10.60526 0.001338 0.004591 -0.004391
9.62837 16.52753 13.01435 -0.011322 -0.024229 0.001079
12.34317 1.18297 16.72081 0.000302 -0.002972 -0.030996
15.97355 1.35274 7.52923 0.000998 0.008631 0.005165
14.07815 3.28603 1.48855 -0.007479 0.008419 0.020252
15.39384 3.03178 4.65618 -0.007771 -0.012946 0.006337
12.92115 1.82923 8.96265 -0.008160 0.010902 0.013673
15.46027 0.18950 15.57658 -0.008037 -0.012094 -0.007931
13.03981 3.89749 11.43392 -0.030183 -0.003903 0.011798
15.91306 5.05582 12.26671 -0.007821 -0.011963 0.018960
13.28453 8.05491 16.96392 0.039492 -0.006527 0.036341
17.01246 5.55921 5.57928 0.010491 -0.001802 0.007307
12.16150 10.58591 1.54028 -0.008391 0.007106 -0.015054
16.82302 10.34804 5.16237 0.027665 0.013582 0.022864
15.31605 8.20834 14.39429 -0.003616 0.001232 -0.009226
12.39198 12.17020 11.09748 0.013077 0.026897 0.002851
14.95822 11.30590 12.94242 -0.006591 0.015193 -0.019573
12.66304 13.60333 16.83120 -0.015159 0.019626 -0.024484
16.07057 13.11728 6.80202 0.001947 0.001226 -0.020276
11.99427 16.29173 2.01839 -0.004330 -0.002453 -0.021985
14.39424 13.45262 4.31164 -0.015092 0.036082 -0.011412
13.21003 13.28965 8.49136 0.025772 -0.006625 -0.023950
15.69736 13.32170 15.27576 -0.004387 0.005388 0.005442
13.68178 15.80482 10.68123 -0.008795 0.008493 -0.007971
16.22691 15.99086 12.73712 -0.016694 0.000432 0.008184
1.37328 0.57074 1.55347 -0.020137 -0.009315 -0.003030
0.91435 3.41619 0.01648 -0.022484 0.011074 0.000977
4.04926 5.44032 5.37886 0.025793 -0.013544 -0.008569
3.23093 2.15101 7.87368 -0.004462 0.004103 -0.017454
5.83361 5.03497 10.58613 0.008976 -0.008048 -0.005041
17.07452 9.15831 1.25887 -0.017050 0.005693 -0.010239
2.80724 9.22014 2.49899 -0.005066 0.015814 -0.003409
2.85002 7.57087 7.26923 0.006161 0.018053 -0.016183
17.16641 8.43312 9.18147 0.014578 -0.008399 -0.013442
4.02342 11.56959 13.55788 0.013551 -0.004787 0.005921
6.47711 10.14210 12.44525 0.022571 -0.017076 0.010777
16.97338 8.54702 15.28093 0.008737 -0.006739 0.003406
1.48325 12.03332 1.55339 -0.011953 0.006747 0.009148
4.85882 14.82084 14.00007 -0.009425 0.012458 0.011215
3.18730 15.34423 11.37106 -0.015482 0.009724 -0.021000
3.08196 12.98939 16.24723 -0.011568 -0.003453 -0.010592
10.50218 5.78668 4.72038 0.014926 0.016032 0.003235
11.53904 4.98571 11.73051 0.007997 -0.007214 -0.001188
8.57543 2.94049 15.59741 0.028810 0.011604 -0.010198
10.18832 11.48785 5.56910 0.012788 0.000171 -0.003364
5.84163 7.28943 7.40044 0.007822 -0.003367 -0.004200
6.52600 6.76616 15.63872 -0.007959 -0.019381 0.002416
6.93181 12.28233 9.86459 -0.013718 0.007041 0.014536
8.85525 12.90630 15.55018 0.000374 -0.026112 0.008573
15.85637 1.47909 5.61676 0.012407 0.015050 -0.002095
15.30466 2.58225 2.73992 -0.015841 0.002889 -0.000766
14.68057 2.35879 8.42633 0.010771 -0.002793 -0.008841
11.66455 2.04338 7.42469 0.008871 0.006776 -0.008871
12.71598 0.16057 9.91181 0.011383 -0.001256 0.016172
15.42355 6.37584 13.67416 0.013470 -0.000315 0.001558
13.58602 0.40373 15.54795 0.000720 0.016791 0.010488
11.78481 7.02142 7.69376 -0.006858 0.003212 0.009211
14.71247 9.43853 13.06331 0.008292 -0.009057 0.003799
11.82568 11.96734 0.26371 -0.021735 -0.007531 0.012840
15.63330 14.31163 5.45406 0.007452 0.002500 0.016980
12.68470 14.67808 1.28296 -0.014648 0.012609 -0.003254
16.44193 14.42563 13.83371 -0.005081 -0.001991 -0.010072
6.82423 4.18351 6.15341 0.006672 0.003768 0.002661
3.48768 2.12566 14.69306 0.007216 0.004291 -0.005224
3.45970 6.41020 15.41845 -0.005994 0.004791 0.003832
4.75470 9.81474 15.72444 0.006978 0.010673 -0.001176
1.43161 15.81964 6.58231 0.011902 -0.002432 0.007290
7.11748 6.84413 3.86110 -0.000117 -0.001035 0.008537
7.68527 10.50214 15.86944 -0.005770 -0.002845 0.016489
7.46122 15.86814 1.55098 0.011142 0.010589 0.009316
15.61945 16.76392 8.07370 -0.005266 -0.003709 0.012130
13.09125 4.78376 1.85902 0.016512 -0.009379 -0.003236
15.95458 16.04005 16.82880 -0.011195 -0.010857 -0.003647
13.36411 2.63486 12.77032 -0.001097 0.002030 -0.004056
0.57865 6.59127 4.24111 -0.003436 0.003592 -0.001866
15.22684 9.43675 4.88129 -0.029935 -0.011400 -0.004809
11.09106 13.50243 10.78096 0.025624 0.002934 0.001516
15.27320 13.05891 2.70534 -0.003293 -0.002993 0.005325
12.89569 15.30091 12.30014 -0.011400 -0.007565 0.006547
4.45702 11.96936 6.75068 0.005336 -0.008453 -0.000781
8.16593 8.22721 9.06256 0.000248 0.009860 0.011499
13.30135 17.05710 3.11003 0.013019 0.009063 0.015790
13.76847 3.81176 5.12479 0.008148 -0.002996 0.000223
11.43220 6.93264 15.36209 -0.009779 -0.024575 -0.021820
4.68270 2.63799 5.41754 0.011506 -0.014340 -0.000887
5.79885 4.29006 3.44862 -0.004146 -0.003164 0.002285
0.36802 1.70383 8.04637 -0.000690 -0.003383 0.003196
1.82155 0.52431 10.02810 -0.007745 -0.005913 0.000295
4.78892 3.02733 12.35674 0.007459 -0.002511 0.004603
1.54313 3.14757 9.99170 0.001510 0.024408 0.010567
5.00206 5.62955 13.25748 0.000957 0.005872 0.002379
3.00430 4.81751 11.55229 0.010342 0.003543 0.006046
16.33864 1.43490 16.31355 0.006801 0.013835 0.012079
16.84077 6.30785 0.10088 -0.004094 -0.015395 0.009796
4.35075 8.27994 4.90558 0.002422 0.009825 -0.008950
5.66211 9.70598 2.97735 0.001996 0.007142 0.003888
0.98094 5.35589 6.79711 0.009677 -0.005312 -0.015720
1.89182 5.69384 9.33508 0.003416 -0.006995 -0.004594
4.82022 8.30292 13.59030 -0.003448 -0.014654 -0.004869
0.11731 7.35381 8.19820 0.007097 -0.002013 -0.005252
4.33131 14.67113 5.61978 0.003404 -0.012798 0.013373
1.69978 14.75583 0.95501 -0.004200 -0.001046 0.002145
4.09322 0.14985 5.64829 -0.002483 -0.020115 -0.023147
5.67314 16.07357 3.85175 -0.001741 -0.008396 0.002718
3.06231 15.91774 3.38503 0.000250 0.000328 0.000381
3.13591 14.10457 7.95964 0.002807 -0.001683 -0.001167
0.28229 13.47783 7.69743 -0.014351 -0.011864 -0.008469
1.16994 15.18873 9.47579 -0.012194 -0.005155 -0.009115
4.58641 0.33518 12.77266 0.001346 0.015948 0.005996
5.97833 15.73983 11.31246 -0.007866 -0.002339 0.007433
17.05940 13.20487 16.34793 -0.001680 -0.004573 -0.005025
9.68017 2.91193 5.50496 0.001629 0.006082 0.007516
8.40980 4.31146 3.34322 -0.001597 0.007911 0.003031
8.65248 1.36612 7.49256 0.003527 0.001123 0.003027
5.94787 1.25087 7.42789 0.005105 0.000724 -0.007143
7.25462 0.32358 9.61131 -0.001524 -0.003314 0.002291
10.19989 2.88901 13.23154 0.005860 0.008332 -0.014100
7.23213 2.92121 9.17955 0.003621 0.002319 -0.000086
9.19766 5.41000 13.46509 -0.019561 0.025272 0.021880
8.76361 4.12998 11.06106 0.004836 -0.004059 -0.001458
6.29230 1.81081 14.19431 0.013894 -0.006984 -0.002405
6.89362 5.69819 1.34890 -0.005666 0.000340 0.008598
9.87025 8.71800 4.68069 -0.004865 0.004160 -0.000720
7.05658 8.44119 1.17167 0.002621 -0.006206 -0.001906
10.94655 10.36558 2.69542 -0.003856 0.004997 0.003779
8.31371 10.12020 3.09466 0.009620 0.005981 0.005093
8.68513 7.00119 6.58540 0.005696 0.003089 -0.004520
7.89401 5.45872 8.76775 0.006586 0.007016 -0.010694
10.16630 10.07774 13.82912 0.015140 0.003917 -0.005653
10.90357 12.65068 13.72759 -0.007706 0.006312 0.018834
11.37550 10.98523 11.66007 -0.012119 -0.027969 0.009672
8.85042 11.89700 12.25495 0.002914 -0.001840 0.002240
8.87107 6.94663 0.05777 -0.025844 0.002110 0.036154
6.90453 11.21282 1.08644 -0.015759 -0.003666 0.003293
10.32322 14.64141 5.57371 -0.000582 -0.007339 -0.000557
10.20433 0.23238 5.57380 0.001736 0.007179 0.007898
10.73954 16.05663 3.18663 -0.001749 0.006550 0.009329
8.35959 15.95111 4.36798 0.010435 0.016104 0.002096
8.87426 13.39719 7.58813 -0.006894 0.000319 0.001291
6.06230 14.04297 7.74435 0.022853 -0.004137 0.010783
9.83416 15.11878 13.84022 -0.004736 -0.004369 -0.000106
7.87332 14.94584 9.58463 -0.008943 -0.014585 -0.003892
9.36322 0.55058 14.14689 0.002285 0.003445 0.002182
8.46116 16.38954 11.84435 -0.003413 0.005774 0.001991
5.83871 12.67366 15.63621 -0.017043 -0.002533 -0.003086
11.65095 0.21890 0.75690 0.002837 -0.001842 0.026548
13.24273 2.31686 0.49296 0.001345 -0.001273 0.008846
16.62694 4.12252 4.87191 0.006594 0.001171 -0.000406
12.65032 3.07315 10.03727 0.003508 -0.007452 -0.007196
0.22386 5.11007 11.39070 0.013848 0.004372 -0.015250
14.54182 4.76480 11.34438 0.006500 0.002253 0.000338
11.19118 1.82973 15.72790 -0.000243 0.004459 0.005394
14.30771 7.48877 0.97832 -0.094904 0.047767 -0.001222
12.48972 9.29064 0.54389 -0.013618 -0.001417 0.002063
16.47640 11.71977 6.02853 0.008502 -0.009399 -0.000839
0.45048 10.56035 3.71571 -0.011786 -0.002725 -0.011099
15.62950 6.17367 6.23548 0.011342 0.051187 0.068143
11.24598 7.82745 6.64832 -0.007646 -0.004931 0.004007
15.32071 11.92604 14.44488 0.011279 -0.000005 -0.003686
16.31124 11.59535 12.01703 0.007610 -0.032787 0.072136
13.69992 12.08087 12.14757 0.006682 -0.001210 0.008048
14.15298 8.38964 15.60092 -0.012341 -0.003841 0.003464
12.22983 6.86581 16.55596 0.006028 -0.003010 0.004454
14.62618 12.97828 7.66100 -0.018038 0.007118 0.022083
11.78092 13.36919 7.50203 0.002551 -0.005056 0.004285
13.00953 12.02238 9.54896 0.014483 -0.014207 0.002202
13.56969 14.64090 9.42616 -0.003994 -0.007876 0.003999
15.93348 17.12600 13.95578 0.004935 0.000699 -0.006831
0.53150 16.23962 11.96242 -0.005059 0.002760 -0.007936
15.20877 16.04353 11.39939 0.006806 -0.006101 0.005355
14.24880 13.55545 16.15648 0.000464 -0.000965 0.002086
11.60224 14.21633 15.70754 0.013276 -0.021743 0.028558
16.94076 4.84544 2.16708 -0.010127 -0.000746 0.001053
1.65112 0.97970 16.06697 0.000109 -0.008726 0.002792
3.96868 10.75176 4.49691 -0.014493 -0.005038 -0.004207
0.24168 8.00315 10.18810 0.005429 -0.002843 0.001591
1.77961 7.63534 17.04422 -0.002719 -0.019432 0.006788
16.13478 8.80958 9.16764 -0.018625 0.022889 0.009692
6.99898 0.82385 16.44509 0.018542 0.008386 -0.007305
5.95002 2.98523 16.45117 0.003766 -0.001966 -0.010106
10.73473 3.45314 3.34337 0.011994 -0.004735 0.009928
8.38874 10.13046 10.58182 0.008340 0.001356 0.010290
7.08929 13.37826 0.42153 -0.001976 0.002849 0.001620
10.84190 16.88877 12.26690 -0.005596 -0.002507 -0.010279
15.39463 4.16815 0.47107 0.001578 0.009652 -0.001515
16.13719 3.84721 13.11377 0.007439 -0.000481 -0.008263
0.63617 9.55216 6.01705 0.001128 -0.009864 -0.008800
13.37609 10.79508 2.37018 0.003428 -0.004425 0.008168
12.17928 7.68878 8.47486 -0.009075 -0.005736 -0.004992
12.61611 6.40282 7.31451 0.009620 -0.013431 -0.000819
13.20601 14.33439 4.11957 0.002329 0.000356 0.006361
0.60183 15.53858 3.10192 0.002619 0.006058 0.000445
13.84547 12.20273 4.91235 0.011486 -0.000113 0.008056
0.91825 1.01745 2.45936 -0.005642 0.008239 0.002630
1.88143 3.64656 0.50363 0.000107 -0.020992 -0.001528
3.28198 4.97466 6.01858 -0.006821 0.006155 0.007196
2.81554 3.00920 7.30605 -0.011922 0.002830 0.008242
6.02265 6.11825 10.70569 -0.015550 0.009316 0.003390
16.26834 9.82312 0.90013 -0.002943 0.003242 0.008554
2.44562 8.18270 2.62330 0.015157 -0.016727 0.007667
2.26888 8.30196 6.67354 -0.008462 -0.010323 0.013396
2.95067 11.36102 13.72163 -0.009648 0.017301 0.002126
5.84523 9.63174 11.68177 0.009225 0.007365 -0.008807
0.62993 8.18059 14.59676 -0.005173 -0.007086 0.008025
0.88865 12.59372 2.29819 -0.000514 0.004396 -0.008190
5.93271 14.90111 14.26155 -0.009089 -0.012151 0.007796
2.76039 14.47330 11.90395 0.015844 -0.007285 0.005890
3.13783 11.88986 16.39495 0.009392 0.001135 -0.012201
10.77099 6.12849 3.69945 -0.006604 -0.007414 0.003717
11.33633 5.51900 10.78411 -0.011516 0.007646 -0.002790
8.48062 3.92632 15.09276 -0.019033 0.001838 0.003667
11.23942 11.15169 5.67619 -0.005272 -0.013876 -0.010782
5.89536 8.39422 7.51075 -0.020418 0.002071 -0.006029
6.84312 5.71122 15.49489 0.010010 0.002134 0.005640
6.46858 11.47996 9.25455 0.006171 0.007062 -0.006201
9.43424 11.97017 15.66550 0.000420 0.011440 -0.003004
16.82689 1.13427 5.21523 0.013257 -0.018421 -0.004011
15.22734 1.48840 2.67604 0.014959 -0.016255 0.006355
14.59083 3.38574 8.03430 -0.017734 -0.002826 0.005728
12.35418 1.84187 6.57950 -0.002007 -0.007250 0.003912
12.01707 16.75658 9.30339 -0.006866 0.010518 -0.011172
15.94014 5.87343 14.51911 0.001727 -0.008924 -0.008883
13.37322 0.94220 14.60862 -0.007080 0.005883 0.002970
13.62150 9.24958 13.06623 -0.001642 0.023617 -0.003650
11.62074 11.38963 16.49230 0.008423 0.011955 0.008346
15.19704 15.22723 5.87334 -0.014068 0.004969 -0.006514
12.44772 13.92195 2.05195 0.005785 -0.004434 0.011969
16.73645 13.60275 13.15485 0.007354 -0.007624 -0.000628
2.37867 1.04476 1.51344 0.011102 -0.006564 0.002638
1.06292 3.64800 16.09458 -0.001698 -0.001194 -0.006547
3.54539 5.63270 4.41659 -0.009009 0.010045 -0.003904
3.93850 2.62241 8.58606 -0.005368 -0.002745 0.004690
5.24889 4.95454 9.64917 -0.006450 0.007815 -0.005484
16.59590 8.57575 2.06732 0.010376 0.011625 0.004829
3.29969 9.22421 1.50658 0.008598 -0.010151 -0.006829
3.23468 8.15784 8.12352 -0.015523 -0.009794 0.004553
4.12010 11.92700 12.51947 -0.002899 0.004886 -0.008843
7.20477 9.34553 12.70318 0.005732 0.002652 -0.008811
17.06980 9.64747 15.35957 -0.018333 -0.008285 -0.000489
2.52799 12.22932 1.87385 -0.004320 -0.018944 0.004226
4.36714 15.49049 14.73695 -0.008086 -0.000950 -0.012656
3.63036 14.91173 10.45533 0.009812 -0.005526 -0.000465
3.72940 13.36876 17.06608 -0.000126 -0.007046 0.006384
11.48062 5.54369 5.17951 -0.004743 -0.014359 -0.006076
11.81089 5.77305 12.45636 -0.013285 0.008916 0.005133
8.91720 3.12006 16.63081 -0.010182 -0.007492 -0.010520
9.65217 10.88391 6.32643 0.005927 0.005374 0.004835
5.31173 6.98649 8.32807 0.003391 0.001513 0.007326
7.31497 7.31995 15.09223 -0.000052 -0.005615 -0.008853
6.06482 12.83714 10.27907 0.004688 0.011757 -0.013505
8.32332 12.72253 14.58958 0.002367 0.008699 -0.002353
15.12938 0.69294 5.33705 0.002168 0.005161 -0.008291
16.32082 2.81596 2.37768 0.015599 -0.011401 -0.007835
15.13086 2.50409 9.42905 -0.002349 -0.002506 0.001516
11.60567 3.15145 7.43367 -0.015145 -0.005273 -0.009384
12.11795 0.51540 10.77549 -0.002169 0.013193 -0.006286
14.37672 6.01447 13.76620 -0.014363 0.013041 0.010261
13.26338 16.52538 15.35291 0.017496 -0.002632 -0.002274
15.06299 9.05972 12.08585 0.002622 -0.000585 0.003291
10.84359 12.40865 0.53342 0.009760 0.015468 -0.006549
16.51423 14.59740 4.85933 -0.010042 -0.010085 0.000237
13.75789 14.87870 1.45824 0.010030 -0.014350 -0.002703
0.25132 14.69826 14.29096 -0.001935 -0.015537 0.009254
6.50581 4.21236 7.20117 -0.003452 0.001457 0.000369
7.39510 3.25906 6.01704 0.019320 -0.015288 0.004994
7.50841 5.02136 5.98697 -0.021744 -0.016284 -0.002971
3.58669 3.13793 15.11077 -0.012000 0.002233 0.004744
2.49852 2.03267 14.22265 -0.001189 0.011664 0.003505
3.54170 1.40731 15.52101 0.010622 -0.000511 0.001639
3.36549 7.05822 16.29658 -0.004769 0.001087 -0.008827
2.53293 6.45840 14.82771 0.008799 0.014415 0.000074
3.58212 5.37747 15.78304 0.011679 0.012926 -0.006361
5.19332 8.92435 16.18725 0.015458 -0.007537 0.004200
4.95059 10.67386 16.36758 -0.004634 -0.005809 -0.005728
3.66013 9.64735 15.68236 0.005015 0.011800 0.001326
0.43335 16.21789 6.39514 -0.016225 0.019696 -0.010601
2.11491 16.66018 6.75006 -0.016997 -0.020190 0.003670
1.74355 15.29724 5.66503 0.002019 -0.005496 0.005204
6.25322 7.43977 3.55499 -0.010880 0.014825 0.000667
7.10386 6.75453 4.94935 -0.001662 -0.002370 -0.004666
8.00772 7.42390 3.58095 -0.010066 -0.019808 -0.003642
6.99903 9.70540 16.14854 0.019542 0.020830 -0.001140
7.80368 10.52706 14.77965 0.007210 0.001852 -0.013996
8.66562 10.21703 16.28079 0.021307 -0.016871 0.000451
7.27797 14.81142 1.21118 0.008207 -0.004591 -0.001200
6.77043 16.51683 0.99417 -0.007756 0.007652 0.000728
8.50141 16.13532 1.32243 -0.011496 -0.011952 0.000260
16.23238 15.95607 7.67849 0.013308 -0.015509 -0.002941
15.72828 16.73264 9.16821 0.002084 -0.001513 -0.007859
14.56918 16.53506 7.83866 0.016590 0.017804 -0.000484
12.25669 4.44233 2.49417 -0.013067 0.009687 0.007721
13.65344 5.56654 2.38228 -0.008028 -0.007358 -0.003141
12.66564 5.20867 0.93774 -0.018617 0.018716 -0.010662
17.01463 15.76709 16.79323 0.017049 -0.017314 0.006265
15.34297 15.13787 16.85320 0.013835 0.018075 -0.001747
15.79059 16.54780 0.64464 -0.002326 0.003465 0.007933
14.28806 2.07166 12.57791 0.021557 -0.022445 0.003004
13.46245 3.12617 13.75053 -0.000631 -0.002420 0.001244
12.51048 1.94604 12.82473 0.014556 0.012479 -0.004546
0.95803 7.54011 4.64717 -0.018704 -0.026214 0.000916
1.41135 6.08219 3.73533 0.004703 -0.008398 -0.001192
16.96302 6.86655 3.48785 0.001578 0.003793 0.002824
14.60461 9.94760 4.13131 0.007119 0.005174 0.008566
15.39377 8.40723 4.53562 0.012478 0.014291 0.004947
14.64503 9.37838 5.81425 0.016812 0.013569 -0.011230
11.39757 14.40612 10.25422 -0.011367 0.003178 0.000413
10.43048 12.94445 10.09647 -0.016671 0.007717 -0.013780
10.48265 13.78629 11.64087 -0.018483 0.019045 0.012875
15.73272 13.95739 2.26720 -0.009499 -0.004029 -0.000196
16.07977 12.34955 2.93398 0.012794 -0.010854 -0.002585
14.62930 12.59009 1.95244 0.004382 0.006776 0.002796
13.45432 14.44881 12.71154 0.013017 -0.006682 0.001378
13.07120 16.16038 12.96633 -0.006144 -0.002753 -0.002636
11.83915 15.06291 12.34360 0.020223 0.011089 -0.005965
3.50431 11.66567 6.29908 0.012670 0.019305 0.001449
5.27666 11.61424 6.11381 0.010005 -0.013253 -0.004432
4.53547 11.47052 7.72973 0.008284 -0.003231 -0.005588
9.19662 8.08267 9.41922 -0.007702 -0.010309 -0.001284
8.11597 9.21371 8.57981 -0.012093 -0.009335 0.003841
7.51586 8.24493 9.94863 0.002295 0.006039 -0.004010
13.40202 16.47689 4.03733 0.005009 0.005314 -0.012897
14.27983 17.06001 2.61145 -0.014823 -0.011375 -0.004070
12.98520 0.93749 3.37998 -0.008795 -0.003968 -0.002228
13.69366 3.98571 6.20385 -0.004385 0.005249 0.010025
13.69397 4.79204 4.63512 -0.023752 0.020551 -0.002182
12.91138 3.19998 4.80593 0.001916 0.008905 0.001496
15.84067 6.72708 7.02364 -0.016601 -0.039042 -0.057043
11.02603 6.36220 8.15101 0.009500 0.005090 0.004483
0.69914 9.22553 8.95092 -0.010809 -0.007374 0.001726
16.14903 11.90242 11.11147 -0.013638 0.016626 -0.056762
10.14798 9.20217 13.40922 -0.000402 -0.006725 -0.002303
9.14806 6.45892 16.41401 0.013808 -0.026899 -0.034867
15.05074 6.95825 0.63716 0.078313 -0.052407 -0.028593
10.68990 7.74102 15.43782 -0.012215 0.013545 0.002059
12.06592 7.11538 14.47774 -0.005777 -0.004843 0.001057
10.90901 5.97777 15.20702 0.025233 0.023256 0.013516
-----------------------------------------------------------------------------------
total drift: 0.088778 -0.085566 0.028783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3621800344 eV
energy without entropy= -2279.3858781473 energy(sigma->0) = -2279.37007941
d Force = 0.2993862E-02[-0.817E-04, 0.607E-02] d Energy = 0.2949583E-02 0.443E-04
d Force =-0.1812357E+01[-0.182E+01,-0.180E+01] d Ewald =-0.1812355E+01-0.165E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002950 1 .order -0.002994 -0.006069 0.000082
(g-gl).g = 0.701E-02 g.g = 0.698E-02 gl.gl = 0.489E-01
g(Force) = 0.698E-02 g(Stress)= 0.000E+00 ortho =-0.262E-04
gamma = 0.14328
trial = 0.86988
opt step = 0.85780 (harmonic = 0.85832) maximal distance =0.00170453
next E = -2279.362181 (d E = -0.00295)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1566819E-05 (-0.1536484E-04)
number of electron 1204.0000363 magnetization
augmentation part 54.0293863 magnetization
free energy = -0.227936217922E+04 energy without entropy= -0.227938587921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1027525E-05 (-0.6682932E-06)
number of electron 1204.0000363 magnetization
augmentation part 54.0293863 magnetization
free energy = -0.227936217820E+04 energy without entropy= -0.227938588051E+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 -89.4992 2 -89.9758 3 -90.2980 4 -88.6766 5 -89.6439
6 -88.8979 7 -90.0177 8 -89.2649 9 -89.2524 10 -88.8331
11 -89.0642 12 -88.8643 13 -89.4124 14 -88.7351 15 -88.5810
16 -89.8710 17 -89.9065 18 -90.1443 19 -91.0130 20 -89.6063
21 -88.6555 22 -89.4823 23 -89.0070 24 -88.1887 25 -90.1276
26 -89.0555 27 -89.2910 28 -90.0624 29 -89.0959 30 -89.1669
31 -87.6734 32 -89.1433 33 -89.3328 34 -89.1551 35 -90.0136
36 -88.8462 37 -88.5523 38 -89.2867 39 -87.9724 40 -90.6526
41 -91.3748 42 -90.9556 43 -90.1178 44 -88.9936 45 -89.8625
46 -89.1875 47 -90.1142 48 -88.5507 49 -90.5011 50 -89.1516
51 -88.8845 52 -89.3125 53 -88.5518 54 -89.3654 55 -89.4663
56 -89.2826 57 -89.2383 58 -88.9757 59 -89.0389 60 -89.3923
61 -89.4689 62 -89.4791 63 -89.7178 64 -89.7862 65 -88.0732
66 -90.4201 67 -90.2122 68 -89.2954 69 -89.8227 70 -54.0427
71 -54.2523 72 -52.8361 73 -53.4206 74 -52.8554 75 -53.3255
76 -53.0813 77 -53.0725 78 -54.7446 79 -52.7216 80 -52.9691
81 -53.3686 82 -53.2362 83 -52.8994 84 -52.8378 85 -53.0873
86 -53.1995 87 -52.2442 88 -52.4746 89 -53.6609 90 -53.0857
91 -52.8040 92 -53.3788 93 -51.8846 94 -53.3784 95 -54.2097
96 -52.8620 97 -53.4210 98 -53.1002 99 -53.3640 100 -53.2616
101 -54.3900 102 -53.1416 103 -53.0904 104 -53.1450 105 -53.3636
106 -53.3458 107 -52.5730 108 -52.8753 109 -52.7237 110 -52.5299
111 -53.1328 112 -52.4177 113 -51.5944 114 -54.5324 115 -52.8372
116 -53.7424 117 -53.1742 118 -52.6452 119 -53.3582 120 -52.8822
121 -52.7813 122 -53.1560 123 -52.6500 124 -53.1139 125 -52.6320
126 -53.6077 127 -53.3869 128 -54.0727 129 -75.3093 130 -75.0499
131 -75.3030 132 -75.4280 133 -75.0638 134 -75.3788 135 -74.9189
136 -75.2325 137 -75.7074 138 -76.5158 139 -75.1782 140 -74.9331
141 -75.5635 142 -75.5576 143 -74.6293 144 -75.6710 145 -75.9715
146 -75.6533 147 -75.9777 148 -77.2826 149 -76.0916 150 -75.5334
151 -75.5349 152 -75.3312 153 -75.1237 154 -75.2066 155 -75.5466
156 -75.5414 157 -75.2772 158 -75.6315 159 -75.5714 160 -75.4279
161 -74.3792 162 -75.1628 163 -71.5279 164 -74.4232 165 -74.9870
166 -74.9935 167 -75.3319 168 -74.8360 169 -75.4037 170 -75.0132
171 -75.2516 172 -74.8939 173 -75.2596 174 -74.9240 175 -75.1501
176 -75.1303 177 -74.6692 178 -73.5047 179 -76.0580 180 -76.0036
181 -76.1068 182 -77.2585 183 -75.6453 184 -75.5363 185 -75.1770
186 -75.4000 187 -75.0838 188 -75.3779 189 -74.1829 190 -75.8374
191 -76.5085 192 -75.7254 193 -74.8844 194 -75.5032 195 -75.0290
196 -75.3949 197 -75.4684 198 -75.4189 199 -75.4954 200 -75.3651
201 -75.2696 202 -75.1242 203 -75.4833 204 -75.4085 205 -75.4281
206 -75.3663 207 -75.1832 208 -75.6234 209 -75.5882 210 -75.3836
211 -75.4266 212 -75.5114 213 -75.3736 214 -75.3343 215 -75.5256
216 -75.1637 217 -36.7763 218 -35.8172 219 -35.1479 220 -36.9785
221 -35.7620 222 -37.0771 223 -35.1481 224 -35.0348 225 -35.4449
226 -34.9154 227 -33.9968 228 -35.2882 229 -37.6226 230 -35.2246
231 -35.4217 232 -35.4217 233 -36.6539 234 -36.6469 235 -35.5979
236 -36.0109 237 -35.4192 238 -37.6659 239 -37.9898 240 -36.9245
241 -37.1769 242 -36.7161 243 -37.0849 244 -37.0227 245 -37.0270
246 -36.5783 247 -36.8052 248 -37.2243 249 -37.0870 250 -36.5611
251 -36.8909 252 -36.9102 253 -37.0841 254 -36.1881 255 -36.1362
256 -36.8655 257 -37.0007 258 -36.4541 259 -37.1317 260 -36.0739
261 -37.3449 262 -38.0843 263 -36.8581 264 -37.2438 265 -36.9799
266 -37.1139 267 -37.1515 268 -37.0160 269 -36.8372 270 -37.2123
271 -37.3003 272 -36.9520 273 -37.7424 274 -37.9442 275 -36.9732
276 -37.1849 277 -36.8290 278 -37.2268 279 -36.9583 280 -37.0505
281 -36.5007 282 -36.6092 283 -37.2395 284 -37.0802 285 -36.7371
286 -36.8131 287 -36.8238 288 -37.1106 289 -36.1626 290 -36.6122
291 -36.8790 292 -37.0001 293 -36.3617 294 -37.0593 295 -36.1052
296 -37.4054 297 -38.2395 298 -36.9041 299 -37.1114 300 -36.9192
301 -37.1258 302 -37.2671 303 -37.0199 304 -36.9987 305 -37.1695
306 -37.4121 307 -37.1650 308 -36.5719 309 -36.5542 310 -36.6644
311 -36.7738 312 -36.7167 313 -36.7967 314 -36.5943 315 -36.6104
316 -36.6540 317 -36.3235 318 -36.1863 319 -36.5069 320 -37.0604
321 -36.9573 322 -37.1376 323 -36.3423 324 -36.4429 325 -36.4105
326 -35.5445 327 -35.5387 328 -35.5267 329 -37.6985 330 -38.0711
331 -38.0304 332 -36.8620 333 -36.7114 334 -36.8305 335 -37.5748
336 -37.4413 337 -37.1908 338 -37.1331 339 -37.1248 340 -37.2966
341 -36.4930 342 -36.5765 343 -36.4472 344 -37.1594 345 -37.2162
346 -37.2464 347 -36.6572 348 -36.6784 349 -36.6330 350 -36.6859
351 -36.6001 352 -36.5443 353 -37.0033 354 -36.9471 355 -36.9186
356 -36.5343 357 -36.6319 358 -36.4854 359 -36.8401 360 -36.8607
361 -36.9990 362 -36.4330 363 -36.5233 364 -36.5034 365 -37.3950
366 -37.5997 367 -37.5285 368 -37.1406 369 -37.2092 370 -37.3222
371 -39.1828 372 -36.7034 373 -37.0018 374 -39.7648 375 -39.5682
376 -38.9524 377 -39.7598 378 -36.3420 379 -36.4981 380 -36.1980
E-fermi : 0.7952 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6511 2.00000
2 -21.2139 2.00000
3 -20.6540 2.00000
4 -20.5238 2.00000
5 -20.5112 2.00000
6 -20.4020 2.00000
7 -20.3395 2.00000
8 -20.2708 2.00000
9 -20.2438 2.00000
10 -20.2145 2.00000
11 -20.1903 2.00000
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759 6.8014 0.00000
760 6.8099 0.00000
761 6.8192 0.00000
762 6.8408 0.00000
763 6.8501 0.00000
764 6.8649 0.00000
765 6.8749 0.00000
766 6.8808 0.00000
767 6.9000 0.00000
768 6.9050 0.00000
769 6.9404 0.00000
770 6.9498 0.00000
771 6.9630 0.00000
772 6.9717 0.00000
773 6.9774 0.00000
774 6.9936 0.00000
775 7.0141 0.00000
776 7.0248 0.00000
777 7.0375 0.00000
778 7.0527 0.00000
779 7.0664 0.00000
780 7.0910 0.00000
781 7.0919 0.00000
782 7.1134 0.00000
783 7.1191 0.00000
784 7.1398 0.00000
785 7.1433 0.00000
786 7.1516 0.00000
787 7.1594 0.00000
788 7.1936 0.00000
789 7.1980 0.00000
790 7.2053 0.00000
791 7.2112 0.00000
792 7.2329 0.00000
793 7.2463 0.00000
794 7.2525 0.00000
795 7.2659 0.00000
796 7.2914 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.012 -0.014 0.004 0.022 -0.027
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.463 -3.314 0.132 -0.990 -1.030 -0.053 0.389 0.444
-3.314 1.616 -0.113 0.562 0.840 0.040 -0.209 -0.325
0.132 -0.113 3.295 0.100 -0.255 -0.841 -0.021 0.055
-0.990 0.562 0.100 3.624 0.601 -0.020 -0.937 -0.296
-1.030 0.840 -0.255 0.601 4.392 0.055 -0.292 -1.323
-0.053 0.040 -0.841 -0.020 0.055 0.224 0.003 -0.010
0.389 -0.209 -0.021 -0.937 -0.292 0.003 0.258 0.123
0.444 -0.325 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 1009.63688 1009.63688 1009.63688
Ewald -5181.87822 -8312.14646 -4983.30176 722.38173 -1738.97940 949.22210
Hartree 13022.06188 10475.12655 12488.60560 445.69070 -1741.63806 458.82466
E(xc) -4966.78861 -4968.46280 -4965.52156 1.53241 0.60549 1.38726
Local -22793.30234-17161.57218-22379.40613 -1130.62300 3533.43243 -1332.98801
n-local -577.70323 -581.18876 -542.09116 -9.79298 -3.80155 6.73472
augment 254.62149 256.66200 245.89250 0.21493 -2.27203 -5.08233
Kinetic 19036.89065 19120.69327 18898.54831 -31.27655 -37.54753 -105.18848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4615063 -161.2514913 -227.6373051 -1.8727524 9.7993552 -27.0900788
in kB -62.4019833 -51.2182415 -72.3043388 -0.5948415 3.1125650 -8.6046100
external PRESSURE = -61.9748545 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.186E+02 0.168E+02 0.275E+02 0.739E-12 0.128E-12 -.671E-12 0.187E+02 -.169E+02 -.274E+02 -.419E-02 -.622E-02 0.543E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68767 1.48118 17.06794 0.009733 -0.013583 -0.011114
4.51570 1.48493 6.59127 0.009231 0.015493 0.011031
16.88382 4.76546 0.68785 0.008925 -0.000765 0.000615
5.34759 4.13361 5.05474 -0.012380 0.023991 0.005482
1.70445 1.81696 9.00492 -0.000236 -0.007286 -0.007123
4.82610 1.80827 13.45770 -0.006558 -0.004293 -0.008340
1.65164 4.67079 10.61185 -0.017742 -0.010420 -0.006364
4.63887 4.62792 11.99247 -0.007064 -0.008149 -0.004208
0.32304 7.88252 17.00634 0.008676 0.012258 0.000939
4.36449 7.13950 6.15005 -0.005451 0.000247 0.006278
1.18835 10.23549 2.23002 0.006483 0.000752 0.003913
4.23256 9.49811 3.76056 -0.005923 0.000058 0.021730
1.49838 6.44581 7.93535 -0.031342 0.000480 -0.004430
4.97273 6.84957 14.42582 0.004439 0.005685 -0.006869
5.11001 9.98994 13.85988 -0.004920 0.019220 0.003942
1.41567 13.25537 0.05099 0.000515 -0.004382 0.000072
4.52759 13.78843 7.05481 -0.025948 0.010343 -0.006977
1.73018 15.88650 2.19553 0.002071 0.006426 0.001729
4.17509 15.99399 4.65149 -0.002745 0.023127 0.008577
1.51029 14.59597 7.97881 0.026686 0.030410 0.007872
4.46423 13.03539 14.78672 0.003079 0.011677 0.005807
1.64851 16.18791 10.72437 0.014755 0.002041 0.004655
4.68658 15.87700 12.37516 0.014407 -0.006926 -0.000812
6.91551 2.12127 15.69395 -0.037175 -0.000244 0.019430
9.98710 1.62051 6.54210 0.002920 -0.005829 -0.006046
7.07162 5.24980 2.94548 0.034667 -0.003205 -0.004753
9.75746 4.08362 4.28214 0.006995 -0.020866 -0.019896
7.27448 1.47263 8.43263 0.004996 -0.008780 -0.003572
9.88619 2.06147 14.61867 -0.000054 0.012388 0.009142
7.53353 4.35384 9.99546 0.001401 -0.000821 0.012008
9.81797 4.39689 12.43697 0.016076 -0.029169 -0.018940
7.24050 7.01549 0.32958 0.019525 0.013318 -0.004455
10.00228 7.37293 5.66005 -0.004604 -0.003720 -0.009256
7.01143 9.90265 2.01788 -0.012786 0.009761 -0.013880
9.76581 10.19371 3.88756 -0.011135 0.003842 -0.002674
7.66808 6.87230 7.90108 -0.012876 -0.015597 0.012750
7.66834 11.19396 11.31973 0.010387 -0.013064 -0.010442
10.30035 11.39855 12.86418 -0.001878 -0.007023 -0.014504
7.21758 12.20866 16.60711 -0.004362 -0.000443 0.001086
10.27907 13.27194 6.58917 0.007779 0.002600 -0.004847
7.15934 15.98529 3.33432 -0.002069 0.001454 -0.012183
10.03265 16.00869 4.69931 0.004066 0.004834 -0.002516
7.50633 13.66203 8.61897 -0.007969 0.009026 -0.002062
10.26397 13.81206 14.77589 -0.013842 -0.005402 -0.034061
7.39861 16.15841 10.60526 0.001250 0.005110 -0.003816
9.62837 16.52752 13.01435 -0.011152 -0.024125 0.001031
12.34317 1.18296 16.72080 0.000358 -0.003196 -0.030894
15.97355 1.35275 7.52923 0.001364 0.008473 0.005228
14.07816 3.28604 1.48855 -0.007344 0.007950 0.019827
15.39384 3.03178 4.65618 -0.007385 -0.012769 0.006508
12.92114 1.82923 8.96265 -0.008075 0.010653 0.013676
15.46027 0.18949 15.57658 -0.008068 -0.012105 -0.007900
13.03980 3.89749 11.43393 -0.029993 -0.004242 0.011853
15.91306 5.05582 12.26672 -0.008140 -0.011865 0.018841
13.28454 8.05490 16.96392 0.039378 -0.006703 0.035306
17.01246 5.55922 5.57927 0.010631 -0.002134 0.007231
12.16150 10.58591 1.54027 -0.008149 0.007546 -0.015212
16.82303 10.34805 5.16237 0.027689 0.013297 0.022480
15.31606 8.20834 14.39428 -0.003501 0.001320 -0.009420
12.39198 12.17021 11.09749 0.013075 0.026472 0.003313
14.95822 11.30590 12.94241 -0.006526 0.015099 -0.019478
12.66305 13.60334 16.83120 -0.015069 0.019781 -0.024580
16.07056 13.11727 6.80201 0.002328 0.001591 -0.020019
11.99428 16.29171 2.01839 -0.004270 -0.002311 -0.021862
14.39423 13.45262 4.31163 -0.014615 0.035854 -0.011071
13.21003 13.28965 8.49135 0.025982 -0.006561 -0.023117
15.69736 13.32170 15.27576 -0.004305 0.005292 0.005168
13.68178 15.80483 10.68123 -0.008877 0.008374 -0.007462
16.22691 15.99085 12.73712 -0.016673 0.000467 0.008155
1.37328 0.57073 1.55347 -0.020076 -0.009188 -0.002919
0.91435 3.41620 0.01649 -0.022484 0.010807 0.000886
4.04927 5.44031 5.37886 0.025561 -0.013295 -0.008584
3.23093 2.15101 7.87368 -0.004617 0.004122 -0.017463
5.83362 5.03497 10.58612 0.008789 -0.008049 -0.005014
17.07452 9.15829 1.25887 -0.016945 0.005791 -0.010241
2.80723 9.22014 2.49899 -0.004894 0.015702 -0.003364
2.85003 7.57088 7.26923 0.005924 0.017964 -0.016086
17.16643 8.43312 9.18146 0.013849 -0.008501 -0.013136
4.02342 11.56957 13.55788 0.013482 -0.004807 0.005825
6.47710 10.14210 12.44524 0.022515 -0.017023 0.010727
16.97338 8.54702 15.28094 0.008554 -0.006829 0.003354
1.48326 12.03332 1.55339 -0.012011 0.006649 0.009105
4.85882 14.82084 14.00007 -0.009390 0.012403 0.011152
3.18729 15.34423 11.37106 -0.015291 0.009675 -0.020896
3.08197 12.98939 16.24723 -0.011532 -0.003463 -0.010508
10.50218 5.78669 4.72038 0.014895 0.015870 0.003283
11.53905 4.98570 11.73051 0.007810 -0.007182 -0.001185
8.57545 2.94049 15.59741 0.028421 0.011559 -0.010172
10.18832 11.48784 5.56910 0.012764 0.000324 -0.003575
5.84163 7.28943 7.40044 0.007925 -0.003426 -0.004236
6.52600 6.76617 15.63871 -0.008014 -0.019345 0.002403
6.93181 12.28232 9.86459 -0.013555 0.007150 0.014484
8.85525 12.90630 15.55018 0.000330 -0.026229 0.008446
15.85635 1.47909 5.61676 0.012583 0.014975 -0.002116
15.30465 2.58226 2.73992 -0.015769 0.002838 -0.000792
14.68057 2.35879 8.42633 0.010637 -0.002828 -0.008835
11.66455 2.04338 7.42470 0.008818 0.006705 -0.008852
12.71599 0.16056 9.91180 0.011407 -0.001150 0.016050
15.42355 6.37584 13.67416 0.013405 -0.000298 0.001519
13.58601 0.40372 15.54795 0.000767 0.016787 0.010365
11.78480 7.02143 7.69378 -0.006330 0.002890 0.008814
14.71247 9.43852 13.06332 0.008242 -0.008983 0.003748
11.82568 11.96733 0.26371 -0.021702 -0.007495 0.012987
15.63331 14.31162 5.45406 0.007260 0.002653 0.016959
12.68470 14.67808 1.28296 -0.014581 0.012484 -0.003276
16.44193 14.42564 13.83371 -0.005076 -0.002121 -0.010105
6.82423 4.18353 6.15341 0.006563 0.003086 0.002687
3.48768 2.12566 14.69306 0.007295 0.004113 -0.005182
3.45969 6.41019 15.41845 -0.005834 0.004767 0.003708
4.75469 9.81475 15.72444 0.007165 0.010280 -0.001170
1.43163 15.81965 6.58231 0.011340 -0.002595 0.007048
7.11750 6.84413 3.86110 0.000171 -0.000580 0.007690
7.68525 10.50213 15.86944 -0.005385 -0.002583 0.016270
7.46123 15.86814 1.55098 0.010655 0.010626 0.009125
15.61944 16.76393 8.07371 -0.004921 -0.004013 0.011915
13.09126 4.78376 1.85903 0.016188 -0.009455 -0.003544
15.95456 16.04004 16.82879 -0.010602 -0.010469 -0.003526
13.36408 2.63486 12.77033 -0.000527 0.001963 -0.004039
0.57865 6.59128 4.24111 -0.003379 0.003093 -0.002049
15.22683 9.43674 4.88129 -0.029651 -0.011400 -0.004950
11.09107 13.50242 10.78095 0.025337 0.002810 0.001807
15.27320 13.05892 2.70533 -0.002969 -0.003268 0.005612
12.89567 15.30091 12.30014 -0.010926 -0.007775 0.006489
4.45700 11.96936 6.75068 0.005587 -0.008385 -0.000819
8.16593 8.22722 9.06257 0.000394 0.009593 0.011331
13.30136 17.05710 3.11003 0.012805 0.009093 0.015648
13.76846 3.81175 5.12478 0.008279 -0.002745 0.000269
11.43220 6.93262 15.36208 -0.009797 -0.023544 -0.021551
4.68268 2.63798 5.41753 0.011057 -0.014123 -0.001078
5.79884 4.29005 3.44862 -0.004261 -0.003351 0.001980
0.36802 1.70383 8.04637 -0.000950 -0.003163 0.003081
1.82156 0.52431 10.02811 -0.007472 -0.005907 0.000732
4.78892 3.02733 12.35674 0.007289 -0.002573 0.004360
1.54313 3.14758 9.99171 0.001178 0.024543 0.010986
5.00206 5.62955 13.25749 0.000981 0.006012 0.002398
3.00431 4.81751 11.55229 0.010405 0.003605 0.006318
16.33865 1.43491 16.31354 0.007259 0.013622 0.011990
16.84076 6.30783 0.10088 -0.003750 -0.015652 0.009996
4.35075 8.27995 4.90557 0.002440 0.010030 -0.008990
5.66211 9.70598 2.97735 0.002212 0.006841 0.003726
0.98093 5.35589 6.79712 0.008829 -0.004653 -0.015344
1.89182 5.69385 9.33509 0.003170 -0.006685 -0.004253
4.82022 8.30291 13.59031 -0.002998 -0.014922 -0.004284
0.11731 7.35381 8.19821 0.006173 -0.002908 -0.005949
4.33131 14.67112 5.61979 0.003352 -0.013117 0.013590
1.69978 14.75583 0.95501 -0.004069 -0.001024 0.002242
4.09322 0.14984 5.64829 -0.002351 -0.020341 -0.023234
5.67314 16.07358 3.85175 -0.001496 -0.008320 0.002737
3.06231 15.91774 3.38502 0.000225 0.000294 0.000193
3.13592 14.10457 7.95963 0.003087 -0.002038 -0.000966
0.28227 13.47781 7.69744 -0.014994 -0.011956 -0.008727
1.16995 15.18873 9.47579 -0.011573 -0.005376 -0.009189
4.58641 0.33519 12.77266 0.001443 0.016258 0.006163
5.97833 15.73982 11.31245 -0.007914 -0.002367 0.007304
17.05940 13.20487 16.34793 -0.001738 -0.004275 -0.004895
9.68017 2.91193 5.50495 0.001879 0.006185 0.007214
8.40979 4.31147 3.34321 -0.001695 0.007721 0.002257
8.65248 1.36612 7.49256 0.003541 0.001197 0.002997
5.94786 1.25087 7.42790 0.005027 0.000685 -0.006945
7.25462 0.32358 9.61131 -0.001353 -0.003355 0.002239
10.19988 2.88902 13.23154 0.005593 0.008653 -0.013925
7.23213 2.92121 9.17955 0.003724 0.002394 0.000133
9.19766 5.41000 13.46509 -0.019468 0.025020 0.021573
8.76360 4.12998 11.06106 0.004519 -0.003917 -0.001359
6.29230 1.81082 14.19431 0.012966 -0.006496 -0.001754
6.89362 5.69818 1.34890 -0.005428 0.000220 0.008765
9.87025 8.71799 4.68069 -0.004897 0.004022 -0.000993
7.05658 8.44119 1.17167 0.002584 -0.006272 -0.001967
10.94655 10.36558 2.69542 -0.003969 0.004786 0.003875
8.31371 10.12019 3.09467 0.009999 0.005932 0.005343
8.68513 7.00119 6.58539 0.005974 0.003112 -0.004800
7.89400 5.45873 8.76774 0.006484 0.007327 -0.010824
10.16629 10.07774 13.82912 0.014391 0.003708 -0.005660
10.90357 12.65070 13.72759 -0.006835 0.006924 0.018475
11.37548 10.98523 11.66006 -0.012908 -0.026784 0.009593
8.85043 11.89700 12.25495 0.002815 -0.002229 0.001773
8.87106 6.94664 0.05778 -0.025301 0.002980 0.036492
6.90454 11.21282 1.08644 -0.015282 -0.004286 0.003627
10.32322 14.64141 5.57371 -0.000584 -0.007697 -0.000322
10.20433 0.23238 5.57380 0.001996 0.007299 0.007797
10.73954 16.05662 3.18663 -0.001995 0.006316 0.009529
8.35959 15.95109 4.36798 0.010413 0.015792 0.002160
8.87425 13.39719 7.58814 -0.006877 0.000138 0.001275
6.06231 14.04298 7.74436 0.023191 -0.004383 0.010958
9.83416 15.11878 13.84022 -0.004849 -0.004513 -0.000085
7.87332 14.94584 9.58463 -0.008255 -0.014683 -0.004461
9.36321 0.55058 14.14689 0.002210 0.003758 0.002227
8.46116 16.38954 11.84435 -0.003352 0.005671 0.001778
5.83871 12.67366 15.63620 -0.016681 -0.002513 -0.003150
11.65094 0.21888 0.75690 0.002331 -0.002217 0.026477
13.24274 2.31687 0.49295 0.001667 -0.000717 0.008994
16.62694 4.12252 4.87191 0.006064 0.001323 -0.000022
12.65032 3.07315 10.03726 0.003022 -0.007108 -0.007472
0.22388 5.11007 11.39069 0.014032 0.004190 -0.015504
14.54183 4.76481 11.34438 0.007189 0.002468 0.000830
11.19118 1.82973 15.72790 -0.000400 0.004647 0.005377
14.30769 7.48880 0.97833 -0.094681 0.048079 0.000130
12.48973 9.29064 0.54390 -0.013362 -0.001295 0.002243
16.47640 11.71977 6.02853 0.008647 -0.009590 -0.000872
0.45049 10.56035 3.71571 -0.011293 -0.002788 -0.010806
15.62950 6.17368 6.23549 0.011314 0.050623 0.067766
11.24600 7.82745 6.64831 -0.006978 -0.003503 0.003171
15.32070 11.92604 14.44489 0.010880 -0.000071 -0.003359
16.31125 11.59535 12.01704 0.007904 -0.032390 0.071676
13.69992 12.08087 12.14756 0.006662 -0.001075 0.007724
14.15299 8.38965 15.60092 -0.012446 -0.003549 0.003760
12.22982 6.86581 16.55597 0.005753 -0.002230 0.003849
14.62617 12.97828 7.66101 -0.018520 0.006676 0.022394
11.78092 13.36919 7.50203 0.002055 -0.005027 0.004145
13.00951 12.02238 9.54896 0.013355 -0.012561 0.002340
13.56970 14.64091 9.42616 -0.004017 -0.008005 0.003711
15.93348 17.12600 13.95578 0.004932 0.000449 -0.006819
0.53151 16.23962 11.96242 -0.004836 0.002648 -0.007793
15.20878 16.04353 11.39939 0.007151 -0.005877 0.005169
14.24880 13.55544 16.15648 0.000462 -0.001093 0.002082
11.60226 14.21633 15.70755 0.014276 -0.020305 0.028617
16.94076 4.84544 2.16707 -0.010178 -0.000784 0.001150
1.65111 0.97971 16.06697 0.000230 -0.008762 0.002659
3.96869 10.75176 4.49690 -0.014468 -0.004875 -0.004160
0.24167 8.00315 10.18810 0.005553 -0.002764 0.001444
1.77961 7.63535 17.04421 -0.002582 -0.019497 0.006791
16.13479 8.80956 9.16763 -0.018313 0.022938 0.009687
6.99896 0.82385 16.44510 0.018534 0.008306 -0.007305
5.95003 2.98522 16.45117 0.003549 -0.001754 -0.009964
10.73472 3.45315 3.34337 0.012135 -0.004764 0.009814
8.38873 10.13047 10.58183 0.008432 0.001151 0.010142
7.08929 13.37826 0.42153 -0.001997 0.002848 0.001667
10.84192 16.88878 12.26691 -0.005696 -0.002480 -0.010209
15.39462 4.16814 0.47107 0.001578 0.009607 -0.001460
16.13718 3.84722 13.11377 0.007501 -0.000641 -0.008218
0.63616 9.55217 6.01705 0.001182 -0.009982 -0.008708
13.37609 10.79508 2.37018 0.003254 -0.004542 0.008096
12.17929 7.68879 8.47485 -0.009187 -0.005752 -0.004815
12.61610 6.40283 7.31450 0.009452 -0.013438 -0.000590
13.20602 14.33437 4.11957 0.002019 0.000583 0.006322
0.60182 15.53857 3.10192 0.002651 0.006067 0.000385
13.84545 12.20272 4.91236 0.011578 0.000044 0.007923
0.91825 1.01744 2.45936 -0.005588 0.008173 0.002463
1.88143 3.64657 0.50363 0.000232 -0.021042 -0.001429
3.28198 4.97466 6.01858 -0.006787 0.006127 0.007210
2.81555 3.00919 7.30605 -0.012034 0.002898 0.008195
6.02267 6.11825 10.70569 -0.015639 0.009264 0.003353
16.26835 9.82311 0.90013 -0.003034 0.003326 0.008491
2.44560 8.18270 2.62329 0.015246 -0.016590 0.007674
2.26889 8.30196 6.67354 -0.008420 -0.010375 0.013466
2.95067 11.36101 13.72163 -0.009624 0.017345 0.002135
5.84522 9.63174 11.68177 0.009244 0.007427 -0.008883
0.62993 8.18060 14.59676 -0.004974 -0.007253 0.007911
0.88866 12.59371 2.29820 -0.000627 0.004508 -0.008111
5.93271 14.90112 14.26155 -0.008927 -0.012263 0.007851
2.76038 14.47330 11.90395 0.015877 -0.007279 0.005899
3.13782 11.88985 16.39496 0.009485 0.001206 -0.012219
10.77099 6.12849 3.69945 -0.006614 -0.007403 0.003596
11.33634 5.51900 10.78411 -0.011532 0.007659 -0.002884
8.48064 3.92632 15.09276 -0.019033 0.001755 0.003720
11.23942 11.15171 5.67620 -0.005171 -0.014002 -0.010792
5.89537 8.39422 7.51075 -0.020546 0.002145 -0.006020
6.84311 5.71122 15.49488 0.010091 0.002108 0.005618
6.46857 11.47996 9.25456 0.006127 0.006894 -0.006338
9.43423 11.97018 15.66550 0.000499 0.011363 -0.003025
16.82688 1.13428 5.21524 0.013093 -0.018456 -0.003942
15.22732 1.48841 2.67603 0.015069 -0.016143 0.006383
14.59085 3.38573 8.03430 -0.017803 -0.002641 0.005646
12.35418 1.84188 6.57950 -0.001878 -0.007391 0.003780
12.01707 16.75657 9.30339 -0.006895 0.010513 -0.011209
15.94014 5.87344 14.51911 0.001831 -0.009057 -0.008826
13.37323 0.94219 14.60862 -0.007163 0.005898 0.002946
13.62150 9.24956 13.06623 -0.001604 0.023681 -0.003651
11.62073 11.38963 16.49230 0.008423 0.011872 0.008181
15.19705 15.22723 5.87335 -0.014037 0.004760 -0.006616
12.44771 13.92195 2.05195 0.005880 -0.004387 0.011975
16.73644 13.60276 13.15485 0.007396 -0.007619 -0.000593
2.37867 1.04477 1.51344 0.010940 -0.006736 0.002660
1.06292 3.64800 16.09458 -0.001709 -0.001167 -0.006740
3.54539 5.63269 4.41659 -0.008996 0.010025 -0.003822
3.93850 2.62242 8.58606 -0.005282 -0.002755 0.004798
5.24889 4.95453 9.64917 -0.006387 0.007838 -0.005402
16.59590 8.57574 2.06731 0.010362 0.011484 0.005003
3.29969 9.22422 1.50658 0.008501 -0.010173 -0.006773
3.23469 8.15785 8.12351 -0.015587 -0.009860 0.004465
4.12010 11.92700 12.51947 -0.002940 0.004830 -0.008811
7.20476 9.34554 12.70318 0.005870 0.002599 -0.008809
17.06981 9.64747 15.35957 -0.018420 -0.008021 -0.000450
2.52799 12.22934 1.87385 -0.004134 -0.019011 0.004279
4.36715 15.49048 14.73695 -0.008244 -0.000865 -0.012561
3.63035 14.91174 10.45534 0.009804 -0.005534 -0.000455
3.72940 13.36877 17.06608 -0.000223 -0.007188 0.006256
11.48062 5.54370 5.17952 -0.004794 -0.014450 -0.006109
11.81090 5.77305 12.45636 -0.013260 0.008991 0.005276
8.91720 3.12006 16.63081 -0.010142 -0.007539 -0.010514
9.65216 10.88391 6.32643 0.005876 0.005253 0.004977
5.31172 6.98649 8.32807 0.003415 0.001496 0.007357
7.31498 7.31996 15.09223 -0.000097 -0.005679 -0.008857
6.06482 12.83712 10.27907 0.004542 0.011943 -0.013452
8.32332 12.72252 14.58959 0.002395 0.008780 -0.002315
15.12937 0.69293 5.33705 0.002142 0.005164 -0.008359
16.32083 2.81597 2.37768 0.015412 -0.011550 -0.007796
15.13086 2.50409 9.42905 -0.002284 -0.002559 0.001643
11.60569 3.15145 7.43367 -0.015266 -0.005122 -0.009374
12.11795 0.51539 10.77549 -0.002235 0.013243 -0.006218
14.37672 6.01445 13.76619 -0.014380 0.013094 0.010247
13.26336 16.52538 15.35291 0.017508 -0.002753 -0.002306
15.06299 9.05972 12.08585 0.002644 -0.000630 0.003344
10.84359 12.40863 0.53342 0.009642 0.015579 -0.006568
16.51423 14.59741 4.85933 -0.010014 -0.010199 0.000237
13.75789 14.87871 1.45824 0.009934 -0.014462 -0.002708
0.25132 14.69828 14.29095 -0.001949 -0.015637 0.009273
6.50581 4.21235 7.20117 -0.003401 0.001554 0.000194
7.39509 3.25906 6.01704 0.019132 -0.014876 0.005035
7.50842 5.02137 5.98698 -0.021709 -0.016204 -0.002970
3.58670 3.13793 15.11077 -0.012137 0.002254 0.004765
2.49852 2.03265 14.22264 -0.001237 0.011754 0.003494
3.54169 1.40731 15.52101 0.010659 -0.000498 0.001599
3.36549 7.05821 16.29658 -0.004895 0.001180 -0.008669
2.53292 6.45839 14.82771 0.008634 0.014505 0.000021
3.58211 5.37747 15.78304 0.011744 0.012726 -0.006276
5.19331 8.92435 16.18725 0.015459 -0.007413 0.004137
4.95060 10.67386 16.36758 -0.004707 -0.005610 -0.005651
3.66013 9.64733 15.68236 0.004868 0.011948 0.001343
0.43335 16.21788 6.39514 -0.015849 0.019698 -0.010518
2.11492 16.66019 6.75005 -0.016801 -0.019982 0.003707
1.74355 15.29724 5.66503 0.002141 -0.005487 0.005267
6.25322 7.43976 3.55499 -0.010611 0.014682 0.000790
7.10386 6.75453 4.94935 -0.001639 -0.002415 -0.004687
8.00773 7.42392 3.58095 -0.009929 -0.019807 -0.003675
6.99902 9.70539 16.14854 0.019400 0.020641 -0.001077
7.80368 10.52706 14.77965 0.007115 0.001800 -0.013774
8.66562 10.21704 16.28079 0.021071 -0.016942 0.000361
7.27796 14.81142 1.21118 0.008342 -0.004609 -0.001222
6.77043 16.51682 0.99416 -0.007677 0.007556 0.000865
8.50141 16.13533 1.32243 -0.011166 -0.012024 0.000171
16.23238 15.95608 7.67849 0.013082 -0.015158 -0.002784
15.72828 16.73264 9.16821 0.002016 -0.001506 -0.007833
14.56917 16.53504 7.83866 0.016453 0.017873 -0.000447
12.25669 4.44232 2.49417 -0.013011 0.009764 0.007769
13.65345 5.56654 2.38228 -0.007921 -0.007210 -0.002972
12.66565 5.20866 0.93773 -0.018554 0.018677 -0.010473
17.01463 15.76711 16.79323 0.016656 -0.017397 0.006243
15.34296 15.13787 16.85320 0.013660 0.017802 -0.001766
15.79059 16.54780 0.64464 -0.002417 0.003311 0.007744
14.28806 2.07167 12.57790 0.021094 -0.022303 0.003064
13.46246 3.12617 13.75053 -0.000814 -0.002547 0.001097
12.51047 1.94603 12.82473 0.014498 0.012489 -0.004521
0.95804 7.54012 4.64716 -0.018614 -0.025761 0.001078
1.41134 6.08220 3.73533 0.004782 -0.008446 -0.001157
16.96303 6.86654 3.48785 0.001399 0.003984 0.002690
14.60461 9.94759 4.13130 0.007098 0.005187 0.008626
15.39376 8.40723 4.53562 0.012548 0.014274 0.004979
14.64503 9.37838 5.81425 0.016736 0.013584 -0.011114
11.39758 14.40612 10.25422 -0.011418 0.003180 0.000391
10.43047 12.94444 10.09647 -0.016473 0.007919 -0.013669
10.48265 13.78628 11.64087 -0.018270 0.019004 0.012669
15.73273 13.95739 2.26720 -0.009597 -0.004033 -0.000303
16.07977 12.34955 2.93398 0.012612 -0.010673 -0.002666
14.62929 12.59008 1.95244 0.004352 0.006860 0.002610
13.45431 14.44882 12.71154 0.012933 -0.006553 0.001293
13.07121 16.16038 12.96633 -0.006322 -0.002781 -0.002629
11.83915 15.06289 12.34361 0.020001 0.011188 -0.005895
3.50430 11.66565 6.29908 0.012609 0.019370 0.001415
5.27665 11.61425 6.11381 0.009840 -0.013300 -0.004343
4.53547 11.47052 7.72974 0.008261 -0.003284 -0.005620
9.19663 8.08268 9.41922 -0.007586 -0.010418 -0.001199
8.11599 9.21371 8.57981 -0.012221 -0.009122 0.003783
7.51586 8.24493 9.94863 0.002170 0.006095 -0.003868
13.40202 16.47689 4.03734 0.005136 0.005238 -0.012794
14.27983 17.06002 2.61145 -0.014722 -0.011529 -0.004092
12.98521 0.93749 3.37998 -0.008885 -0.003967 -0.002205
13.69367 3.98571 6.20385 -0.004401 0.005129 0.009835
13.69399 4.79204 4.63512 -0.023876 0.020252 -0.002086
12.91137 3.19997 4.80593 0.001919 0.008933 0.001504
15.84068 6.72707 7.02362 -0.016290 -0.038300 -0.055924
11.02603 6.36219 8.15100 0.009491 0.005141 0.004604
0.69915 9.22554 8.95092 -0.010744 -0.007414 0.001668
16.14903 11.90243 11.11145 -0.013481 0.016210 -0.055567
10.14798 9.20217 13.40922 -0.000339 -0.006634 -0.002251
9.14805 6.45892 16.41400 0.013800 -0.026868 -0.034780
15.05074 6.95825 0.63715 0.077869 -0.052112 -0.028312
10.68990 7.74102 15.43782 -0.012161 0.013326 0.001962
12.06593 7.11539 14.47774 -0.005723 -0.005029 0.000985
10.90899 5.97777 15.20702 0.025182 0.022810 0.013432
-----------------------------------------------------------------------------------
total drift: 0.089884 -0.079854 0.030158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3621781972 eV
energy without entropy= -2279.3858805132 energy(sigma->0) = -2279.37007897
d Force = 0.1040846E-05[ 0.947E-06, 0.113E-05] d Energy =-0.1837194E-05 0.288E-05
d Force = 0.2528445E-01[ 0.253E-01, 0.253E-01] d Ewald = 0.2528443E-01 0.166E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1932907E-02 (-0.1748375E-01)
number of electron 1204.0000367 magnetization
augmentation part 54.0290302 magnetization
free energy = -0.227936411213E+04 energy without entropy= -0.227938778793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3160726E-03 (-0.3980774E-03)
number of electron 1204.0000367 magnetization
augmentation part 54.0292416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8756
0.8756
free energy = -0.227936442820E+04 energy without entropy= -0.227938812075E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3603300E-04 (-0.1227862E-04)
number of electron 1204.0000367 magnetization
augmentation part 54.0292076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
1.0876 1.5733
free energy = -0.227936439217E+04 energy without entropy= -0.227938808492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1308993E-04 (-0.6058626E-05)
number of electron 1204.0000367 magnetization
augmentation part 54.0291360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
2.0620 0.9619 0.9619
free energy = -0.227936437908E+04 energy without entropy= -0.227938807324E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6710616E-06 (-0.1557208E-05)
number of electron 1204.0000367 magnetization
augmentation part 54.0291360 magnetization
free energy = -0.227936437975E+04 energy without entropy= -0.227938807662E+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 -89.4982 2 -89.9762 3 -90.2974 4 -88.6749 5 -89.6444
6 -88.8985 7 -90.0175 8 -89.2647 9 -89.2526 10 -88.8333
11 -89.0635 12 -88.8637 13 -89.4125 14 -88.7340 15 -88.5829
16 -89.8700 17 -89.9069 18 -90.1432 19 -91.0118 20 -89.6060
21 -88.6548 22 -89.4830 23 -89.0072 24 -88.1896 25 -90.1269
26 -89.0545 27 -89.2930 28 -90.0632 29 -89.0979 30 -89.1686
31 -87.6755 32 -89.1422 33 -89.3340 34 -89.1553 35 -90.0135
36 -88.8465 37 -88.5546 38 -89.2845 39 -87.9733 40 -90.6533
41 -91.3748 42 -90.9553 43 -90.1180 44 -88.9924 45 -89.8640
46 -89.1869 47 -90.1149 48 -88.5511 49 -90.5033 50 -89.1528
51 -88.8839 52 -89.3133 53 -88.5528 54 -89.3659 55 -89.4635
56 -89.2828 57 -89.2382 58 -88.9761 59 -89.0370 60 -89.3943
61 -89.4646 62 -89.4759 63 -89.7185 64 -89.7841 65 -88.0724
66 -90.4197 67 -90.2098 68 -89.2952 69 -89.8224 70 -54.0418
71 -54.2514 72 -52.8365 73 -53.4209 74 -52.8562 75 -53.3255
76 -53.0813 77 -53.0720 78 -54.7455 79 -52.7233 80 -52.9711
81 -53.3667 82 -53.2347 83 -52.8996 84 -52.8391 85 -53.0864
86 -53.2016 87 -52.2466 88 -52.4757 89 -53.6607 90 -53.0858
91 -52.8030 92 -53.3802 93 -51.8832 94 -53.3795 95 -54.2113
96 -52.8629 97 -53.4206 98 -53.1005 99 -53.3629 100 -53.2635
101 -54.3895 102 -53.1386 103 -53.0886 104 -53.1444 105 -53.3619
106 -53.3446 107 -52.5705 108 -52.8758 109 -52.7215 110 -52.5302
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.011 -0.014 0.004 0.022 -0.027
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5181.73870 -8311.54353 -4983.53235 719.40925 -1739.38766 949.37725
Hartree 13022.01192 10475.65060 12488.65489 445.30871 -1741.78176 458.77182
E(xc) -4966.78459 -4968.46012 -4965.51961 1.51898 0.60664 1.38670
Local -22793.38412-17162.71693-22379.28197 -1127.81422 3533.94437 -1333.04352
n-local -577.66445 -581.17353 -542.07028 -9.96493 -3.82967 6.72826
augment 254.61870 256.66065 245.89382 0.23377 -2.27134 -5.08379
Kinetic 19036.81838 19120.72518 18898.52820 -30.01995 -37.55071 -105.17896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4859820 -161.2208086 -227.6904148 -1.3283857 9.7298752 -27.0422470
in kB -62.4097576 -51.2084957 -72.3212080 -0.4219346 3.0904961 -8.5894172
external PRESSURE = -61.9798204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.184E+02 0.166E+02 0.274E+02 0.767E-12 -.139E-11 0.252E-11 0.185E+02 -.167E+02 -.274E+02 -.197E-02 0.222E-02 0.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68769 1.48101 17.06753 0.010552 -0.011495 -0.005823
4.51615 1.48510 6.59123 0.001113 0.013936 0.008129
16.88329 4.76571 0.68787 0.020933 -0.012815 0.006992
5.34766 4.13380 5.05463 -0.008147 0.018236 0.006554
1.70439 1.81689 9.00486 0.000306 -0.002611 -0.004507
4.82632 1.80814 13.45768 -0.005051 0.000150 -0.007361
1.65145 4.67086 10.61181 -0.012368 -0.003676 -0.002283
4.63898 4.62773 11.99229 -0.010126 -0.001919 0.001616
0.32311 7.88225 17.00651 0.009390 0.022445 -0.004063
4.36447 7.13941 6.15021 -0.005086 0.003072 0.002615
1.18811 10.23550 2.22996 0.010287 0.001589 0.004074
4.23242 9.49808 3.76076 -0.002066 0.003692 0.019656
1.49842 6.44578 7.93506 -0.033620 -0.002631 -0.001904
4.97284 6.84967 14.42550 0.000440 0.001765 0.001017
5.11017 9.98997 13.85987 -0.006392 0.019263 0.005374
1.41555 13.25548 0.05108 0.001051 -0.009860 -0.000541
4.52739 13.78845 7.05475 -0.018583 0.007366 -0.007083
1.73029 15.88660 2.19556 0.000149 0.005802 0.002789
4.17510 15.99423 4.65165 -0.003064 0.012800 0.003044
1.51047 14.59620 7.97905 0.019796 0.027068 0.000819
4.46392 13.03565 14.78655 0.003985 0.013444 0.010543
1.64836 16.18786 10.72442 0.012702 0.002207 0.003292
4.68667 15.87693 12.37505 0.011123 -0.002924 0.003096
6.91537 2.12146 15.69404 -0.034858 0.000587 0.019187
9.98731 1.62059 6.54206 0.001269 -0.009083 -0.004907
7.07216 5.24981 2.94535 0.024977 -0.002606 -0.000681
9.75815 4.08366 4.28210 -0.003761 -0.025410 -0.019932
7.27473 1.47256 8.43263 0.003767 -0.006900 -0.004750
9.88617 2.06166 14.61874 0.001347 0.011339 -0.000031
7.53385 4.35363 9.99563 -0.004545 0.003994 0.006948
9.81815 4.39690 12.43700 0.002700 -0.015350 -0.001353
7.24073 7.01563 0.32958 0.004797 0.010332 -0.003050
10.00187 7.37291 5.65973 0.004723 -0.000594 -0.002089
7.01110 9.90288 2.01789 -0.010405 0.001646 -0.012448
9.76550 10.19390 3.88732 -0.009226 0.004984 0.005013
7.66831 6.87201 7.90125 -0.018036 -0.006406 0.009968
7.66823 11.19350 11.31973 0.017062 -0.003276 -0.009593
10.30019 11.39830 12.86353 0.005907 -0.001250 0.001419
7.21724 12.20865 16.60729 -0.000179 0.000171 -0.002212
10.27914 13.27192 6.58922 0.010192 0.001359 -0.006094
7.15928 15.98537 3.33431 0.004207 0.001603 -0.007115
10.03281 16.00867 4.69928 0.003655 0.009411 -0.000809
7.50610 13.66178 8.61895 -0.007525 0.012587 -0.005419
10.26328 13.81160 14.77558 0.001879 -0.000844 -0.028828
7.39860 16.15834 10.60513 -0.001805 0.002380 0.001031
9.62803 16.52748 13.01440 -0.006374 -0.024856 -0.001024
12.34322 1.18333 16.72053 0.000139 -0.011297 -0.018897
15.97365 1.35260 7.52931 0.000913 0.009860 0.004803
14.07788 3.28585 1.48876 -0.006734 0.003472 0.017805
15.39375 3.03170 4.65630 0.002185 -0.008891 0.003867
12.92120 1.82938 8.96292 -0.008196 0.006752 0.006773
15.46024 0.18946 15.57657 -0.002242 -0.007439 -0.006403
13.03972 3.89753 11.43410 -0.032450 -0.007344 0.008396
15.91268 5.05545 12.26668 -0.000679 -0.004782 0.022192
13.28489 8.05491 16.96456 0.013433 -0.005189 0.003019
17.01246 5.55889 5.57955 0.003642 0.004386 0.005066
12.16136 10.58612 1.54038 -0.008621 0.005345 -0.017430
16.82328 10.34783 5.16260 0.023037 0.015312 0.016967
15.31588 8.20832 14.39429 -0.002178 0.001934 -0.007444
12.39211 12.17035 11.09720 0.010539 0.017207 0.013670
14.95812 11.30609 12.94217 -0.010584 0.007142 -0.001226
12.66255 13.60333 16.83102 -0.006117 0.019587 -0.015706
16.07098 13.11742 6.80192 -0.007881 -0.001101 -0.018971
11.99411 16.29207 2.01825 0.004573 -0.005343 -0.019724
14.39413 13.45325 4.31173 -0.017304 0.032502 -0.013771
13.21039 13.28937 8.49123 0.020164 -0.005691 -0.021621
15.69734 13.32176 15.27570 -0.008296 0.000975 0.005624
13.68161 15.80442 10.68108 -0.008169 0.014536 -0.002958
16.22655 15.99101 12.73724 -0.011841 -0.008867 0.005196
1.37279 0.57063 1.55361 -0.006862 -0.004985 -0.009234
0.91394 3.41604 0.01630 -0.016323 0.014612 0.001128
4.04950 5.44046 5.37867 0.012365 -0.016876 -0.002190
3.23062 2.15121 7.87325 0.004044 -0.000293 -0.006857
5.83353 5.03490 10.58604 0.012864 -0.002954 -0.005948
17.07415 9.15890 1.25870 -0.009111 -0.009542 -0.006659
2.80766 9.22023 2.49897 -0.015600 0.009075 -0.005216
2.84967 7.57093 7.26899 0.014752 0.011241 -0.011234
17.16597 8.43296 9.18151 0.014676 -0.004937 -0.016473
4.02353 11.57013 13.55804 0.007715 -0.012583 -0.001302
6.47778 10.14167 12.44559 0.008485 -0.008823 0.001196
16.97336 8.54674 15.28079 0.005502 -0.005176 0.012261
1.48285 12.03341 1.55362 -0.002495 0.003243 0.002612
4.85851 14.82111 14.00030 -0.004097 0.006401 0.004206
3.18745 15.34434 11.37065 -0.017444 0.004018 -0.012109
3.08158 12.98936 16.24700 -0.005734 0.001947 -0.005919
10.50243 5.78669 4.72048 0.007683 0.013542 -0.003010
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12.91157 3.20053 4.80602 0.002364 0.005912 0.002283
15.84035 6.72684 7.02323 -0.003253 -0.002718 -0.005302
11.02643 6.36260 8.15126 0.006586 -0.000979 0.004216
0.69878 9.22515 8.95089 -0.008410 -0.003698 0.001523
16.14880 11.90243 11.11111 0.000641 -0.007148 0.012547
10.14798 9.20212 13.40920 -0.000170 -0.004537 -0.000546
9.14835 6.45835 16.41347 -0.000600 -0.002787 0.003741
15.05212 6.95742 0.63698 0.001853 0.002800 0.004097
10.68940 7.74132 15.43774 -0.006019 0.009531 0.002610
12.06573 7.11492 14.47766 -0.004676 0.000833 -0.001406
10.91001 5.97818 15.20747 0.011410 0.009045 0.010412
-----------------------------------------------------------------------------------
total drift: 0.080370 -0.076613 0.037137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3643797522 eV
energy without entropy= -2279.3880766175 energy(sigma->0) = -2279.37227871
d Force = 0.2197509E-02[ 0.143E-02, 0.296E-02] d Energy = 0.2201555E-02-0.405E-05
d Force =-0.5118335E+00[-0.512E+00,-0.512E+00] d Ewald =-0.5118343E+00 0.813E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002202 1 .order -0.002198 -0.002964 -0.001431
(g-gl).g = 0.808E-02 g.g = 0.803E-02 gl.gl = 0.698E-02
g(Force) = 0.803E-02 g(Stress)= 0.000E+00 ortho =-0.784E-04
gamma = 1.15743
trial = 0.37338
opt step = 0.72208 (harmonic = 0.72208) maximal distance =0.00267125
next E = -2279.365044 (d E = -0.00287)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4480358E-03 (-0.1523494E-01)
number of electron 1204.0000371 magnetization
augmentation part 54.0288300 magnetization
free energy = -0.227936482712E+04 energy without entropy= -0.227938849872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2792551E-03 (-0.3483052E-03)
number of electron 1204.0000370 magnetization
augmentation part 54.0290323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
0.8841
free energy = -0.227936510637E+04 energy without entropy= -0.227938879307E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3082068E-04 (-0.1029739E-04)
number of electron 1204.0000370 magnetization
augmentation part 54.0289914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
1.0656 1.6410
free energy = -0.227936507555E+04 energy without entropy= -0.227938876219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1083496E-04 (-0.5622572E-05)
number of electron 1204.0000370 magnetization
augmentation part 54.0289235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
2.0548 0.9560 0.9560
free energy = -0.227936506472E+04 energy without entropy= -0.227938875227E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4967151E-06 (-0.1388001E-05)
number of electron 1204.0000370 magnetization
augmentation part 54.0289235 magnetization
free energy = -0.227936506521E+04 energy without entropy= -0.227938875497E+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 -89.4975 2 -89.9769 3 -90.2970 4 -88.6734 5 -89.6452
6 -88.8991 7 -90.0173 8 -89.2643 9 -89.2527 10 -88.8333
11 -89.0629 12 -88.8631 13 -89.4126 14 -88.7327 15 -88.5846
16 -89.8691 17 -89.9072 18 -90.1423 19 -91.0110 20 -89.6061
21 -88.6545 22 -89.4841 23 -89.0077 24 -88.1906 25 -90.1264
26 -89.0534 27 -89.2947 28 -90.0644 29 -89.1000 30 -89.1703
31 -87.6776 32 -89.1408 33 -89.3347 34 -89.1551 35 -90.0127
36 -88.8466 37 -88.5566 38 -89.2826 39 -87.9743 40 -90.6534
41 -91.3750 42 -90.9548 43 -90.1181 44 -88.9914 45 -89.8657
46 -89.1869 47 -90.1157 48 -88.5517 49 -90.5056 50 -89.1540
51 -88.8837 52 -89.3142 53 -88.5541 54 -89.3664 55 -89.4605
56 -89.2830 57 -89.2375 58 -88.9763 59 -89.0350 60 -89.3963
61 -89.4607 62 -89.4728 63 -89.7192 64 -89.7821 65 -88.0715
66 -90.4193 67 -90.2076 68 -89.2952 69 -89.8224 70 -54.0410
71 -54.2505 72 -52.8370 73 -53.4214 74 -52.8568 75 -53.3256
76 -53.0811 77 -53.0718 78 -54.7462 79 -52.7247 80 -52.9728
81 -53.3647 82 -53.2333 83 -52.9002 84 -52.8405 85 -53.0857
86 -53.2034 87 -52.2488 88 -52.4768 89 -53.6598 90 -53.0856
91 -52.8017 92 -53.3813 93 -51.8822 94 -53.3807 95 -54.2129
96 -52.8639 97 -53.4205 98 -53.1009 99 -53.3618 100 -53.2652
101 -54.3886 102 -53.1358 103 -53.0868 104 -53.1440 105 -53.3600
106 -53.3437 107 -52.5684 108 -52.8761 109 -52.7192 110 -52.5304
111 -53.1320 112 -52.4160 113 -51.5940 114 -54.5327 115 -52.8371
116 -53.7462 117 -53.1744 118 -52.6462 119 -53.3552 120 -52.8789
121 -52.7856 122 -53.1536 123 -52.6479 124 -53.1139 125 -52.6318
126 -53.6027 127 -53.3908 128 -54.0676 129 -75.3073 130 -75.0460
131 -75.3037 132 -75.4292 133 -75.0648 134 -75.3788 135 -74.9166
136 -75.2300 137 -75.7064 138 -76.5224 139 -75.1773 140 -74.9321
141 -75.5645 142 -75.5565 143 -74.6299 144 -75.6695 145 -75.9715
146 -75.6531 147 -75.9787 148 -77.2824 149 -76.0898 150 -75.5385
151 -75.5356 152 -75.3330 153 -75.1245 154 -75.2083 155 -75.5437
156 -75.5418 157 -75.2788 158 -75.6316 159 -75.5735 160 -75.4317
161 -74.3808 162 -75.1642 163 -71.5279 164 -74.4271 165 -74.9872
166 -74.9910 167 -75.3329 168 -74.8352 169 -75.4030 170 -75.0150
171 -75.2522 172 -74.8959 173 -75.2550 174 -74.9182 175 -75.1487
176 -75.1313 177 -74.6713 178 -73.5073 179 -76.0589 180 -76.0016
181 -76.1057 182 -77.2572 183 -75.6464 184 -75.5356 185 -75.1781
186 -75.4024 187 -75.0853 188 -75.3791 189 -74.1831 190 -75.8364
191 -76.5114 192 -75.7246 193 -74.8864 194 -75.5021 195 -75.0336
196 -75.4009 197 -75.4735 198 -75.4155 199 -75.4963 200 -75.3634
201 -75.2706 202 -75.1228 203 -75.4755 204 -75.4078 205 -75.4277
206 -75.3601 207 -75.1745 208 -75.6231 209 -75.5883 210 -75.3860
211 -75.4288 212 -75.5145 213 -75.3729 214 -75.3321 215 -75.5199
216 -75.1602 217 -36.7716 218 -35.8184 219 -35.1466 220 -36.9785
221 -35.7612 222 -37.0730 223 -35.1504 224 -35.0384 225 -35.4499
226 -34.9199 227 -33.9988 228 -35.2862 229 -37.6263 230 -35.2264
231 -35.4247 232 -35.4213 233 -36.6531 234 -36.6453 235 -35.5977
236 -36.0088 237 -35.4172 238 -37.6656 239 -37.9829 240 -36.9192
241 -37.1783 242 -36.7145 243 -37.0877 244 -37.0180 245 -37.0320
246 -36.5767 247 -36.8072 248 -37.2223 249 -37.0879 250 -36.5611
251 -36.8898 252 -36.9103 253 -37.0894 254 -36.1891 255 -36.1413
256 -36.8679 257 -36.9998 258 -36.4556 259 -37.1331 260 -36.0762
261 -37.3464 262 -38.0832 263 -36.8588 264 -37.2450 265 -36.9765
266 -37.1137 267 -37.1553 268 -37.0094 269 -36.8347 270 -37.2147
271 -37.2930 272 -36.9501 273 -37.7363 274 -37.9398 275 -36.9716
276 -37.1814 277 -36.8292 278 -37.2250 279 -36.9563 280 -37.0519
281 -36.5014 282 -36.6184 283 -37.2341 284 -37.0760 285 -36.7410
286 -36.8157 287 -36.8198 288 -37.1182 289 -36.1622 290 -36.6170
291 -36.8759 292 -36.9985 293 -36.3570 294 -37.0663 295 -36.1035
296 -37.4025 297 -38.2369 298 -36.9036 299 -37.1121 300 -36.9205
301 -37.1200 302 -37.2666 303 -37.0165 304 -36.9997 305 -37.1692
306 -37.4053 307 -37.1614 308 -36.5696 309 -36.5519 310 -36.6635
311 -36.7732 312 -36.7164 313 -36.7974 314 -36.5921 315 -36.6083
316 -36.6517 317 -36.3230 318 -36.1881 319 -36.5053 320 -37.0571
321 -36.9578 322 -37.1378 323 -36.3419 324 -36.4447 325 -36.4108
326 -35.5468 327 -35.5344 328 -35.5253 329 -37.6971 330 -38.0726
331 -38.0319 332 -36.8623 333 -36.7142 334 -36.8328 335 -37.5749
336 -37.4433 337 -37.1904 338 -37.1314 339 -37.1259 340 -37.2949
341 -36.4939 342 -36.5777 343 -36.4473 344 -37.1576 345 -37.2143
346 -37.2449 347 -36.6606 348 -36.6815 349 -36.6354 350 -36.6886
351 -36.5990 352 -36.5427 353 -36.9989 354 -36.9469 355 -36.9154
356 -36.5349 357 -36.6295 358 -36.4883 359 -36.8417 360 -36.8621
361 -37.0005 362 -36.4357 363 -36.5254 364 -36.5052 365 -37.3945
366 -37.5983 367 -37.5293 368 -37.1434 369 -37.2109 370 -37.3236
371 -39.2144 372 -36.7009 373 -37.0016 374 -39.7306 375 -39.5628
376 -38.9318 377 -39.7167 378 -36.3381 379 -36.4950 380 -36.2043
E-fermi : 0.7975 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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148 -10.6321 2.00000
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150 -10.3844 2.00000
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168 -9.1613 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5181.60799 -8310.97922 -4983.74937 716.63300 -1739.76831 949.52190
Hartree 13021.99891 10476.12945 12488.70402 444.94445 -1741.93389 458.72265
E(xc) -4966.78071 -4968.45745 -4965.51762 1.50697 0.60770 1.38622
Local -22793.49341-17163.77548-22379.16893 -1125.18256 3534.44037 -1333.09469
n-local -577.61809 -581.15461 -542.04790 -10.12391 -3.85100 6.72762
augment 254.61599 256.65948 245.89487 0.25140 -2.27075 -5.08503
Kinetic 19036.75023 19120.75487 18898.50958 -28.84464 -37.55305 -105.16987
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.4981931 -161.1860777 -227.7384651 -0.8152981 9.6710745 -26.9911961
in kB -62.4136361 -51.1974642 -72.3364702 -0.2589628 3.0718192 -8.5732019
external PRESSURE = -61.9825235 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
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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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-----------------------------------------------------------------------------------------------
-.182E+02 0.165E+02 0.273E+02 0.174E-11 0.124E-11 0.520E-12 0.182E+02 -.165E+02 -.273E+02 -.169E-02 0.257E-02 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68771 1.48084 17.06715 0.011506 -0.010680 0.000990
4.51657 1.48526 6.59118 -0.006497 0.013532 0.004698
16.88279 4.76596 0.68788 0.029404 -0.019577 0.012580
5.34773 4.13397 5.05453 -0.003879 0.013192 0.007308
1.70434 1.81683 9.00482 0.000711 0.002026 -0.001917
4.82651 1.80801 13.45767 -0.003611 0.004724 -0.006420
1.65127 4.67092 10.61177 -0.006318 0.001724 0.000913
4.63909 4.62755 11.99212 -0.013052 0.004195 0.007304
0.32318 7.88200 17.00667 0.010707 0.034434 -0.008309
4.36445 7.13933 6.15035 -0.004580 0.005804 -0.000708
1.18788 10.23551 2.22990 0.013775 0.002328 0.004265
4.23230 9.49806 3.76094 0.001021 0.006947 0.019422
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8.32347 12.72344 14.58915 0.003480 0.000020 0.007411
15.12989 0.69383 5.33641 0.009531 0.011681 -0.001424
16.32121 2.81466 2.37731 0.001882 -0.006210 -0.002334
15.13077 2.50383 9.42930 -0.004478 -0.001622 -0.006164
11.60414 3.15148 7.43291 -0.006112 -0.003161 -0.009853
12.11762 0.51661 10.77511 -0.002984 0.009946 0.000973
14.37620 6.01593 13.76693 -0.001009 0.011409 0.008983
13.26501 16.52528 15.35268 0.016160 0.013020 0.002387
15.06328 9.05947 12.08601 0.002963 -0.000260 -0.000749
10.84355 12.41036 0.53315 -0.000505 0.013527 -0.004134
16.51366 14.59636 4.85931 -0.010372 -0.002480 0.001068
13.75806 14.87722 1.45800 0.001800 -0.006985 -0.006372
0.25086 14.69674 14.29163 -0.004678 -0.010196 0.004255
6.50570 4.21281 7.20115 -0.004347 -0.005876 0.001607
7.39645 3.25852 6.01743 0.013247 -0.016430 0.005924
7.50680 5.02037 5.98678 -0.007337 -0.003940 -0.005840
3.58538 3.13799 15.11108 -0.002188 0.002796 0.004430
2.49846 2.03397 14.22306 0.002973 0.002296 0.002330
3.54270 1.40746 15.52094 0.006377 -0.000473 -0.000301
3.36480 7.05850 16.29620 0.000884 0.004774 -0.003146
2.53336 6.45982 14.82764 0.003425 0.007302 -0.004275
3.58323 5.37809 15.78276 0.006773 0.009977 -0.006616
5.19459 8.92413 16.18735 0.008346 -0.003289 0.002342
4.94990 10.67368 16.36731 0.006471 0.001141 -0.000037
3.66046 9.64875 15.68259 0.011085 0.001172 -0.000973
0.43280 16.21954 6.39458 -0.001965 0.003226 -0.008687
2.11392 16.65906 6.75036 -0.007310 -0.010300 0.004626
1.74409 15.29681 5.66551 -0.004107 -0.006688 0.002317
6.25284 7.44078 3.55517 -0.011377 0.009335 0.000166
7.10397 6.75441 4.94914 -0.005654 -0.003985 0.005058
8.00709 7.42230 3.58071 -0.006618 -0.011667 -0.004165
7.00039 9.70678 16.14859 0.002446 0.002005 0.004628
7.80392 10.52700 14.77928 0.009268 0.005423 0.003486
8.66664 10.21550 16.28071 0.018494 -0.006266 -0.001865
7.27909 14.81142 1.21122 -0.000673 0.003271 0.001315
6.76994 16.51740 0.99445 -0.005506 0.004849 -0.001426
8.50121 16.13422 1.32228 -0.006467 -0.001334 0.000291
16.23316 15.95530 7.67853 0.007911 -0.012225 -0.001432
15.72832 16.73251 9.16799 0.005807 -0.002837 0.003263
14.56994 16.53662 7.83865 0.009560 0.008400 -0.003961
12.25627 4.44357 2.49456 -0.004068 0.005893 -0.003175
13.65272 5.56606 2.38230 -0.002725 -0.007163 -0.006914
12.66445 5.20997 0.93763 -0.010868 0.009839 -0.005848
17.01516 15.76552 16.79364 0.009502 -0.005822 0.007428
15.34378 15.13874 16.85314 0.001877 0.003480 -0.002218
15.79013 16.54787 0.64495 0.004626 0.001398 0.001298
14.28907 2.07006 12.57816 0.016843 -0.012015 0.003967
13.46196 3.12586 13.75046 0.008787 -0.000969 0.000734
12.51144 1.94702 12.82456 0.010972 0.004967 -0.007059
0.95659 7.53883 4.64742 -0.009120 -0.019642 0.004677
1.41178 6.08154 3.73538 0.000126 -0.006808 -0.002739
16.96296 6.86732 3.48801 -0.000996 -0.004434 -0.003473
14.60472 9.94829 4.13178 -0.001133 0.010073 -0.006867
15.39496 8.40789 4.53593 0.006773 -0.000222 -0.001586
14.64593 9.37952 5.81389 0.004624 0.007038 0.003024
11.39653 14.40624 10.25417 -0.002753 0.008873 0.000444
10.43018 12.94583 10.09602 -0.010739 0.006817 -0.002938
10.48164 13.78778 11.64109 -0.003949 0.007487 0.001118
15.73167 13.95697 2.26698 -0.003192 -0.006551 0.005573
16.08046 12.34895 2.93364 0.013622 -0.012143 0.002093
14.62967 12.59088 1.95242 0.001826 -0.000595 0.007758
13.45543 14.44837 12.71152 0.008467 -0.007372 0.003874
13.07027 16.16021 12.96630 0.002920 -0.005545 -0.005916
11.84016 15.06408 12.34315 -0.001862 -0.005085 -0.003662
3.50509 11.66735 6.29913 0.007516 0.009371 -0.002044
5.27731 11.61310 6.11360 0.010684 -0.008538 -0.005985
4.53616 11.47011 7.72943 0.007192 -0.003982 -0.002355
9.19624 8.08156 9.41923 -0.000449 -0.003606 0.000943
8.11470 9.21342 8.58005 -0.004067 -0.004883 -0.000981
7.51585 8.24573 9.94865 -0.001545 0.000286 0.002501
13.40276 16.47700 4.03680 0.000912 0.000959 -0.000842
14.27904 17.05878 2.61106 -0.005914 -0.000937 -0.008378
12.98422 0.93746 3.37990 -0.003651 0.005664 0.000525
13.69324 3.98594 6.20414 -0.001019 0.006730 0.008310
13.69178 4.79284 4.63523 -0.010729 0.014966 0.002157
12.91176 3.20105 4.80611 0.002788 0.003096 0.002991
15.84004 6.72662 7.02286 0.008950 0.030815 0.042322
11.02680 6.36299 8.15150 0.003880 -0.006736 0.003916
0.69844 9.22478 8.95087 -0.006182 -0.000170 0.001329
16.14859 11.90243 11.11079 0.013714 -0.028807 0.075412
10.14798 9.20208 13.40918 0.000070 -0.002698 0.001041
9.14862 6.45782 16.41296 -0.013676 0.019401 0.039226
15.05341 6.95664 0.63683 -0.067965 0.053062 0.033626
10.68894 7.74161 15.43766 -0.000312 0.005985 0.003198
12.06555 7.11448 14.47758 -0.003683 0.006296 -0.003684
10.91096 5.97857 15.20789 -0.001516 -0.003907 0.007605
-----------------------------------------------------------------------------------
total drift: 0.066696 -0.071163 0.045139
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3650652130 eV
energy without entropy= -2279.3887549677 energy(sigma->0) = -2279.37296180
d Force = 0.6760315E-03[ 0.154E-04, 0.134E-02] d Energy = 0.6854609E-03-0.943E-05
d Force =-0.4780317E+00[-0.478E+00,-0.478E+00] d Ewald =-0.4780307E+00-0.967E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1159661E-02 (-0.2147646E-01)
number of electron 1204.0000373 magnetization
augmentation part 54.0301574 magnetization
free energy = -0.227936622438E+04 energy without entropy= -0.227938991843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4453852E-03 (-0.5655476E-03)
number of electron 1204.0000373 magnetization
augmentation part 54.0299626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
0.8824
free energy = -0.227936666976E+04 energy without entropy= -0.227939036604E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5597324E-04 (-0.1842067E-04)
number of electron 1204.0000373 magnetization
augmentation part 54.0296935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
1.0979 1.5492
free energy = -0.227936661379E+04 energy without entropy= -0.227939030727E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2138724E-04 (-0.1043097E-04)
number of electron 1204.0000373 magnetization
augmentation part 54.0299334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
2.0018 0.9301 0.9301
free energy = -0.227936659240E+04 energy without entropy= -0.227939028601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1150576E-05 (-0.2223662E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0299334 magnetization
free energy = -0.227936659125E+04 energy without entropy= -0.227939028482E+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 -89.4971 2 -89.9770 3 -90.2903 4 -88.6720 5 -89.6465
6 -88.8981 7 -90.0155 8 -89.2639 9 -89.2508 10 -88.8344
11 -89.0620 12 -88.8629 13 -89.4140 14 -88.7312 15 -88.5849
16 -89.8700 17 -89.9085 18 -90.1422 19 -91.0111 20 -89.6075
21 -88.6559 22 -89.4831 23 -89.0108 24 -88.1917 25 -90.1267
26 -89.0532 27 -89.2946 28 -90.0642 29 -89.1001 30 -89.1697
31 -87.6777 32 -89.1437 33 -89.3308 34 -89.1570 35 -90.0097
36 -88.8455 37 -88.5545 38 -89.2848 39 -87.9756 40 -90.6526
41 -91.3751 42 -90.9554 43 -90.1132 44 -88.9934 45 -89.8660
46 -89.1901 47 -90.1187 48 -88.5521 49 -90.5036 50 -89.1531
51 -88.8853 52 -89.3168 53 -88.5554 54 -89.3660 55 -89.4621
56 -89.2812 57 -89.2350 58 -88.9756 59 -89.0371 60 -89.3979
61 -89.4649 62 -89.4740 63 -89.7188 64 -89.7825 65 -88.0721
66 -90.4174 67 -90.2085 68 -89.2956 69 -89.8219 70 -54.0414
71 -54.2472 72 -52.8377 73 -53.4226 74 -52.8567 75 -53.3237
76 -53.0811 77 -53.0718 78 -54.7486 79 -52.7257 80 -52.9713
81 -53.3646 82 -53.2334 83 -52.9027 84 -52.8421 85 -53.0871
86 -53.2004 87 -52.2501 88 -52.4763 89 -53.6577 90 -53.0855
91 -52.8021 92 -53.3783 93 -51.8821 94 -53.3811 95 -54.2118
96 -52.8644 97 -53.4209 98 -53.1025 99 -53.3621 100 -53.2691
101 -54.3871 102 -53.1385 103 -53.0856 104 -53.1449 105 -53.3623
106 -53.3444 107 -52.5668 108 -52.8765 109 -52.7176 110 -52.5313
111 -53.1337 112 -52.4150 113 -51.5948 114 -54.5335 115 -52.8369
116 -53.7442 117 -53.1767 118 -52.6485 119 -53.3525 120 -52.8759
121 -52.7880 122 -53.1538 123 -52.6491 124 -53.1144 125 -52.6303
126 -53.6020 127 -53.3906 128 -54.0690 129 -75.3054 130 -75.0425
131 -75.3046 132 -75.4293 133 -75.0648 134 -75.3780 135 -74.9155
136 -75.2289 137 -75.7051 138 -76.5130 139 -75.1788 140 -74.9324
141 -75.5667 142 -75.5551 143 -74.6270 144 -75.6756 145 -75.9729
146 -75.6525 147 -75.9783 148 -77.2815 149 -76.0904 150 -75.5430
151 -75.5306 152 -75.3330 153 -75.1256 154 -75.2105 155 -75.5443
156 -75.5418 157 -75.2824 158 -75.6320 159 -75.5734 160 -75.4322
161 -74.3826 162 -75.1619 163 -71.5290 164 -74.4261 165 -74.9862
166 -74.9910 167 -75.3293 168 -74.8396 169 -75.3987 170 -75.0136
171 -75.2475 172 -74.8948 173 -75.2560 174 -74.9236 175 -75.1486
176 -75.1318 177 -74.6719 178 -73.5093 179 -76.0589 180 -76.0038
181 -76.1054 182 -77.2571 183 -75.6423 184 -75.5334 185 -75.1844
186 -75.4010 187 -75.0842 188 -75.3813 189 -74.1852 190 -75.8385
191 -76.5093 192 -75.7214 193 -74.8899 194 -75.5003 195 -75.0297
196 -75.4030 197 -75.4713 198 -75.4154 199 -75.4972 200 -75.3624
201 -75.2718 202 -75.1196 203 -75.4786 204 -75.4056 205 -75.4326
206 -75.3602 207 -75.1742 208 -75.6248 209 -75.5878 210 -75.3823
211 -75.4267 212 -75.5166 213 -75.3697 214 -75.3313 215 -75.5223
216 -75.1635 217 -36.7682 218 -35.8214 219 -35.1494 220 -36.9760
221 -35.7618 222 -37.0690 223 -35.1539 224 -35.0479 225 -35.4542
226 -34.9220 227 -33.9996 228 -35.2865 229 -37.6190 230 -35.2302
231 -35.4282 232 -35.4157 233 -36.6547 234 -36.6398 235 -35.6059
236 -36.0087 237 -35.4125 238 -37.6627 239 -37.9811 240 -36.9213
241 -37.1773 242 -36.7137 243 -37.0846 244 -37.0163 245 -37.0317
246 -36.5770 247 -36.8073 248 -37.2221 249 -37.0877 250 -36.5660
251 -36.8916 252 -36.9107 253 -37.0898 254 -36.1894 255 -36.1404
256 -36.8649 257 -36.9990 258 -36.4543 259 -37.1335 260 -36.0751
261 -37.3433 262 -38.0800 263 -36.8597 264 -37.2458 265 -36.9785
266 -37.1122 267 -37.1585 268 -37.0124 269 -36.8372 270 -37.2142
271 -37.2935 272 -36.9479 273 -37.7367 274 -37.9376 275 -36.9701
276 -37.1840 277 -36.8268 278 -37.2264 279 -36.9535 280 -37.0531
281 -36.5008 282 -36.6162 283 -37.2357 284 -37.0784 285 -36.7444
286 -36.8154 287 -36.8210 288 -37.1151 289 -36.1645 290 -36.6178
291 -36.8764 292 -36.9985 293 -36.3587 294 -37.0635 295 -36.1052
296 -37.4050 297 -38.2338 298 -36.9046 299 -37.1131 300 -36.9210
301 -37.1204 302 -37.2732 303 -37.0170 304 -36.9994 305 -37.1730
306 -37.4055 307 -37.1626 308 -36.5685 309 -36.5454 310 -36.6660
311 -36.7739 312 -36.7171 313 -36.7971 314 -36.5926 315 -36.6081
316 -36.6515 317 -36.3205 318 -36.1904 319 -36.5074 320 -37.0560
321 -36.9648 322 -37.1391 323 -36.3372 324 -36.4443 325 -36.4141
326 -35.5503 327 -35.5334 328 -35.5222 329 -37.6979 330 -38.0708
331 -38.0361 332 -36.8578 333 -36.7148 334 -36.8355 335 -37.5736
336 -37.4441 337 -37.1852 338 -37.1293 339 -37.1319 340 -37.2945
341 -36.4906 342 -36.5796 343 -36.4534 344 -37.1610 345 -37.2098
346 -37.2428 347 -36.6570 348 -36.6795 349 -36.6358 350 -36.6890
351 -36.5970 352 -36.5413 353 -37.0012 354 -36.9407 355 -36.9172
356 -36.5341 357 -36.6333 358 -36.4921 359 -36.8445 360 -36.8599
361 -37.0008 362 -36.4347 363 -36.5254 364 -36.5059 365 -37.3965
366 -37.5994 367 -37.5280 368 -37.1410 369 -37.2071 370 -37.3247
371 -39.2057 372 -36.7043 373 -37.0055 374 -39.7565 375 -39.5650
376 -38.9494 377 -39.7429 378 -36.3353 379 -36.4991 380 -36.2107
E-fermi : 0.7962 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6496 2.00000
2 -21.2129 2.00000
3 -20.6566 2.00000
4 -20.5265 2.00000
5 -20.5074 2.00000
6 -20.4029 2.00000
7 -20.3388 2.00000
8 -20.2681 2.00000
9 -20.2455 2.00000
10 -20.2147 2.00000
11 -20.1901 2.00000
12 -20.1608 2.00000
13 -20.1455 2.00000
14 -20.1034 2.00000
15 -20.1010 2.00000
16 -20.0762 2.00000
17 -20.0213 2.00000
18 -19.9230 2.00000
19 -19.8762 2.00000
20 -19.8334 2.00000
21 -19.8039 2.00000
22 -19.7761 2.00000
23 -19.7384 2.00000
24 -19.7214 2.00000
25 -19.6971 2.00000
26 -19.6741 2.00000
27 -19.6643 2.00000
28 -19.6377 2.00000
29 -19.6223 2.00000
30 -19.6149 2.00000
31 -19.5868 2.00000
32 -19.5652 2.00000
33 -19.5155 2.00000
34 -19.4842 2.00000
35 -19.4678 2.00000
36 -19.4480 2.00000
37 -19.4216 2.00000
38 -19.4018 2.00000
39 -19.3532 2.00000
40 -19.3304 2.00000
41 -19.3095 2.00000
42 -19.3025 2.00000
43 -19.2842 2.00000
44 -19.2768 2.00000
45 -19.2337 2.00000
46 -19.2297 2.00000
47 -19.1954 2.00000
48 -19.1886 2.00000
49 -19.1808 2.00000
50 -19.1461 2.00000
51 -19.1386 2.00000
52 -19.1267 2.00000
53 -19.1090 2.00000
54 -19.0866 2.00000
55 -19.0684 2.00000
56 -19.0491 2.00000
57 -19.0328 2.00000
58 -19.0238 2.00000
59 -19.0068 2.00000
60 -18.9832 2.00000
61 -18.9672 2.00000
62 -18.9492 2.00000
63 -18.9478 2.00000
64 -18.9351 2.00000
65 -18.9070 2.00000
66 -18.8655 2.00000
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68 -18.8567 2.00000
69 -18.8531 2.00000
70 -18.7931 2.00000
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73 -18.7690 2.00000
74 -18.7300 2.00000
75 -18.6990 2.00000
76 -18.6627 2.00000
77 -18.6443 2.00000
78 -18.6266 2.00000
79 -18.6149 2.00000
80 -18.5789 2.00000
81 -18.4843 2.00000
82 -18.3594 2.00000
83 -18.3371 2.00000
84 -18.2952 2.00000
85 -18.0627 2.00000
86 -17.9658 2.00000
87 -17.1620 2.00000
88 -15.1411 2.00000
89 -13.6260 2.00000
90 -13.5559 2.00000
91 -13.2332 2.00000
92 -13.0488 2.00000
93 -12.9581 2.00000
94 -12.8472 2.00000
95 -12.7769 2.00000
96 -12.7426 2.00000
97 -12.7345 2.00000
98 -12.6753 2.00000
99 -12.6245 2.00000
100 -12.5639 2.00000
101 -12.5282 2.00000
102 -12.4884 2.00000
103 -12.4661 2.00000
104 -12.4247 2.00000
105 -12.4038 2.00000
106 -12.3757 2.00000
107 -12.3438 2.00000
108 -12.3144 2.00000
109 -12.2895 2.00000
110 -12.2739 2.00000
111 -12.2311 2.00000
112 -12.2233 2.00000
113 -12.1982 2.00000
114 -12.1447 2.00000
115 -12.1401 2.00000
116 -12.1082 2.00000
117 -12.1033 2.00000
118 -12.0654 2.00000
119 -12.0492 2.00000
120 -11.9958 2.00000
121 -11.9817 2.00000
122 -11.9475 2.00000
123 -11.9191 2.00000
124 -11.9124 2.00000
125 -11.8900 2.00000
126 -11.8705 2.00000
127 -11.8455 2.00000
128 -11.8324 2.00000
129 -11.8274 2.00000
130 -11.7790 2.00000
131 -11.7575 2.00000
132 -11.7301 2.00000
133 -11.7193 2.00000
134 -11.6795 2.00000
135 -11.6192 2.00000
136 -11.6029 2.00000
137 -11.5954 2.00000
138 -11.5791 2.00000
139 -11.5229 2.00000
140 -11.5153 2.00000
141 -11.4571 2.00000
142 -11.4123 2.00000
143 -11.3946 2.00000
144 -11.3202 2.00000
145 -11.1657 2.00000
146 -11.0518 2.00000
147 -11.0496 2.00000
148 -10.6323 2.00000
149 -10.4852 2.00000
150 -10.3844 2.00000
151 -10.1438 2.00000
152 -10.0951 2.00000
153 -10.0608 2.00000
154 -9.8798 2.00000
155 -9.8317 2.00000
156 -9.8134 2.00000
157 -9.7743 2.00000
158 -9.6491 2.00000
159 -9.5946 2.00000
160 -9.4844 2.00000
161 -9.4740 2.00000
162 -9.3994 2.00000
163 -9.3771 2.00000
164 -9.3338 2.00000
165 -9.3049 2.00000
166 -9.1966 2.00000
167 -9.1820 2.00000
168 -9.1609 2.00000
169 -9.0751 2.00000
170 -8.9858 2.00000
171 -8.9677 2.00000
172 -8.9205 2.00000
173 -8.8798 2.00000
174 -8.8340 2.00000
175 -8.8007 2.00000
176 -8.7298 2.00000
177 -8.6928 2.00000
178 -8.6470 2.00000
179 -8.5851 2.00000
180 -8.4473 2.00000
181 -8.3999 2.00000
182 -8.3263 2.00000
183 -8.2746 2.00000
184 -8.2169 2.00000
185 -8.1853 2.00000
186 -8.1664 2.00000
187 -8.0945 2.00000
188 -8.0800 2.00000
189 -8.0292 2.00000
190 -7.9779 2.00000
191 -7.9587 2.00000
192 -7.9124 2.00000
193 -7.8394 2.00000
194 -7.7801 2.00000
195 -7.7378 2.00000
196 -7.6988 2.00000
197 -7.6618 2.00000
198 -7.6284 2.00000
199 -7.5899 2.00000
200 -7.5679 2.00000
201 -7.5377 2.00000
202 -7.5129 2.00000
203 -7.4785 2.00000
204 -7.4323 2.00000
205 -7.4067 2.00000
206 -7.3334 2.00000
207 -7.3322 2.00000
208 -7.2863 2.00000
209 -7.2617 2.00000
210 -7.2422 2.00000
211 -7.2024 2.00000
212 -7.1813 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5182.71924 -8310.26253 -4983.29913 711.06247 -1739.90033 949.37190
Hartree 13021.52137 10476.65681 12488.59140 444.19455 -1742.04556 458.55552
E(xc) -4966.79125 -4968.47108 -4965.53394 1.50142 0.60703 1.38544
Local -22791.92687-17164.99515-22379.35614 -1119.51864 3534.70281 -1332.80359
n-local -577.73751 -581.16727 -542.06374 -10.55019 -3.86010 6.75570
augment 254.62566 256.66313 245.89484 0.29268 -2.26916 -5.08495
Kinetic 19036.85419 19120.83480 18898.54069 -27.30515 -37.53801 -105.15803
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5367749 -161.1044158 -227.5891370 -0.3228529 9.6966865 -26.9779999
in kB -62.4258908 -51.1715260 -72.2890392 -0.1025476 3.0799543 -8.5690104
external PRESSURE = -61.9621520 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.427E+02 0.300E+02 0.159E+02 -.475E+02 -.316E+02 -.182E+02 0.476E+01 0.156E+01 0.228E+01 -.172E-03 -.372E-04 -.123E-03
-.347E+02 0.280E+02 0.279E+02 0.388E+02 -.298E+02 -.311E+02 -.406E+01 0.183E+01 0.322E+01 -.445E-03 -.109E-04 -.101E-03
0.585E+01 0.473E+02 -.482E+02 -.550E+01 -.498E+02 0.529E+02 -.343E+00 0.248E+01 -.472E+01 -.312E-03 0.273E-04 -.174E-03
-.533E+02 -.852E+01 -.299E+02 0.584E+02 0.783E+01 0.317E+02 -.506E+01 0.686E+00 -.179E+01 0.183E-05 -.107E-03 0.375E-03
0.367E+01 -.534E+02 0.142E+02 -.387E+01 0.582E+02 -.165E+02 0.195E+00 -.485E+01 0.232E+01 -.186E-03 -.632E-04 0.238E-03
0.299E+02 -.138E+02 -.449E+02 -.330E+02 0.139E+02 0.494E+02 0.313E+01 -.124E+00 -.441E+01 0.578E-06 -.787E-04 0.855E-04
-.160E+02 0.202E+02 -.435E+02 0.166E+02 -.231E+02 0.482E+02 -.518E+00 0.290E+01 -.460E+01 -.684E-04 -.138E-03 -.891E-04
-.527E+02 0.297E+01 0.962E+01 0.575E+02 -.303E+01 -.121E+02 -.479E+01 0.708E-01 0.242E+01 -.230E-03 -.449E-03 0.692E-06
0.877E+01 -.455E+02 -.188E+02 -.102E+02 0.505E+02 0.201E+02 0.138E+01 -.500E+01 -.136E+01 -.218E-03 -.420E-03 0.473E-04
0.106E+02 -.222E+02 -.429E+02 -.110E+02 0.232E+02 0.484E+02 0.388E+00 -.937E+00 -.541E+01 -.214E-04 -.189E-03 0.498E-03
0.991E+01 -.533E+02 0.197E+02 -.103E+02 0.582E+02 -.220E+02 0.406E+00 -.490E+01 0.232E+01 -.971E-04 -.163E-03 0.284E-03
0.342E+02 0.185E+02 0.168E+02 -.385E+02 -.215E+02 -.183E+02 0.424E+01 0.293E+01 0.151E+01 -.402E-03 -.405E-03 0.152E-03
0.231E+02 -.577E+02 -.647E+02 -.216E+02 0.622E+02 0.711E+02 -.150E+01 -.448E+01 -.638E+01 0.561E-03 0.613E-04 0.571E-03
0.807E+01 0.237E+02 -.407E+02 -.119E+02 -.270E+02 0.431E+02 0.378E+01 0.333E+01 -.239E+01 0.208E-03 -.321E-03 0.398E-03
-.339E+02 -.596E+02 -.103E+02 0.373E+02 0.639E+02 0.917E+01 -.343E+01 -.428E+01 0.114E+01 0.110E-03 -.274E-03 -.295E-03
-.223E+02 -.256E+01 0.910E+02 0.211E+02 0.523E+01 -.988E+02 0.117E+01 -.266E+01 0.779E+01 -.198E-03 0.604E-04 -.637E-04
0.261E+01 0.102E+03 0.407E+02 -.280E+01 -.110E+03 -.441E+02 0.189E+00 0.760E+01 0.334E+01 0.620E-04 -.126E-03 0.567E-04
-.292E+02 0.482E+02 0.640E+02 0.318E+02 -.523E+02 -.707E+02 -.259E+01 0.407E+01 0.673E+01 -.439E-04 -.158E-03 -.310E-03
-.575E+02 0.476E+02 0.106E+02 0.637E+02 -.520E+02 -.132E+02 -.625E+01 0.439E+01 0.260E+01 -.285E-03 0.332E-03 -.198E-03
0.371E+02 -.316E+02 0.122E+02 -.410E+02 0.358E+02 -.118E+02 0.388E+01 -.414E+01 -.377E+00 -.226E-03 -.730E-04 -.253E-03
-.207E+02 -.279E+01 0.601E+02 0.238E+02 0.369E+01 -.646E+02 -.310E+01 -.887E+00 0.448E+01 -.137E-03 -.149E-03 -.306E-03
0.187E+02 0.430E+02 0.102E+02 -.216E+02 -.480E+02 -.112E+02 0.282E+01 0.498E+01 0.103E+01 -.229E-03 -.220E-03 -.379E-03
-----------------------------------------------------------------------------------------------
-.185E+02 0.165E+02 0.270E+02 0.309E-12 0.675E-12 0.148E-11 0.186E+02 -.166E+02 -.270E+02 -.185E-01 0.972E-02 0.934E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68798 1.48045 17.06680 0.003176 0.000358 0.007454
4.51683 1.48570 6.59124 -0.007329 0.000728 -0.000922
16.88294 4.76577 0.68816 0.020132 -0.012902 0.011529
5.34771 4.13442 5.05458 0.004541 -0.005826 0.002419
1.70431 1.81681 9.00473 0.002814 0.003425 0.005088
4.82663 1.80799 13.45751 0.001878 0.008603 0.003903
1.65097 4.67103 10.61175 0.004241 0.003378 0.001168
4.63892 4.62747 11.99212 -0.006412 0.002592 0.003241
0.32347 7.88249 17.00665 -0.000015 0.015490 0.001038
4.36433 7.13938 6.15048 -0.000190 0.002770 -0.005421
1.18796 10.23557 2.22993 0.004307 -0.000915 -0.000419
4.23220 9.49818 3.76152 -0.000486 0.007806 0.002381
1.49772 6.44560 7.93454 -0.006210 -0.006421 0.002868
4.97298 6.84982 14.42508 -0.003703 -0.001567 0.005671
5.11029 9.99043 13.85998 -0.002630 0.003808 -0.001696
1.41535 13.25535 0.05120 -0.000284 -0.013876 -0.000353
4.52678 13.78859 7.05449 0.014965 -0.003342 0.001651
1.73046 15.88688 2.19569 -0.003863 0.000830 0.001178
4.17506 15.99475 4.65190 0.000266 -0.011370 -0.003889
1.51109 14.59714 7.97939 -0.011981 -0.000758 -0.005090
4.46345 13.03645 14.78656 0.000469 0.008414 0.009209
1.64830 16.18782 10.72454 -0.003378 0.000009 -0.000154
4.68700 15.87684 12.37499 -0.001426 0.006468 0.002916
6.91440 2.12181 15.69457 -0.002804 -0.000055 -0.002884
9.98768 1.62048 6.54188 -0.001804 -0.003958 0.000547
7.07346 5.24976 2.94516 -0.008751 -0.001718 0.008662
9.75911 4.08311 4.28158 -0.007442 -0.011811 -0.002829
7.27527 1.47227 8.43254 0.000283 -0.001713 0.000255
9.88618 2.06223 14.61867 0.002661 0.004687 -0.014105
7.53420 4.35344 9.99599 -0.005167 0.006406 -0.003654
9.81826 4.39688 12.43738 -0.010600 -0.000207 0.007218
7.24096 7.01604 0.32954 0.004638 -0.005579 -0.004280
10.00131 7.37291 5.65921 0.007286 0.000742 0.005225
7.01030 9.90321 2.01763 -0.003042 -0.001534 -0.000146
9.76479 10.19441 3.88708 0.002135 0.005935 0.011161
7.66823 6.87153 7.90172 -0.010506 0.009184 -0.004102
7.66852 11.19278 11.31953 0.009046 0.009884 -0.006417
10.30018 11.39792 12.86268 0.007365 0.001731 0.010230
7.21667 12.20869 16.60754 0.005169 0.003180 -0.004213
10.27953 13.27189 6.58917 0.005110 -0.003528 -0.002207
7.15940 15.98554 3.33425 0.000546 0.002787 0.002798
10.03317 16.00892 4.69924 -0.000073 0.005726 0.005132
7.50557 13.66166 8.61871 0.002291 0.004568 -0.005089
10.26239 13.81082 14.77452 0.009305 0.002249 0.004464
7.39849 16.15816 10.60500 -0.003295 -0.003530 -0.001888
9.62738 16.52687 13.01444 -0.001477 -0.002372 0.000175
12.34331 1.18357 16.71984 -0.003546 -0.008217 0.008070
15.97386 1.35258 7.52956 0.002776 0.004558 -0.002089
14.07725 3.28549 1.48947 -0.000212 0.002218 0.009826
15.39382 3.03146 4.65655 0.009734 0.004848 -0.004139
12.92112 1.82978 8.96342 -0.001229 -0.001789 -0.007764
15.46026 0.18932 15.57646 0.011202 0.006361 0.000815
13.03884 3.89738 11.43454 -0.007847 -0.001567 0.002245
15.91213 5.05477 12.26714 0.009655 0.008321 0.006410
13.28529 8.05482 16.96518 0.002053 -0.001251 -0.000097
17.01239 5.55857 5.58004 0.002489 0.002761 -0.016342
12.16091 10.58658 1.54012 -0.005974 -0.000271 -0.000231
16.82410 10.34771 5.16326 0.004046 0.006280 -0.002217
15.31553 8.20833 14.39418 0.002803 -0.004765 0.005531
12.39252 12.17079 11.09719 -0.001083 -0.003106 0.007823
14.95762 11.30643 12.94207 0.017818 -0.000845 -0.000203
12.66176 13.60374 16.83054 0.011221 0.003182 0.010192
16.07137 13.11763 6.80140 -0.013095 -0.007946 -0.003535
11.99409 16.29251 2.01773 0.012476 -0.008755 0.005897
14.39353 13.45505 4.31155 -0.003689 0.005804 -0.006816
13.21136 13.28877 8.49055 -0.002385 -0.005104 0.005231
15.69704 13.32179 15.27572 -0.004938 0.000470 0.004247
13.68117 15.80410 10.68082 0.001360 0.011382 0.004275
16.22574 15.99096 12.73748 0.009016 -0.012734 -0.007008
1.37200 0.57042 1.55357 0.003499 0.003509 -0.003085
0.91298 3.41613 0.01601 0.000816 0.000733 -0.002455
4.04994 5.44029 5.37838 -0.008235 -0.001245 -0.002571
3.23031 2.15148 7.87252 0.001685 -0.002171 0.001555
5.83373 5.03480 10.58574 0.002092 0.003753 -0.004951
17.07341 9.15954 1.25837 0.003421 -0.005293 -0.008664
2.80791 9.22045 2.49878 -0.013112 -0.002539 -0.008509
2.84950 7.57114 7.26844 0.003205 -0.005681 -0.002467
17.16543 8.43264 9.18119 -0.004552 0.003216 0.002456
4.02379 11.57073 13.55818 -0.001997 -0.010707 -0.011107
6.47892 10.14084 12.44606 0.001876 0.003975 -0.005253
16.97338 8.54613 15.28099 -0.002408 -0.005994 0.011852
1.48223 12.03354 1.55398 -0.000466 -0.003254 -0.003769
4.85796 14.82161 14.00069 -0.004492 -0.002518 -0.005460
3.18733 15.34451 11.36980 0.003868 -0.003940 0.000665
3.08087 12.98943 16.24654 0.002763 0.001027 0.001481
10.50291 5.78693 4.72048 -0.004812 -0.008431 -0.004807
11.53846 4.98607 11.73039 0.005052 0.005466 0.000880
8.57551 2.94109 15.59646 -0.005359 -0.001318 -0.006021
10.18923 11.48808 5.56878 -0.002163 -0.002817 -0.000415
5.84201 7.28908 7.40024 -0.009020 0.000912 0.003454
6.52552 6.76481 15.63902 0.006559 0.001924 -0.004146
6.93105 12.28327 9.86539 0.006059 -0.011576 0.005116
8.85510 12.90468 15.55059 -0.005437 0.014500 -0.001145
15.85841 1.47954 5.61679 0.003003 -0.006031 -0.006068
15.30439 2.58174 2.73998 0.009557 -0.010297 -0.001182
14.68057 2.35871 8.42620 0.003662 -0.002808 -0.000731
11.66507 2.04372 7.42409 -0.003931 -0.004381 0.004668
12.71643 0.16099 9.91260 -0.003694 -0.002666 -0.002513
15.42402 6.37570 13.67448 -0.005744 -0.008479 -0.006960
13.58642 0.40486 15.54837 0.000708 -0.001876 -0.005746
11.78516 7.02117 7.69325 -0.000852 -0.007051 0.001573
14.71304 9.43882 13.06329 -0.001234 -0.003127 0.004588
11.82456 11.96803 0.26460 0.003467 -0.001414 0.008308
15.63261 14.31215 5.45494 -0.004458 0.004193 0.001897
12.68390 14.67851 1.28298 0.003065 -0.003006 0.004019
16.44151 14.42490 13.83290 0.001716 0.001057 -0.000938
6.82404 4.18163 6.15361 0.000944 -0.009313 0.002405
3.48830 2.12599 14.69281 -0.001954 0.005156 0.005446
3.46003 6.41107 15.41816 0.001967 0.008115 -0.004254
4.75579 9.81446 15.72430 0.007103 -0.001103 -0.001098
1.43026 15.81891 6.58241 -0.008965 0.006210 -0.008305
7.11592 6.84377 3.86124 -0.004783 0.002346 -0.000575
7.68713 10.50295 15.86982 0.013744 -0.003371 -0.003688
7.46095 15.86882 1.55123 -0.006347 -0.004346 -0.003363
15.62074 16.76323 8.07384 0.012730 0.002299 -0.004533
13.09090 4.78346 1.85793 -0.019314 0.008630 -0.000104
15.95554 16.04036 16.82896 0.010925 0.002074 0.001973
13.36619 2.63479 12.76978 0.010162 -0.005832 0.002753
0.57812 6.58968 4.24063 -0.003568 -0.009364 -0.001804
15.22646 9.43703 4.88080 0.020552 0.013494 0.004448
11.09128 13.50293 10.78184 -0.015229 0.003903 -0.001736
15.27352 13.05808 2.70653 0.002546 0.002344 0.000174
12.89670 15.30005 12.30037 0.005393 0.000273 0.001410
4.45875 11.96907 6.75055 0.009228 0.003649 -0.001916
8.16564 8.22722 9.06305 -0.006426 -0.006391 0.000127
13.30122 17.05765 3.11041 -0.006361 -0.003354 -0.006796
13.76910 3.81295 5.12507 -0.008011 0.010551 0.002433
11.43206 6.93358 15.36193 0.005558 0.010055 0.008190
4.68496 2.63745 5.41739 -0.002263 -0.003998 -0.010853
5.79979 4.29088 3.44901 0.000229 -0.007314 -0.004721
0.36795 1.70326 8.04677 0.002367 0.005007 0.003391
1.82065 0.52392 10.02775 -0.000813 0.002621 0.000442
4.78989 3.02719 12.35709 0.005861 0.002334 -0.003640
1.54345 3.14840 9.99178 -0.000690 -0.013644 -0.005864
5.00206 5.62964 13.25723 0.001526 -0.001235 -0.005412
3.00460 4.81792 11.55240 -0.006493 0.000392 -0.004419
16.33845 1.43490 16.31439 -0.001114 0.003755 -0.004694
16.84065 6.30804 0.10167 -0.008244 -0.006976 0.007940
4.35106 8.27997 4.90545 0.001579 0.001351 0.003958
5.66189 9.70694 2.97796 -0.003323 0.002612 0.009103
0.98292 5.35511 6.79546 -0.000688 -0.000813 -0.000343
1.89218 5.69294 9.33390 -0.004362 0.001296 -0.003710
4.81976 8.30287 13.58969 0.003499 0.001383 -0.002912
0.11748 7.35420 8.19705 -0.016348 0.000503 0.003444
4.33166 14.67081 5.62007 -0.005198 0.004497 0.002403
1.69915 14.75571 0.95539 -0.000050 0.000835 -0.000030
4.09302 0.15000 5.64731 0.003802 0.010192 0.005482
5.67310 16.07216 3.85198 0.007383 -0.004415 -0.000747
3.06247 15.91779 3.38529 -0.001638 0.001772 -0.003316
3.13602 14.10460 7.96025 0.002385 -0.000138 -0.003936
0.28240 13.47859 7.69643 0.001082 -0.006859 0.000728
1.16868 15.18901 9.47550 -0.003110 -0.000017 0.005614
4.58647 0.33547 12.77277 0.000057 -0.004703 -0.001152
5.97830 15.73969 11.31295 0.002581 -0.003489 -0.002040
17.05950 13.20416 16.34738 -0.002730 0.002359 -0.000730
9.68016 2.91278 5.50562 0.007557 -0.000486 0.002358
8.41069 4.31120 3.34369 0.007729 0.006611 -0.005445
8.65312 1.36616 7.49274 0.005827 -0.000646 0.002197
5.94896 1.25086 7.42725 0.000400 -0.002854 -0.001529
7.25424 0.32342 9.61148 0.001091 -0.003646 -0.002169
10.20105 2.88842 13.23025 -0.000658 0.013798 0.003821
7.23258 2.92124 9.17936 0.004660 -0.005094 0.002020
9.19656 5.41119 13.46542 0.003763 -0.014729 -0.012159
8.76472 4.12931 11.06093 -0.001974 -0.001950 -0.001267
6.29342 1.80994 14.19413 -0.005498 -0.004118 -0.000387
6.89313 5.69898 1.34944 0.003409 0.000429 -0.000434
9.86972 8.71867 4.68068 -0.006320 -0.002428 -0.001406
7.05672 8.44131 1.17186 0.003671 0.001548 -0.002119
10.94617 10.36633 2.69585 -0.002860 0.005137 -0.000056
8.31347 10.12093 3.09432 -0.010402 0.005587 -0.008025
8.68546 7.00163 6.58579 -0.012199 -0.004340 0.000671
7.89469 5.45830 8.76744 0.005827 -0.004661 0.001862
10.16837 10.07775 13.82849 0.003818 -0.003488 -0.003453
10.90297 12.64928 13.72841 -0.006664 0.004027 -0.003337
11.37659 10.98388 11.66042 0.000423 0.005992 -0.014168
8.84991 11.89707 12.25491 0.012804 -0.005471 -0.000800
8.87106 6.94425 0.05814 -0.008744 0.000661 0.019258
6.90231 11.21292 1.08647 -0.013516 0.006805 -0.008641
10.32320 14.64093 5.57340 -0.001743 0.005046 -0.005277
10.20454 0.23244 5.57435 0.005571 0.001390 0.002664
10.74015 16.05767 3.18724 -0.003902 0.001520 0.000026
8.36017 15.95353 4.36770 0.000889 0.008734 -0.001579
8.87388 13.39733 7.58796 0.002010 -0.002952 -0.003066
6.06252 14.04232 7.74438 0.006356 0.001519 0.004872
9.83342 15.11837 13.84001 -0.006911 -0.008887 -0.000131
7.87223 14.94463 9.58490 -0.001975 0.011351 0.007848
9.36418 0.55109 14.14663 0.000031 -0.005910 0.000585
8.46035 16.39011 11.84441 -0.005120 0.001029 0.001430
5.83718 12.67323 15.63633 0.003967 -0.004050 0.006349
11.65190 0.22043 0.75813 -0.005372 0.004723 -0.002908
13.24248 2.31605 0.49408 0.001205 0.001670 -0.002089
16.62677 4.12246 4.87197 0.002261 -0.000851 0.004887
12.65063 3.07312 10.03752 -0.004605 0.005741 0.002190
0.22361 5.11083 11.39021 -0.000982 0.000723 -0.006605
14.54115 4.76389 11.34500 0.009845 0.009194 -0.002940
11.19091 1.83029 15.72822 -0.001440 0.007206 0.000356
14.30717 7.48694 0.97762 -0.018654 0.007832 0.010013
12.48755 9.29055 0.54382 0.007776 -0.012542 -0.000083
16.47720 11.71934 6.02886 0.007930 0.004224 0.006927
0.44867 10.56010 3.71484 0.000808 -0.003849 -0.000468
15.63001 6.17491 6.23653 0.003093 -0.006017 -0.001434
11.24406 7.82681 6.64895 0.014886 -0.002830 -0.002820
15.32231 11.92646 14.44403 -0.003572 -0.005209 0.005019
16.31162 11.59399 12.01781 0.002613 -0.016874 0.035127
13.69975 12.08135 12.14820 0.001349 0.005814 0.001569
14.15183 8.38887 15.60084 0.006643 0.006073 -0.005241
12.23093 6.86562 16.55541 -0.005885 0.008282 0.003441
14.62663 12.97890 7.66172 0.015136 -0.002071 -0.003508
11.78135 13.36858 7.50244 0.001097 -0.004697 0.001920
13.01176 12.02136 9.54928 -0.001185 0.002137 0.005389
13.56906 14.63961 9.42667 -0.001273 0.006028 0.005120
15.93383 17.12668 13.95558 -0.001839 -0.002473 -0.000421
0.53032 16.23987 11.96159 0.000583 0.000795 -0.002024
15.20831 16.04262 11.39962 0.002677 -0.001815 -0.001399
14.24871 13.55567 16.15705 -0.001850 -0.001227 -0.003792
11.60089 14.21424 15.70835 -0.013156 -0.001227 -0.009796
16.93947 4.84520 2.16771 -0.007351 -0.001023 -0.004643
1.65196 0.97815 16.06670 -0.001608 -0.006869 0.001272
3.96650 10.75180 4.49674 -0.011940 -0.001502 0.001593
0.24286 8.00291 10.18791 -0.007435 -0.002915 -0.011576
1.77988 7.63239 17.04517 -0.009333 -0.011365 0.008478
16.13361 8.81264 9.16888 0.016514 -0.011884 0.003993
7.00148 0.82452 16.44441 0.011382 0.002902 0.001781
5.94925 2.98609 16.45078 -0.000238 -0.000565 -0.005943
10.73706 3.45181 3.34382 0.007669 -0.001796 0.010728
8.39076 10.12957 10.58255 0.002384 0.006492 0.006809
7.08895 13.37871 0.42180 -0.002179 0.000512 -0.000975
10.84031 16.88808 12.26596 -0.002105 -0.005225 -0.009374
15.39541 4.16956 0.47110 -0.011353 0.003695 -0.002136
16.13855 3.84641 13.11319 0.006272 -0.005127 -0.004607
0.63733 9.55025 6.01661 -0.000154 -0.005062 -0.009256
13.37593 10.79445 2.37085 -0.004099 -0.004724 -0.000439
12.17783 7.68819 8.47487 0.008208 0.007281 -0.001973
12.61700 6.40096 7.31507 -0.011298 0.011437 -0.000351
13.20466 14.33584 4.12020 0.004195 0.001106 0.003226
0.60242 15.53957 3.10175 -0.004061 0.001104 0.007782
13.84776 12.20422 4.91274 0.001680 -0.000599 0.009516
0.91747 1.01853 2.45941 -0.001932 0.000912 -0.006081
1.88105 3.64353 0.50323 -0.008759 -0.012479 -0.004710
3.28184 4.97600 6.01903 0.006139 0.006438 -0.002917
2.81348 3.01015 7.30681 -0.004162 0.002659 0.002589
6.02023 6.11874 10.70607 -0.006354 -0.000025 0.003346
16.26691 9.82437 0.90089 -0.003916 0.002311 0.005085
2.44821 8.18191 2.62418 0.010517 -0.001069 0.005289
2.26703 8.30171 6.67462 -0.010627 0.003698 -0.000897
2.95023 11.36363 13.72188 0.005872 0.012160 0.000387
5.84685 9.63315 11.68083 0.008276 -0.001010 -0.000983
0.63004 8.17918 14.59741 -0.004107 -0.000678 0.002508
0.88790 12.59498 2.29768 -0.001392 0.005260 0.002518
5.93188 14.89931 14.26273 -0.010712 -0.000764 0.008765
2.76285 14.47306 11.90426 0.009224 -0.000989 -0.000360
3.13942 11.88998 16.39321 -0.003057 -0.003073 -0.011700
10.77026 6.12779 3.69929 0.003274 -0.000697 -0.005671
11.33487 5.51987 10.78388 -0.005346 -0.002629 0.009462
8.47800 3.92690 15.09313 -0.009288 0.009763 -0.001244
11.23935 11.14933 5.67475 0.003810 -0.005943 -0.008385
5.89232 8.39421 7.50988 -0.005447 -0.000329 -0.005176
6.84490 5.71085 15.49555 0.002878 -0.008280 0.004421
6.46974 11.48120 9.25388 -0.006041 0.001762 -0.005387
9.43550 11.97001 15.66537 -0.002835 -0.002977 -0.004422
16.82826 1.13178 5.21483 0.001064 -0.002318 0.001353
15.22958 1.48721 2.67689 0.001294 -0.002443 0.004948
14.58827 3.38581 8.03490 -0.007648 -0.005981 0.004790
12.35452 1.84054 6.57941 0.002229 -0.000028 0.000587
12.01706 16.75863 9.30254 -0.000154 0.010647 -0.002249
15.94076 5.87186 14.51839 -0.000960 -0.003197 -0.002829
13.37208 0.94305 14.60913 0.000624 0.002998 0.001555
13.62163 9.25291 13.06576 -0.003874 0.011012 -0.002875
11.62180 11.39082 16.49283 -0.002360 0.004944 0.001209
15.19502 15.22796 5.87257 -0.001184 0.003077 -0.001757
12.44886 13.92197 2.05288 -0.003333 0.005157 -0.001771
16.73760 13.60164 13.15476 -0.002936 0.000087 0.000823
2.37874 1.04296 1.51387 -0.004781 -0.006383 0.001271
1.06256 3.64784 16.09390 -0.005222 -0.000283 0.002978
3.54455 5.63387 4.41659 0.001798 0.004172 0.006885
3.93741 2.62170 8.58641 -0.006565 0.000710 -0.001185
5.24836 4.95576 9.64884 -0.000544 0.000199 -0.001785
16.59730 8.57716 2.06821 0.003230 0.006294 0.004528
3.30057 9.22281 1.50612 0.004589 -0.003827 0.002948
3.23258 8.15656 8.12410 -0.007276 -0.001384 0.008725
4.11969 11.92724 12.51898 -0.000242 0.003873 0.002327
7.20676 9.34463 12.70241 0.007127 -0.009573 -0.002043
17.06711 9.64674 15.35957 -0.006741 -0.006353 -0.002003
2.52751 12.22659 1.87447 -0.005648 -0.007038 0.003908
4.36523 15.49131 14.73610 -0.007075 0.006429 -0.001429
3.63176 14.91085 10.45515 0.003432 0.000946 -0.001428
3.72869 13.36727 17.06625 -0.003906 -0.003036 -0.001810
11.48067 5.54133 5.17895 0.004006 -0.001760 -0.001441
11.80892 5.77373 12.45688 -0.009377 0.001879 -0.002823
8.91622 3.11917 16.62994 -0.001309 0.000984 0.002805
9.65330 10.88496 6.32694 0.002141 0.001882 0.002166
5.31248 6.98699 8.32857 0.001686 -0.002354 0.002767
7.31408 7.31846 15.09137 0.000210 -0.003429 -0.003113
6.06435 12.83950 10.27780 -0.001289 0.004849 -0.004598
8.32362 12.72387 14.58910 -0.001684 -0.005928 0.003152
15.13034 0.69449 5.33608 0.002305 0.003454 -0.001973
16.32142 2.81392 2.37709 -0.004852 -0.003137 -0.000440
15.13063 2.50367 9.42929 -0.002636 -0.000418 -0.004735
11.60329 3.15142 7.43235 -0.001828 0.000022 -0.009753
12.11740 0.51739 10.77496 0.000706 0.004656 -0.001585
14.37593 6.01686 13.76747 -0.000863 0.007123 0.007235
13.26611 16.52552 15.35263 0.009620 0.006046 0.001035
15.06348 9.05935 12.08607 0.000930 0.001903 0.002816
10.84352 12.41145 0.53293 -0.002473 0.009349 -0.002970
16.51318 14.59582 4.85932 -0.001312 0.003565 -0.002890
13.75817 14.87638 1.45776 -0.003574 -0.002943 -0.007600
0.25055 14.69581 14.29203 -0.000573 -0.004607 0.004241
6.50555 4.21290 7.20117 -0.003841 -0.007371 0.003289
7.39737 3.25792 6.01773 -0.001370 0.001808 0.007889
7.50590 5.01983 5.98656 0.007520 0.011903 -0.007163
3.58472 3.13808 15.11132 0.002383 0.005774 0.005136
2.49850 2.03462 14.22331 0.002070 -0.001976 0.000934
3.54331 1.40752 15.52089 0.003765 0.002204 -0.003844
3.36449 7.05874 16.29595 0.003102 0.008000 0.001383
2.53364 6.46064 14.82752 0.000273 0.004044 -0.006656
3.58389 5.37860 15.78249 0.003406 0.007604 -0.005866
5.19536 8.92396 16.18744 0.000090 0.008522 -0.004386
4.94972 10.67362 16.36718 0.011036 0.006191 0.003632
3.66085 9.64943 15.68267 0.006642 -0.004168 -0.001822
0.43251 16.22038 6.39414 0.009457 -0.005785 -0.005387
2.11331 16.65831 6.75060 0.008183 0.008263 0.005990
1.74426 15.29647 5.66578 -0.006612 -0.004361 0.004615
6.25242 7.44146 3.55525 0.001997 -0.002920 0.003770
7.10390 6.75427 4.94915 -0.005102 -0.003449 0.007816
8.00665 7.42130 3.58051 0.007542 0.001179 -0.006029
7.00108 9.70747 16.14871 -0.008352 -0.010604 0.007139
7.80424 10.52709 14.77918 0.008858 0.005721 0.008746
8.66751 10.21466 16.28063 0.005502 0.001893 -0.006485
7.27961 14.81148 1.21127 -0.004624 0.003932 0.001852
6.76960 16.51777 0.99455 0.004349 -0.004299 0.004611
8.50097 16.13368 1.32222 0.005793 0.005602 -0.001815
16.23370 15.95467 7.67852 -0.003500 0.001105 0.004540
15.72847 16.73239 9.16796 0.006433 -0.003163 0.007661
14.57050 16.53753 7.83856 -0.001544 0.002263 -0.006280
12.25599 4.44427 2.49467 -0.002971 0.003988 -0.004683
13.65232 5.56568 2.38216 0.004793 0.001752 -0.002358
12.66366 5.21078 0.93746 -0.001534 0.000246 0.006379
17.01560 15.76466 16.79399 -0.003709 0.001176 0.007468
15.34420 15.13922 16.85306 -0.009493 -0.012241 -0.001481
15.79001 16.54793 0.64513 0.007043 -0.001512 -0.004855
14.28990 2.06906 12.57836 -0.002213 0.003286 0.005884
13.46192 3.12569 13.75045 0.010947 -0.000639 0.000114
12.51213 1.94759 12.82432 -0.003333 -0.009024 -0.005249
0.95572 7.53782 4.64764 0.000974 -0.001070 0.011358
1.41198 6.08109 3.73534 -0.010165 -0.000521 0.002565
16.96291 6.86758 3.48802 -0.001810 -0.007493 -0.004488
14.60474 9.94883 4.13185 0.001614 0.007135 -0.005569
15.39566 8.40819 4.53605 0.002953 -0.002141 -0.002337
14.64644 9.38019 5.81378 -0.003775 0.003316 0.013030
11.39598 14.40649 10.25416 0.001645 0.009342 0.001067
10.42981 12.94662 10.09575 -0.004960 0.006731 0.003825
10.48109 13.78864 11.64121 0.005010 0.000769 -0.008616
15.73111 13.95663 2.26700 0.004365 0.002825 0.001316
16.08108 12.34841 2.93353 -0.006531 0.004715 0.000717
14.62989 12.59123 1.95257 -0.005343 -0.006819 0.002463
13.45613 14.44801 12.71160 0.000179 0.002673 -0.000045
13.06989 16.16002 12.96616 0.007444 0.002088 0.000865
11.84059 15.06452 12.34287 -0.011848 -0.011355 -0.002060
3.50562 11.66833 6.29911 -0.000742 0.002348 -0.005707
5.27784 11.61239 6.11337 0.002599 -0.001666 -0.000533
4.53663 11.46983 7.72924 0.005555 -0.003985 -0.000666
9.19605 8.08097 9.41926 -0.001623 -0.000186 0.000330
8.11402 9.21318 8.58014 -0.000656 -0.001522 -0.003081
7.51582 8.24610 9.94871 -0.005476 -0.001546 0.008815
13.40312 16.47706 4.03653 -0.000099 -0.002800 0.007236
14.27855 17.05819 2.61070 0.001786 0.004169 -0.010672
12.98369 0.93757 3.37988 0.000645 0.002049 -0.000620
13.69302 3.98618 6.20446 0.000311 0.005665 0.000534
13.69053 4.79354 4.63533 -0.004005 0.004422 0.007108
12.91199 3.20161 4.80626 -0.004596 -0.004252 0.001323
15.83993 6.72708 7.02341 0.001370 0.007553 0.008617
11.02724 6.36321 8.15182 -0.008909 -0.017499 0.008742
0.69799 9.22443 8.95087 0.003400 0.009265 -0.003093
16.14868 11.90181 11.11210 -0.004817 0.009760 -0.037163
10.14798 9.20198 13.40918 0.000011 -0.008606 -0.002447
9.14859 6.45772 16.41332 0.004746 -0.015518 -0.018359
15.05319 6.95703 0.63739 0.019652 -0.009527 -0.008612
10.68848 7.74201 15.43765 0.011990 -0.006712 0.002098
12.06530 7.11419 14.47743 0.001995 0.010338 -0.009034
10.91184 5.97886 15.20846 -0.012908 -0.018433 0.004685
-----------------------------------------------------------------------------------
total drift: 0.073139 -0.075485 0.053575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3665912519 eV
energy without entropy= -2279.3902848161 energy(sigma->0) = -2279.37448911
d Force = 0.1520790E-02[ 0.245E-03, 0.280E-02] d Energy = 0.1526039E-02-0.525E-05
d Force =-0.5566829E-01[-0.574E-01,-0.540E-01] d Ewald =-0.5566680E-01-0.149E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001526 1 .order -0.001521 -0.002796 -0.000245
(g-gl).g = 0.606E-02 g.g = 0.628E-02 gl.gl = 0.803E-02
g(Force) = 0.628E-02 g(Stress)= 0.000E+00 ortho = 0.443E-04
gamma = 0.75422
trial = 0.44312
opt step = 0.48574 (harmonic = 0.48574) maximal distance =0.00143365
next E = -2279.366598 (d E = -0.00153)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6984264E-05 (-0.1984472E-03)
number of electron 1204.0000373 magnetization
augmentation part 54.0298812 magnetization
free energy = -0.227936659939E+04 energy without entropy= -0.227939029318E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4620655E-05 (-0.5784109E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0298812 magnetization
free energy = -0.227936660401E+04 energy without entropy= -0.227939029814E+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 -89.4970 2 -89.9770 3 -90.2897 4 -88.6719 5 -89.6466
6 -88.8982 7 -90.0154 8 -89.2638 9 -89.2505 10 -88.8344
11 -89.0618 12 -88.8630 13 -89.4142 14 -88.7311 15 -88.5849
16 -89.8701 17 -89.9086 18 -90.1422 19 -91.0111 20 -89.6075
21 -88.6561 22 -89.4831 23 -89.0110 24 -88.1919 25 -90.1268
26 -89.0531 27 -89.2946 28 -90.0642 29 -89.1003 30 -89.1696
31 -87.6779 32 -89.1439 33 -89.3303 34 -89.1571 35 -90.0094
36 -88.8453 37 -88.5542 38 -89.2850 39 -87.9758 40 -90.6524
41 -91.3752 42 -90.9555 43 -90.1129 44 -88.9937 45 -89.8661
46 -89.1905 47 -90.1189 48 -88.5522 49 -90.5033 50 -89.1529
51 -88.8855 52 -89.3170 53 -88.5556 54 -89.3659 55 -89.4619
56 -89.2811 57 -89.2347 58 -88.9756 59 -89.0372 60 -89.3980
61 -89.4652 62 -89.4742 63 -89.7188 64 -89.7827 65 -88.0722
66 -90.4172 67 -90.2087 68 -89.2957 69 -89.8220 70 -54.0413
71 -54.2469 72 -52.8379 73 -53.4226 74 -52.8564 75 -53.3238
76 -53.0807 77 -53.0716 78 -54.7486 79 -52.7255 80 -52.9710
81 -53.3644 82 -53.2335 83 -52.9032 84 -52.8420 85 -53.0873
86 -53.2002 87 -52.2504 88 -52.4762 89 -53.6576 90 -53.0855
91 -52.8022 92 -53.3782 93 -51.8823 94 -53.3810 95 -54.2115
96 -52.8645 97 -53.4210 98 -53.1027 99 -53.3620 100 -53.2695
101 -54.3870 102 -53.1386 103 -53.0860 104 -53.1453 105 -53.3624
106 -53.3444 107 -52.5667 108 -52.8765 109 -52.7177 110 -52.5313
111 -53.1342 112 -52.4149 113 -51.5949 114 -54.5337 115 -52.8369
116 -53.7440 117 -53.1767 118 -52.6488 119 -53.3525 120 -52.8756
121 -52.7876 122 -53.1536 123 -52.6495 124 -53.1144 125 -52.6303
126 -53.6022 127 -53.3901 128 -54.0691 129 -75.3052 130 -75.0413
131 -75.3052 132 -75.4292 133 -75.0651 134 -75.3778 135 -74.9156
136 -75.2288 137 -75.7048 138 -76.5116 139 -75.1793 140 -74.9324
141 -75.5681 142 -75.5546 143 -74.6266 144 -75.6771 145 -75.9731
146 -75.6522 147 -75.9779 148 -77.2811 149 -76.0905 150 -75.5439
151 -75.5291 152 -75.3335 153 -75.1257 154 -75.2112 155 -75.5444
156 -75.5420 157 -75.2835 158 -75.6324 159 -75.5735 160 -75.4323
161 -74.3835 162 -75.1611 163 -71.5293 164 -74.4260 165 -74.9864
166 -74.9905 167 -75.3288 168 -74.8399 169 -75.3981 170 -75.0131
171 -75.2464 172 -74.8951 173 -75.2559 174 -74.9244 175 -75.1488
176 -75.1317 177 -74.6717 178 -73.5097 179 -76.0587 180 -76.0049
181 -76.1050 182 -77.2571 183 -75.6416 184 -75.5334 185 -75.1857
186 -75.4010 187 -75.0831 188 -75.3818 189 -74.1854 190 -75.8388
191 -76.5090 192 -75.7211 193 -74.8906 194 -75.5001 195 -75.0286
196 -75.4033 197 -75.4711 198 -75.4151 199 -75.4978 200 -75.3622
201 -75.2716 202 -75.1186 203 -75.4788 204 -75.4054 205 -75.4340
206 -75.3602 207 -75.1741 208 -75.6258 209 -75.5876 210 -75.3818
211 -75.4258 212 -75.5171 213 -75.3688 214 -75.3313 215 -75.5224
216 -75.1629 217 -36.7677 218 -35.8216 219 -35.1498 220 -36.9758
221 -35.7617 222 -37.0687 223 -35.1543 224 -35.0490 225 -35.4545
226 -34.9221 227 -33.9998 228 -35.2866 229 -37.6181 230 -35.2307
231 -35.4286 232 -35.4150 233 -36.6547 234 -36.6390 235 -35.6068
236 -36.0088 237 -35.4120 238 -37.6623 239 -37.9804 240 -36.9215
241 -37.1773 242 -36.7135 243 -37.0842 244 -37.0160 245 -37.0318
246 -36.5769 247 -36.8071 248 -37.2219 249 -37.0878 250 -36.5666
251 -36.8918 252 -36.9107 253 -37.0898 254 -36.1896 255 -36.1406
256 -36.8644 257 -36.9989 258 -36.4544 259 -37.1335 260 -36.0753
261 -37.3431 262 -38.0796 263 -36.8598 264 -37.2460 265 -36.9788
266 -37.1120 267 -37.1590 268 -37.0127 269 -36.8375 270 -37.2143
271 -37.2937 272 -36.9478 273 -37.7365 274 -37.9372 275 -36.9699
276 -37.1842 277 -36.8264 278 -37.2265 279 -36.9532 280 -37.0532
281 -36.5008 282 -36.6161 283 -37.2357 284 -37.0786 285 -36.7450
286 -36.8155 287 -36.8210 288 -37.1147 289 -36.1649 290 -36.6180
291 -36.8762 292 -36.9985 293 -36.3589 294 -37.0631 295 -36.1057
296 -37.4051 297 -38.2333 298 -36.9047 299 -37.1134 300 -36.9211
301 -37.1204 302 -37.2738 303 -37.0171 304 -36.9997 305 -37.1734
306 -37.4055 307 -37.1628 308 -36.5684 309 -36.5447 310 -36.6661
311 -36.7741 312 -36.7172 313 -36.7970 314 -36.5926 315 -36.6081
316 -36.6512 317 -36.3202 318 -36.1908 319 -36.5075 320 -37.0560
321 -36.9655 322 -37.1392 323 -36.3367 324 -36.4442 325 -36.4143
326 -35.5506 327 -35.5334 328 -35.5221 329 -37.6980 330 -38.0706
331 -38.0367 332 -36.8575 333 -36.7149 334 -36.8357 335 -37.5733
336 -37.4440 337 -37.1844 338 -37.1292 339 -37.1326 340 -37.2945
341 -36.4905 342 -36.5799 343 -36.4542 344 -37.1612 345 -37.2091
346 -37.2426 347 -36.6566 348 -36.6791 349 -36.6358 350 -36.6890
351 -36.5966 352 -36.5411 353 -37.0015 354 -36.9400 355 -36.9174
356 -36.5342 357 -36.6339 358 -36.4926 359 -36.8447 360 -36.8598
361 -37.0009 362 -36.4344 363 -36.5252 364 -36.5060 365 -37.3968
366 -37.5996 367 -37.5280 368 -37.1407 369 -37.2067 370 -37.3247
371 -39.2047 372 -36.7046 373 -37.0060 374 -39.7595 375 -39.5654
376 -38.9517 377 -39.7461 378 -36.3350 379 -36.4996 380 -36.2114
E-fermi : 0.7959 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6495 2.00000
2 -21.2129 2.00000
3 -20.6573 2.00000
4 -20.5263 2.00000
5 -20.5073 2.00000
6 -20.4030 2.00000
7 -20.3390 2.00000
8 -20.2670 2.00000
9 -20.2456 2.00000
10 -20.2148 2.00000
11 -20.1901 2.00000
12 -20.1608 2.00000
13 -20.1459 2.00000
14 -20.1037 2.00000
15 -20.1003 2.00000
16 -20.0763 2.00000
17 -20.0213 2.00000
18 -19.9230 2.00000
19 -19.8762 2.00000
20 -19.8334 2.00000
21 -19.8040 2.00000
22 -19.7762 2.00000
23 -19.7386 2.00000
24 -19.7215 2.00000
25 -19.6973 2.00000
26 -19.6743 2.00000
27 -19.6645 2.00000
28 -19.6376 2.00000
29 -19.6222 2.00000
30 -19.6148 2.00000
31 -19.5868 2.00000
32 -19.5653 2.00000
33 -19.5154 2.00000
34 -19.4845 2.00000
35 -19.4680 2.00000
36 -19.4481 2.00000
37 -19.4217 2.00000
38 -19.4018 2.00000
39 -19.3532 2.00000
40 -19.3301 2.00000
41 -19.3094 2.00000
42 -19.3024 2.00000
43 -19.2842 2.00000
44 -19.2768 2.00000
45 -19.2337 2.00000
46 -19.2298 2.00000
47 -19.1955 2.00000
48 -19.1887 2.00000
49 -19.1807 2.00000
50 -19.1461 2.00000
51 -19.1385 2.00000
52 -19.1268 2.00000
53 -19.1091 2.00000
54 -19.0863 2.00000
55 -19.0684 2.00000
56 -19.0491 2.00000
57 -19.0330 2.00000
58 -19.0239 2.00000
59 -19.0070 2.00000
60 -18.9831 2.00000
61 -18.9671 2.00000
62 -18.9492 2.00000
63 -18.9478 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.122 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.130 -0.112 3.293 0.101 -0.257 -0.840 -0.021 0.056
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0.447 -0.327 0.056 -0.296 -1.326 -0.011 0.123 0.418
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5182.82597 -8310.19355 -4983.25585 710.52663 -1739.91303 949.35741
Hartree 13021.47372 10476.70495 12488.58248 444.10555 -1742.06111 458.54049
E(xc) -4966.79234 -4968.47250 -4965.53561 1.50088 0.60692 1.38541
Local -22791.77684-17165.11404-22379.38105 -1118.94931 3534.73345 -1332.77866
n-local -577.75160 -581.17193 -542.07068 -10.59129 -3.85864 6.75571
augment 254.62576 256.66268 245.89393 0.29687 -2.26902 -5.08492
Kinetic 19036.86047 19120.83761 18898.53985 -27.15223 -37.53657 -105.15704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5499435 -161.1099086 -227.5900479 -0.2628944 9.7019995 -26.9816045
in kB -62.4300736 -51.1732706 -72.2893286 -0.0835030 3.0816419 -8.5701554
external PRESSURE = -61.9642243 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.947E+01 0.212E+02 -.224E+02 -.127E+02 -.258E+02 0.227E+02 0.323E+01 0.464E+01 -.226E+00 -.305E-03 -.948E-04 -.116E-03
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0.286E+02 -.113E+02 0.394E+02 -.323E+02 0.125E+02 -.431E+02 0.374E+01 -.117E+01 0.369E+01 0.246E-03 0.284E-03 0.358E-03
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0.839E+01 -.406E+02 0.302E+02 -.691E+01 0.453E+02 -.329E+02 -.147E+01 -.466E+01 0.270E+01 -.462E-04 0.443E-04 0.369E-03
0.398E+02 0.332E+02 0.435E+02 -.431E+02 -.358E+02 -.469E+02 0.330E+01 0.260E+01 0.333E+01 0.307E-03 0.212E-03 0.550E-03
0.340E+02 -.169E+02 -.139E+02 -.372E+02 0.184E+02 0.183E+02 0.320E+01 -.149E+01 -.440E+01 0.198E-03 0.807E-05 0.292E-03
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0.182E+02 0.289E+02 0.213E+02 -.214E+02 -.313E+02 -.251E+02 0.318E+01 0.238E+01 0.379E+01 0.605E-04 0.358E-03 -.218E-03
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0.367E+01 -.534E+02 0.142E+02 -.387E+01 0.582E+02 -.165E+02 0.196E+00 -.485E+01 0.232E+01 -.447E-04 0.276E-04 0.838E-04
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0.231E+02 -.577E+02 -.647E+02 -.216E+02 0.622E+02 0.710E+02 -.150E+01 -.448E+01 -.638E+01 0.107E-03 -.284E-03 -.640E-05
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0.187E+02 0.430E+02 0.102E+02 -.216E+02 -.480E+02 -.112E+02 0.282E+01 0.499E+01 0.103E+01 -.170E-03 -.119E-03 -.291E-03
-----------------------------------------------------------------------------------------------
-.185E+02 0.165E+02 0.270E+02 0.739E-12 -.441E-12 -.145E-11 0.186E+02 -.166E+02 -.269E+02 -.329E-01 0.361E-01 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68800 1.48042 17.06676 0.002469 0.001624 0.008128
4.51686 1.48574 6.59124 -0.007364 -0.000413 -0.001460
16.88296 4.76575 0.68818 0.019236 -0.012042 0.011208
5.34771 4.13447 5.05459 0.005382 -0.007787 0.002075
1.70431 1.81681 9.00472 0.003017 0.003559 0.005678
4.82664 1.80799 13.45750 0.002336 0.009066 0.004756
1.65094 4.67103 10.61175 0.005294 0.003527 0.001327
4.63890 4.62746 11.99212 -0.005736 0.002551 0.002823
0.32350 7.88254 17.00665 -0.001044 0.013446 0.001858
4.36432 7.13938 6.15049 0.000339 0.002384 -0.005887
1.18797 10.23557 2.22993 0.003333 -0.001308 -0.000939
4.23219 9.49819 3.76158 -0.000663 0.007663 0.000572
1.49765 6.44559 7.93451 -0.003562 -0.006570 0.002949
4.97299 6.84983 14.42507 -0.003824 -0.001518 0.005394
5.11029 9.99047 13.86000 -0.002116 0.002344 -0.002524
1.41534 13.25533 0.05121 -0.000298 -0.013606 -0.000233
4.52674 13.78860 7.05447 0.017389 -0.004023 0.002499
1.73046 15.88690 2.19570 -0.004048 0.000524 0.000945
4.17505 15.99478 4.65191 0.000575 -0.012669 -0.004067
1.51113 14.59721 7.97940 -0.014403 -0.003120 -0.005023
4.46343 13.03650 14.78658 0.000136 0.007512 0.008637
1.64831 16.18782 10.72455 -0.004778 -0.000239 -0.000505
4.68703 15.87684 12.37499 -0.002360 0.007072 0.002412
6.91432 2.12182 15.69461 0.000314 -0.000092 -0.004978
9.98770 1.62046 6.54187 -0.002096 -0.003196 0.000977
7.07354 5.24975 2.94515 -0.010965 -0.001576 0.009425
9.75914 4.08305 4.28154 -0.006975 -0.009999 -0.001298
7.27530 1.47225 8.43253 -0.000148 -0.000765 0.000672
9.88618 2.06226 14.61866 0.002826 0.004225 -0.014701
7.53420 4.35345 9.99601 -0.002558 0.006130 -0.000803
9.81826 4.39688 12.43742 -0.010619 -0.000046 0.006091
7.24096 7.01606 0.32954 0.005707 -0.006794 -0.004600
10.00129 7.37291 5.65918 0.007084 0.000778 0.005448
7.01025 9.90322 2.01760 -0.002203 -0.001186 0.001110
9.76475 10.19444 3.88708 0.003125 0.005439 0.011484
7.66821 6.87151 7.90175 -0.009241 0.009828 -0.005133
7.66856 11.19275 11.31951 0.007631 0.010253 -0.006229
10.30019 11.39791 12.86265 0.006782 0.001568 0.009504
7.21665 12.20870 16.60755 0.005487 0.003055 -0.004224
10.27957 13.27189 6.58915 0.004366 -0.004024 -0.001727
7.15941 15.98555 3.33424 -0.000099 0.003869 0.002571
10.03319 16.00895 4.69924 -0.000434 0.004963 0.005677
7.50554 13.66167 8.61869 0.003117 0.003371 -0.004791
10.26236 13.81079 14.77445 0.008596 0.002119 0.007193
7.39848 16.15815 10.60500 -0.003235 -0.003695 -0.002688
9.62734 16.52682 13.01444 -0.001247 -0.000218 0.000277
12.34332 1.18356 16.71979 -0.003713 -0.007079 0.009961
15.97387 1.35259 7.52958 0.003008 0.003908 -0.002788
14.07721 3.28547 1.48952 0.000423 0.002612 0.009285
15.39383 3.03144 4.65656 0.009574 0.005779 -0.004801
12.92111 1.82981 8.96344 -0.000520 -0.002483 -0.008445
15.46026 0.18931 15.57645 0.011967 0.007314 0.001349
13.03876 3.89736 11.43457 -0.005271 -0.000765 0.001892
15.91211 5.05474 12.26719 0.009978 0.009134 0.004790
13.28530 8.05481 16.96518 0.003356 -0.000874 0.002409
17.01238 5.55857 5.58007 0.003172 0.001584 -0.018014
12.16088 10.58660 1.54009 -0.005555 -0.000692 0.001924
16.82415 10.34772 5.16330 0.002208 0.005517 -0.003758
15.31551 8.20833 14.39417 0.003270 -0.005478 0.006637
12.39255 12.17082 11.09721 -0.001945 -0.004234 0.006090
14.95758 11.30645 12.94208 0.021032 -0.000900 -0.001913
12.66173 13.60378 16.83051 0.011869 0.001447 0.012000
16.07137 13.11764 6.80136 -0.012750 -0.008450 -0.002112
11.99410 16.29252 2.01769 0.012420 -0.008487 0.007756
14.39348 13.45516 4.31153 -0.002242 0.003048 -0.005723
13.21142 13.28874 8.49050 -0.004156 -0.005215 0.007531
15.69701 13.32179 15.27573 -0.004167 0.000848 0.004004
13.68114 15.80411 10.68081 0.002174 0.010442 0.004542
16.22570 15.99094 12.73750 0.010482 -0.012382 -0.007828
1.37197 0.57041 1.55355 0.003411 0.003797 -0.002119
0.91292 3.41615 0.01600 0.001725 -0.000902 -0.002839
4.04996 5.44026 5.37838 -0.009110 0.000541 -0.002995
3.23031 2.15148 7.87249 0.000660 -0.001937 0.001440
5.83376 5.03480 10.58572 0.000722 0.003939 -0.004711
17.07338 9.15955 1.25835 0.004043 -0.003606 -0.009211
2.80790 9.22046 2.49877 -0.011843 -0.002962 -0.008406
2.84951 7.57116 7.26841 0.001265 -0.006637 -0.002147
17.16541 8.43263 9.18116 -0.006131 0.003615 0.004343
4.02380 11.57073 13.55818 -0.002419 -0.009713 -0.011294
6.47897 10.14080 12.44607 0.003404 0.005385 -0.005677
16.97338 8.54609 15.28102 -0.002947 -0.006107 0.011051
1.48221 12.03355 1.55400 -0.001047 -0.003439 -0.003815
4.85794 14.82164 14.00071 -0.004975 -0.002763 -0.005557
3.18731 15.34452 11.36975 0.006021 -0.004228 0.001091
3.08084 12.98944 16.24651 0.003177 0.000538 0.001780
10.50293 5.78695 4.72047 -0.005435 -0.010288 -0.004574
11.53847 4.98608 11.73039 0.003699 0.005714 0.000842
8.57554 2.94111 15.59642 -0.008038 -0.001486 -0.005850
10.18925 11.48808 5.56878 -0.001402 -0.002680 -0.000909
5.84202 7.28907 7.40024 -0.009838 0.001264 0.003530
6.52551 6.76478 15.63902 0.006599 0.001345 -0.004007
6.93103 12.28327 9.86542 0.006606 -0.010262 0.004855
8.85507 12.90463 15.55061 -0.004138 0.015752 -0.001427
15.85846 1.47955 5.61678 0.004452 -0.006396 -0.005877
15.30438 2.58172 2.73998 0.010343 -0.011172 -0.000758
14.68059 2.35870 8.42619 0.002427 -0.002555 -0.000198
11.66509 2.04373 7.42407 -0.004467 -0.004910 0.004867
12.71644 0.16098 9.91262 -0.004399 -0.001280 -0.002496
15.42402 6.37568 13.67447 -0.005555 -0.008430 -0.006467
13.58643 0.40489 15.54839 0.001220 -0.001656 -0.006570
11.78515 7.02116 7.69327 0.000515 -0.007165 -0.000438
14.71305 9.43881 13.06331 -0.001127 -0.002304 0.003922
11.82452 11.96802 0.26465 0.004107 0.000551 0.008024
15.63261 14.31216 5.45498 -0.006443 0.005001 0.001144
12.68387 14.67852 1.28299 0.003954 -0.003684 0.003904
16.44150 14.42489 13.83287 0.001529 -0.000085 -0.000735
6.82404 4.18159 6.15362 0.000712 -0.011514 0.002268
3.48832 2.12602 14.69280 -0.001981 0.004875 0.005873
3.46004 6.41111 15.41815 0.002219 0.008127 -0.004465
4.75582 9.81447 15.72429 0.007772 -0.002088 -0.000475
1.43023 15.81890 6.58242 -0.010336 0.005975 -0.009433
7.11589 6.84377 3.86125 -0.006523 0.002139 -0.001020
7.68719 10.50297 15.86983 0.015280 -0.003168 -0.003816
7.46096 15.86883 1.55125 -0.007927 -0.004188 -0.004102
15.62077 16.76321 8.07385 0.014379 0.002076 -0.005236
13.09088 4.78346 1.85791 -0.020910 0.008892 -0.001032
15.95556 16.04035 16.82896 0.012472 0.003029 0.002272
13.36624 2.63478 12.76976 0.012112 -0.006264 0.002841
0.57810 6.58965 4.24063 -0.003274 -0.010910 -0.002610
15.22645 9.43704 4.88080 0.022298 0.014597 0.004046
11.09128 13.50295 10.78186 -0.016709 0.004362 -0.001410
15.27351 13.05808 2.70655 0.003968 0.001269 0.000903
12.89673 15.30004 12.30039 0.006234 -0.000522 0.001111
4.45880 11.96906 6.75055 0.010180 0.003903 -0.002247
8.16562 8.22722 9.06307 -0.006440 -0.007025 -0.000193
13.30123 17.05766 3.11042 -0.007347 -0.003290 -0.007589
13.76911 3.81299 5.12508 -0.007804 0.011640 0.002912
11.43206 6.93360 15.36191 0.005602 0.011796 0.010149
4.68503 2.63741 5.41738 -0.002172 -0.003079 -0.011321
5.79981 4.29089 3.44901 0.000542 -0.007395 -0.005297
0.36795 1.70325 8.04679 0.002387 0.005120 0.003470
1.82062 0.52390 10.02774 -0.000611 0.003151 0.000067
4.78993 3.02718 12.35711 0.005807 0.003001 -0.004012
1.54346 3.14842 9.99178 -0.000721 -0.014695 -0.006347
5.00206 5.62964 13.25721 0.001503 -0.001132 -0.005035
3.00461 4.81793 11.55240 -0.007199 0.000071 -0.004802
16.33845 1.43492 16.31442 -0.001666 0.002942 -0.005267
16.84063 6.30802 0.10171 -0.008110 -0.005879 0.007479
4.35107 8.27999 4.90544 0.001577 0.000850 0.004631
5.66187 9.70697 2.97799 -0.003399 0.002632 0.009132
0.98299 5.35508 6.79541 -0.001397 -0.000229 -0.000282
1.89219 5.69291 9.33386 -0.004601 0.001637 -0.004208
4.81975 8.30286 13.58966 0.003610 0.002130 -0.002732
0.11747 7.35421 8.19703 -0.016606 0.000746 0.003701
4.33167 14.67079 5.62010 -0.005505 0.005578 0.001542
1.69913 14.75571 0.95540 -0.000027 0.000752 -0.000228
4.09302 0.15000 5.64727 0.003776 0.011311 0.006360
5.67310 16.07211 3.85199 0.007992 -0.004639 -0.001078
3.06247 15.91779 3.38530 -0.001689 0.001819 -0.003291
3.13603 14.10460 7.96026 0.002035 0.000293 -0.004085
0.28239 13.47858 7.69640 0.002355 -0.006115 0.001196
1.16863 15.18901 9.47550 -0.002440 0.000426 0.005711
4.58647 0.33549 12.77278 0.000014 -0.005958 -0.001614
5.97831 15.73968 11.31296 0.002393 -0.003414 -0.001719
17.05950 13.20414 16.34736 -0.002795 0.002370 -0.000694
9.68017 2.91281 5.50564 0.007694 -0.001239 0.002544
8.41074 4.31121 3.34371 0.007625 0.006645 -0.005806
8.65315 1.36616 7.49275 0.006266 -0.000800 0.001965
5.94900 1.25086 7.42723 0.000207 -0.002955 -0.001546
7.25423 0.32342 9.61148 0.001277 -0.003737 -0.002177
10.20109 2.88843 13.23021 -0.000923 0.013863 0.004563
7.23261 2.92124 9.17936 0.004600 -0.005508 0.001924
9.19653 5.41121 13.46541 0.003778 -0.014815 -0.012041
8.76476 4.12929 11.06093 -0.001946 -0.001837 -0.000954
6.29346 1.80991 14.19411 -0.006073 -0.004080 0.000004
6.89311 5.69900 1.34947 0.003694 0.000611 -0.001258
9.86969 8.71869 4.68068 -0.006528 -0.002236 -0.001619
7.05672 8.44132 1.17187 0.003725 0.001587 -0.002331
10.94615 10.36636 2.69587 -0.002813 0.005438 -0.000307
8.31346 10.12096 3.09431 -0.011763 0.005698 -0.008897
8.68546 7.00164 6.58579 -0.013307 -0.004666 0.001234
7.89473 5.45828 8.76743 0.005618 -0.004836 0.002250
10.16844 10.07773 13.82846 0.003838 -0.002959 -0.002742
10.90293 12.64925 13.72844 -0.006543 0.003409 -0.004250
11.37662 10.98382 11.66041 0.000877 0.007159 -0.014110
8.84989 11.89706 12.25490 0.014393 -0.005169 0.000078
8.87110 6.94412 0.05809 -0.011990 0.003881 0.024733
6.90222 11.21294 1.08646 -0.013731 0.006655 -0.008945
10.32320 14.64091 5.57339 -0.001551 0.006031 -0.005772
10.20455 0.23245 5.57438 0.005533 0.001015 0.002488
10.74015 16.05770 3.18727 -0.003360 0.001660 -0.000802
8.36019 15.95362 4.36768 0.000837 0.008827 -0.001489
8.87386 13.39733 7.58795 0.002496 -0.002945 -0.003412
6.06257 14.04230 7.74441 0.004320 0.001538 0.003785
9.83339 15.11834 13.84001 -0.006956 -0.008708 -0.000450
7.87219 14.94460 9.58491 -0.001944 0.012379 0.008616
9.36420 0.55111 14.14664 -0.000129 -0.007322 0.000064
8.46031 16.39013 11.84440 -0.004781 0.000842 0.001966
5.83712 12.67321 15.63634 0.004478 -0.003914 0.006672
11.65192 0.22048 0.75818 -0.005339 0.004994 -0.003713
13.24248 2.31604 0.49413 0.000405 0.000513 -0.002977
16.62677 4.12245 4.87198 0.002571 -0.000585 0.005256
12.65064 3.07312 10.03753 -0.004714 0.005668 0.002337
0.22362 5.11086 11.39017 -0.002160 0.000791 -0.005747
14.54115 4.76388 11.34501 0.009076 0.008930 -0.003215
11.19089 1.83032 15.72822 -0.000875 0.006902 0.000305
14.30728 7.48678 0.97757 -0.028288 0.014523 0.011596
12.48748 9.29055 0.54383 0.008449 -0.014007 -0.000906
16.47723 11.71932 6.02888 0.007903 0.004829 0.007243
0.44861 10.56008 3.71481 0.001088 -0.003688 -0.000229
15.63003 6.17490 6.23650 0.002611 -0.003741 0.002096
11.24401 7.82679 6.64895 0.016188 -0.002602 -0.002070
15.32236 11.92647 14.44401 -0.003920 -0.005536 0.004957
16.31165 11.59398 12.01770 0.001274 -0.020808 0.046965
13.69974 12.08137 12.14821 0.001772 0.005516 0.002314
14.15179 8.38884 15.60085 0.007303 0.006438 -0.006291
12.23098 6.86564 16.55542 -0.007447 0.007357 0.002199
14.62664 12.97892 7.66176 0.016580 -0.002055 -0.004770
11.78136 13.36855 7.50246 0.001301 -0.004645 0.001705
13.01183 12.02132 9.54929 -0.001287 0.002593 0.005608
13.56903 14.63958 9.42669 -0.001187 0.006528 0.005122
15.93384 17.12670 13.95557 -0.002183 -0.002706 -0.000132
0.53029 16.23988 11.96155 0.000451 0.000774 -0.001477
15.20831 16.04259 11.39964 0.001774 -0.001804 -0.001669
14.24871 13.55567 16.15706 -0.002168 -0.001133 -0.003868
11.60084 14.21417 15.70838 -0.013938 -0.000356 -0.011020
16.93942 4.84519 2.16772 -0.007119 -0.001173 -0.004270
1.65199 0.97809 16.06670 -0.001426 -0.006948 0.000974
3.96642 10.75179 4.49673 -0.011894 -0.000991 0.002077
0.24289 8.00289 10.18790 -0.007741 -0.002767 -0.012387
1.77987 7.63228 17.04521 -0.009183 -0.010976 0.008441
16.13357 8.81274 9.16893 0.017870 -0.013020 0.003641
7.00157 0.82455 16.44439 0.010983 0.002506 0.002272
5.94924 2.98611 16.45075 -0.000983 -0.000046 -0.005314
10.73714 3.45177 3.34386 0.007652 -0.002022 0.010356
8.39082 10.12955 10.58259 0.002537 0.006234 0.006435
7.08894 13.37872 0.42181 -0.002184 0.000441 -0.001069
10.84026 16.88806 12.26592 -0.002221 -0.005512 -0.009201
15.39542 4.16961 0.47110 -0.011425 0.003475 -0.002013
16.13860 3.84638 13.11316 0.006362 -0.005544 -0.004180
0.63736 9.55018 6.01658 0.000151 -0.005020 -0.008976
13.37593 10.79442 2.37088 -0.004711 -0.004678 -0.001088
12.17779 7.68818 8.47487 0.008716 0.007860 -0.001465
12.61703 6.40091 7.31508 -0.012542 0.012481 0.000152
13.20463 14.33588 4.12023 0.003402 0.001853 0.002993
0.60243 15.53960 3.10176 -0.004232 0.000998 0.007969
13.84783 12.20426 4.91277 0.001579 0.000140 0.009180
0.91744 1.01857 2.45942 -0.001485 0.000341 -0.007093
1.88102 3.64341 0.50321 -0.008563 -0.011977 -0.004581
3.28185 4.97605 6.01904 0.005850 0.005974 -0.002650
2.81340 3.01019 7.30683 -0.003568 0.001994 0.002799
6.02014 6.11875 10.70609 -0.005943 -0.000045 0.003324
16.26685 9.82442 0.90092 -0.003252 0.001634 0.005287
2.44831 8.18188 2.62421 0.010048 -0.000894 0.005196
2.26695 8.30170 6.67466 -0.010300 0.003919 -0.001143
2.95022 11.36373 13.72189 0.005960 0.011855 0.000380
5.84692 9.63320 11.68081 0.007719 -0.001663 -0.001300
0.63004 8.17914 14.59743 -0.004266 -0.000402 0.002573
0.88787 12.59503 2.29767 -0.001059 0.004921 0.002353
5.93183 14.89925 14.26278 -0.010244 -0.000331 0.008897
2.76295 14.47306 11.90427 0.008643 -0.001267 -0.000323
3.13947 11.88997 16.39314 -0.003451 -0.002665 -0.011785
10.77024 6.12776 3.69929 0.003796 -0.000221 -0.006572
11.33482 5.51990 10.78388 -0.005062 -0.003061 0.009933
8.47790 3.92693 15.09314 -0.008837 0.009599 -0.001162
11.23936 11.14924 5.67469 0.003283 -0.005482 -0.008375
5.89221 8.39421 7.50985 -0.004933 -0.000550 -0.005102
6.84496 5.71082 15.49557 0.002427 -0.007763 0.004504
6.46977 11.48125 9.25386 -0.006730 0.000957 -0.005714
9.43554 11.97000 15.66536 -0.003323 -0.002890 -0.004495
16.82833 1.13169 5.21481 -0.000190 -0.001502 0.001846
15.22966 1.48716 2.67693 0.000873 -0.001798 0.004896
14.58817 3.38580 8.03493 -0.007239 -0.005945 0.004661
12.35453 1.84050 6.57941 0.002339 0.000220 0.000576
12.01706 16.75872 9.30251 -0.000267 0.010240 -0.002215
15.94078 5.87180 14.51837 -0.001341 -0.002686 -0.002945
13.37204 0.94308 14.60914 0.000911 0.002653 0.001917
13.62163 9.25304 13.06574 -0.004322 0.010393 -0.002811
11.62184 11.39087 16.49286 -0.002862 0.004373 0.000497
15.19494 15.22800 5.87255 -0.000309 0.002261 -0.001853
12.44890 13.92198 2.05291 -0.003670 0.005410 -0.002236
16.73764 13.60160 13.15476 -0.003448 0.000855 0.001217
2.37874 1.04289 1.51388 -0.004728 -0.006096 0.001146
1.06254 3.64783 16.09388 -0.005408 -0.000168 0.003255
3.54452 5.63392 4.41659 0.002335 0.003776 0.007533
3.93736 2.62167 8.58641 -0.006034 0.001150 -0.000839
5.24834 4.95580 9.64882 -0.000123 -0.000021 -0.001421
16.59736 8.57722 2.06823 0.002580 0.005483 0.005091
3.30061 9.22276 1.50610 0.004223 -0.003583 0.003531
3.23250 8.15651 8.12412 -0.006749 -0.000837 0.009147
4.11968 11.92726 12.51896 -0.000115 0.003750 0.002674
7.20684 9.34458 12.70238 0.006560 -0.009369 -0.001950
17.06701 9.64670 15.35956 -0.006301 -0.005800 -0.002019
2.52747 12.22649 1.87449 -0.005030 -0.006452 0.004045
4.36516 15.49135 14.73607 -0.006797 0.006377 -0.001433
3.63181 14.91082 10.45514 0.002971 0.001338 -0.001039
3.72866 13.36722 17.06625 -0.003949 -0.002833 -0.001882
11.48067 5.54125 5.17893 0.003886 -0.001253 -0.001535
11.80884 5.77376 12.45689 -0.008974 0.001884 -0.002801
8.91618 3.11914 16.62991 -0.000788 0.001351 0.003477
9.65334 10.88500 6.32695 0.001629 0.001347 0.002635
5.31251 6.98700 8.32859 0.001467 -0.002473 0.002681
7.31405 7.31840 15.09134 0.000792 -0.002943 -0.003330
6.06433 12.83959 10.27775 -0.000900 0.004091 -0.004466
8.32363 12.72391 14.58910 -0.002183 -0.006524 0.002749
15.13038 0.69456 5.33605 0.001558 0.002612 -0.002049
16.32145 2.81385 2.37707 -0.005371 -0.002820 -0.000312
15.13062 2.50366 9.42929 -0.002478 -0.000302 -0.004627
11.60321 3.15142 7.43229 -0.001429 0.000304 -0.009761
12.11738 0.51747 10.77495 0.001087 0.004121 -0.001896
14.37591 6.01695 13.76752 -0.000854 0.006694 0.007050
13.26622 16.52554 15.35262 0.009054 0.005517 0.000904
15.06350 9.05934 12.08607 0.000729 0.002129 0.003142
10.84352 12.41155 0.53291 -0.002416 0.008811 -0.002939
16.51313 14.59577 4.85932 -0.000531 0.004105 -0.003195
13.75818 14.87630 1.45773 -0.004084 -0.002544 -0.007726
0.25052 14.69573 14.29207 -0.000187 -0.004064 0.004242
6.50554 4.21291 7.20117 -0.003770 -0.007519 0.003477
7.39745 3.25786 6.01776 -0.002712 0.003492 0.008092
7.50581 5.01978 5.98654 0.008986 0.013482 -0.007292
3.58465 3.13809 15.11134 0.002806 0.006014 0.005172
2.49850 2.03469 14.22333 0.001954 -0.002369 0.000790
3.54337 1.40753 15.52089 0.003536 0.002423 -0.004132
3.36447 7.05876 16.29593 0.003316 0.008236 0.001693
2.53366 6.46072 14.82750 0.000073 0.003752 -0.006860
3.58396 5.37864 15.78247 0.003088 0.007379 -0.005778
5.19544 8.92394 16.18745 -0.000696 0.009646 -0.005025
4.94970 10.67361 16.36717 0.011445 0.006600 0.003940
3.66089 9.64950 15.68268 0.006192 -0.004673 -0.001920
0.43248 16.22046 6.39410 0.010750 -0.006735 -0.005001
2.11325 16.65824 6.75063 0.009543 0.009905 0.006037
1.74427 15.29644 5.66581 -0.006894 -0.004059 0.004976
6.25238 7.44152 3.55526 0.003295 -0.004142 0.004089
7.10390 6.75425 4.94915 -0.005016 -0.003395 0.008045
8.00661 7.42120 3.58049 0.008915 0.002442 -0.006197
7.00114 9.70753 16.14872 -0.009445 -0.011888 0.007405
7.80427 10.52710 14.77918 0.008821 0.005745 0.009226
8.66759 10.21458 16.28062 0.004218 0.002698 -0.006927
7.27966 14.81149 1.21127 -0.004988 0.004023 0.001923
6.76956 16.51781 0.99456 0.005302 -0.005180 0.005193
8.50095 16.13363 1.32222 0.006864 0.006237 -0.001987
16.23375 15.95461 7.67852 -0.004572 0.002340 0.005109
15.72848 16.73238 9.16795 0.006495 -0.003216 0.008083
14.57056 16.53761 7.83855 -0.002680 0.001680 -0.006547
12.25597 4.44434 2.49468 -0.002892 0.003828 -0.004818
13.65228 5.56565 2.38215 0.005504 0.002618 -0.001916
12.66359 5.21086 0.93744 -0.000678 -0.000622 0.007516
17.01565 15.76458 16.79403 -0.004982 0.001829 0.007469
15.34424 15.13926 16.85305 -0.010540 -0.013753 -0.001406
15.79000 16.54794 0.64514 0.007257 -0.001763 -0.005392
14.28998 2.06897 12.57838 -0.004162 0.004794 0.006081
13.46191 3.12568 13.75045 0.011131 -0.000627 -0.000015
12.51219 1.94764 12.82430 -0.004633 -0.010347 -0.005054
0.95564 7.53772 4.64767 0.001928 0.000701 0.011983
1.41200 6.08105 3.73534 -0.011169 0.000075 0.003088
16.96290 6.86760 3.48802 -0.001851 -0.007823 -0.004495
14.60475 9.94888 4.13186 0.001833 0.006894 -0.005495
15.39573 8.40822 4.53606 0.002632 -0.002464 -0.002452
14.64649 9.38026 5.81377 -0.004663 0.003012 0.014084
11.39593 14.40651 10.25415 0.002126 0.009539 0.001027
10.42978 12.94670 10.09572 -0.004542 0.006583 0.004321
10.48104 13.78872 11.64122 0.005744 0.000198 -0.009435
15.73106 13.95660 2.26700 0.005090 0.003773 0.000891
16.08114 12.34836 2.93352 -0.008410 0.006268 0.000612
14.62991 12.59126 1.95259 -0.006062 -0.007423 0.001936
13.45620 14.44797 12.71161 -0.000685 0.003759 -0.000468
13.06986 16.16000 12.96615 0.007845 0.002681 0.001433
11.84063 15.06456 12.34284 -0.012683 -0.011930 -0.001923
3.50567 11.66843 6.29911 -0.001603 0.001628 -0.006090
5.27789 11.61232 6.11335 0.001783 -0.000989 0.000023
4.53668 11.46981 7.72922 0.005412 -0.003982 -0.000495
9.19603 8.08091 9.41926 -0.001716 0.000118 0.000276
8.11395 9.21316 8.58014 -0.000350 -0.001211 -0.003279
7.51581 8.24614 9.94872 -0.005790 -0.001711 0.009346
13.40315 16.47707 4.03651 -0.000182 -0.003108 0.007906
14.27850 17.05813 2.61067 0.002402 0.004664 -0.010806
12.98364 0.93758 3.37988 0.001095 0.001616 -0.000758
13.69300 3.98621 6.20449 0.000388 0.005611 -0.000036
13.69041 4.79360 4.63534 -0.003383 0.003542 0.007520
12.91201 3.20167 4.80627 -0.005465 -0.005054 0.001099
15.83992 6.72712 7.02346 0.000645 0.005529 0.005635
11.02728 6.36323 8.15185 -0.010095 -0.018512 0.009205
0.69794 9.22439 8.95087 0.004388 0.010177 -0.003588
16.14869 11.90176 11.11223 -0.006535 0.013392 -0.047793
10.14798 9.20197 13.40918 0.000029 -0.009309 -0.002883
9.14859 6.45771 16.41335 0.006491 -0.018844 -0.023780
15.05317 6.95707 0.63745 0.027804 -0.015388 -0.012483
10.68844 7.74205 15.43765 0.013087 -0.007865 0.001946
12.06528 7.11416 14.47741 0.002538 0.010722 -0.009597
10.91193 5.97888 15.20851 -0.014021 -0.019837 0.004361
-----------------------------------------------------------------------------------
total drift: 0.074356 -0.074426 0.055728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3666040074 eV
energy without entropy= -2279.3902981378 energy(sigma->0) = -2279.37450205
d Force = 0.1228930E-04[ 0.977E-06, 0.236E-04] d Energy = 0.1275550E-04-0.466E-06
d Force =-0.5534658E-02[-0.555E-02,-0.552E-02] d Ewald =-0.5534375E-02-0.283E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.6119996E-03 (-0.6754643E-02)
number of electron 1204.0000373 magnetization
augmentation part 54.0291335 magnetization
free energy = -0.227936721139E+04 energy without entropy= -0.227939093610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1283312E-03 (-0.1675765E-03)
number of electron 1204.0000373 magnetization
augmentation part 54.0288599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
0.9124
free energy = -0.227936733972E+04 energy without entropy= -0.227939105642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2039940E-04 (-0.5287929E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0289896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
1.0378 1.7728
free energy = -0.227936731932E+04 energy without entropy= -0.227939103790E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6887421E-05 (-0.4105173E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0289896 magnetization
free energy = -0.227936731243E+04 energy without entropy= -0.227939103376E+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 -89.4978 2 -89.9758 3 -90.2874 4 -88.6718 5 -89.6450
6 -88.8989 7 -90.0162 8 -89.2643 9 -89.2500 10 -88.8343
11 -89.0625 12 -88.8639 13 -89.4144 14 -88.7312 15 -88.5840
16 -89.8716 17 -89.9101 18 -90.1427 19 -91.0128 20 -89.6079
21 -88.6574 22 -89.4823 23 -89.0112 24 -88.1922 25 -90.1265
26 -89.0532 27 -89.2936 28 -90.0631 29 -89.1004 30 -89.1681
31 -87.6764 32 -89.1435 33 -89.3302 34 -89.1575 35 -90.0101
36 -88.8446 37 -88.5525 38 -89.2855 39 -87.9750 40 -90.6539
41 -91.3747 42 -90.9554 43 -90.1128 44 -88.9925 45 -89.8638
46 -89.1907 47 -90.1182 48 -88.5518 49 -90.5023 50 -89.1529
51 -88.8864 52 -89.3165 53 -88.5552 54 -89.3644 55 -89.4607
56 -89.2804 57 -89.2346 58 -88.9755 59 -89.0375 60 -89.3975
61 -89.4650 62 -89.4777 63 -89.7176 64 -89.7843 65 -88.0731
66 -90.4184 67 -90.2099 68 -89.2951 69 -89.8217 70 -54.0417
71 -54.2462 72 -52.8372 73 -53.4221 74 -52.8561 75 -53.3240
76 -53.0816 77 -53.0721 78 -54.7481 79 -52.7251 80 -52.9699
81 -53.3648 82 -53.2351 83 -52.9039 84 -52.8416 85 -53.0885
86 -53.1990 87 -52.2490 88 -52.4764 89 -53.6589 90 -53.0851
91 -52.8026 92 -53.3781 93 -51.8811 94 -53.3807 95 -54.2113
96 -52.8642 97 -53.4212 98 -53.1027 99 -53.3613 100 -53.2687
101 -54.3868 102 -53.1382 103 -53.0870 104 -53.1452 105 -53.3652
106 -53.3451 107 -52.5672 108 -52.8774 109 -52.7183 110 -52.5311
111 -53.1339 112 -52.4151 113 -51.5943 114 -54.5332 115 -52.8369
116 -53.7425 117 -53.1774 118 -52.6489 119 -53.3525 120 -52.8769
121 -52.7870 122 -53.1551 123 -52.6494 124 -53.1160 125 -52.6302
126 -53.6041 127 -53.3903 128 -54.0704 129 -75.3037 130 -75.0415
131 -75.3033 132 -75.4281 133 -75.0657 134 -75.3773 135 -74.9159
136 -75.2306 137 -75.7042 138 -76.5081 139 -75.1799 140 -74.9329
141 -75.5669 142 -75.5555 143 -74.6250 144 -75.6771 145 -75.9748
146 -75.6522 147 -75.9770 148 -77.2816 149 -76.0915 150 -75.5439
151 -75.5272 152 -75.3325 153 -75.1260 154 -75.2097 155 -75.5454
156 -75.5418 157 -75.2841 158 -75.6317 159 -75.5720 160 -75.4307
161 -74.3845 162 -75.1594 163 -71.5310 164 -74.4244 165 -74.9867
166 -74.9896 167 -75.3291 168 -74.8400 169 -75.3978 170 -75.0126
171 -75.2456 172 -74.8929 173 -75.2566 174 -74.9257 175 -75.1480
176 -75.1310 177 -74.6722 178 -73.5083 179 -76.0596 180 -76.0052
181 -76.1049 182 -77.2572 183 -75.6418 184 -75.5346 185 -75.1850
186 -75.4004 187 -75.0834 188 -75.3801 189 -74.1861 190 -75.8391
191 -76.5067 192 -75.7207 193 -74.8905 194 -75.4996 195 -75.0251
196 -75.4019 197 -75.4692 198 -75.4143 199 -75.4979 200 -75.3630
201 -75.2716 202 -75.1194 203 -75.4788 204 -75.4066 205 -75.4337
206 -75.3598 207 -75.1738 208 -75.6265 209 -75.5892 210 -75.3816
211 -75.4251 212 -75.5160 213 -75.3688 214 -75.3309 215 -75.5255
216 -75.1652 217 -36.7691 218 -35.8222 219 -35.1527 220 -36.9773
221 -35.7627 222 -37.0724 223 -35.1551 224 -35.0524 225 -35.4553
226 -34.9222 227 -33.9985 228 -35.2859 229 -37.6123 230 -35.2302
231 -35.4297 232 -35.4135 233 -36.6530 234 -36.6405 235 -35.6117
236 -36.0091 237 -35.4105 238 -37.6623 239 -37.9831 240 -36.9237
241 -37.1758 242 -36.7134 243 -37.0831 244 -37.0174 245 -37.0293
246 -36.5782 247 -36.8062 248 -37.2222 249 -37.0877 250 -36.5687
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.020 0.002 0.000 4.277 0.003 0.001 7.975
0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
7.464 -3.314 0.129 -0.988 -1.035 -0.053 0.388 0.446
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0.129 -0.112 3.292 0.100 -0.258 -0.840 -0.021 0.056
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0.388 -0.209 -0.021 -0.936 -0.291 0.003 0.258 0.123
0.446 -0.327 0.056 -0.295 -1.325 -0.011 0.123 0.418
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5183.34470 -8310.25035 -4983.23663 708.28070 -1739.98598 949.46790
Hartree 13021.08179 10476.93021 12488.39923 443.64475 -1742.15224 458.62567
E(xc) -4966.77915 -4968.45813 -4965.52380 1.49903 0.60631 1.38610
Local -22790.84642-17165.36260-22379.24565 -1116.49805 3534.86760 -1332.98297
n-local -577.72243 -581.14728 -541.98750 -10.73739 -3.85781 6.75351
augment 254.62000 256.65874 245.88621 0.31230 -2.26725 -5.08463
Kinetic 19036.80337 19120.78027 18898.44516 -26.60087 -37.50189 -105.15154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5506542 -161.2122703 -227.6261075 -0.0995470 9.7087424 -26.9859609
in kB -62.4302993 -51.2057837 -72.3007821 -0.0316191 3.0837837 -8.5715391
external PRESSURE = -61.9789551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.186E+02 0.164E+02 0.271E+02 -.679E-12 0.568E-13 0.764E-12 0.186E+02 -.165E+02 -.270E+02 0.917E-02 -.483E-02 0.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68816 1.48030 17.06681 -0.003185 0.003634 0.004054
4.51680 1.48590 6.59123 -0.002356 -0.002359 -0.001737
16.88343 4.76542 0.68854 0.004448 -0.000902 0.001082
5.34782 4.13447 5.05466 0.002154 -0.011990 -0.002105
1.70436 1.81688 9.00481 0.002667 -0.002190 0.001147
4.82673 1.80818 13.45754 -0.001466 0.002516 0.002578
1.65094 4.67115 10.61177 0.002070 -0.001552 -0.006506
4.63871 4.62749 11.99218 -0.000115 0.000071 -0.004327
0.32359 7.88302 17.00668 -0.005484 -0.003264 0.006585
4.36428 7.13945 6.15041 0.000368 -0.001885 -0.003991
1.18807 10.23557 2.22992 -0.003929 -0.002987 -0.003860
4.23214 9.49841 3.76182 -0.005201 0.002360 -0.004793
1.49730 6.44539 7.93448 0.002185 0.000890 -0.002295
4.97291 6.84981 14.42515 0.001613 0.002443 -0.002253
5.11023 9.99069 13.85999 0.002129 -0.004576 -0.006910
1.41530 13.25495 0.05122 -0.000628 -0.006067 0.000974
4.52696 13.78856 7.05444 0.015208 -0.001704 0.006514
1.73040 15.88699 2.19576 -0.005357 -0.002412 -0.001149
4.17504 15.99461 4.65185 0.002268 -0.001789 0.000315
1.51099 14.59742 7.97933 -0.015698 -0.009580 -0.002463
4.46337 13.03687 14.78683 0.000942 -0.001579 0.001762
1.64824 16.18782 10.72457 -0.002953 -0.000184 -0.002274
4.68707 15.87698 12.37506 -0.002844 0.004251 -0.004555
6.91401 2.12188 15.69467 0.012129 -0.001162 -0.010072
9.98772 1.62032 6.54184 0.000966 0.000667 0.002893
7.07361 5.24970 2.94533 -0.012786 0.000725 0.002904
9.75911 4.08261 4.28133 0.000254 -0.001028 0.005622
7.27541 1.47215 8.43251 -0.001769 0.001241 0.002050
9.88626 2.06251 14.61829 0.000581 -0.001983 -0.006110
7.53417 4.35358 9.99607 0.001261 0.000497 -0.003531
9.81801 4.39687 12.43769 0.002602 -0.009722 -0.015873
7.24109 7.01602 0.32942 -0.002533 -0.006994 -0.000634
10.00138 7.37293 5.65922 0.000182 -0.003730 0.005827
7.01001 9.90323 2.01752 -0.001902 0.005565 -0.001558
9.76465 10.19468 3.88732 -0.002920 0.001904 0.003494
7.66790 6.87164 7.90176 -0.004134 0.001448 -0.003513
7.66888 11.19287 11.31930 0.002212 0.007345 0.000574
10.30039 11.39789 12.86277 0.005195 -0.002956 -0.001710
7.21667 12.20878 16.60749 0.007500 0.000846 -0.002122
10.27978 13.27179 6.58907 0.000615 -0.001121 -0.000912
7.15947 15.98567 3.33428 0.002302 0.002880 -0.001435
10.03326 16.00916 4.69936 -0.001841 0.002161 0.001733
7.50549 13.66179 8.61850 0.009182 0.000850 0.005068
10.26245 13.81070 14.77431 -0.005929 -0.001410 0.011570
7.39837 16.15802 10.60494 -0.001917 0.003215 0.001120
9.62719 16.52659 13.01444 -0.000702 0.003037 -0.000675
12.34326 1.18337 16.71984 -0.002292 0.002172 0.007675
15.97397 1.35272 7.52958 0.006847 0.000385 -0.005060
14.07708 3.28546 1.48992 -0.001627 0.003672 0.000509
15.39410 3.03150 4.65651 -0.000104 0.005568 -0.003222
12.92105 1.82985 8.96335 0.001516 -0.000855 -0.004298
15.46054 0.18943 15.57644 0.008593 0.006155 0.001001
13.03833 3.89728 11.43471 0.012525 0.003810 0.002681
15.91225 5.05481 12.26748 0.003926 0.005508 -0.005334
13.28540 8.05475 16.96524 0.006527 0.001408 0.003130
17.01242 5.55860 5.57977 0.002625 -0.002261 -0.006609
12.16064 10.58668 1.54000 -0.001016 -0.008156 0.006047
16.82443 10.34788 5.16339 0.007706 0.007925 -0.000271
15.31552 8.20823 14.39427 0.003382 -0.007693 0.004690
12.39262 12.17084 11.09745 -0.003892 0.002017 -0.002067
14.95789 11.30649 12.94209 0.008125 -0.005198 0.004016
12.66186 13.60397 16.83065 0.001106 -0.003228 0.005403
16.07109 13.11749 6.80115 -0.000288 -0.000433 0.002877
11.99443 16.29237 2.01771 0.003598 -0.000651 0.006209
14.39323 13.45569 4.31130 0.005256 -0.009901 0.002966
13.21158 13.28849 8.49045 -0.002634 0.000213 0.014594
15.69681 13.32180 15.27585 -0.000320 -0.002161 -0.000411
13.68108 15.80436 10.68086 0.003558 0.002768 0.003903
16.22575 15.99059 12.73738 0.009430 -0.002998 -0.003962
1.37191 0.57045 1.55344 -0.003143 0.000762 0.002838
0.91274 3.41622 0.01589 0.001262 -0.011861 -0.003022
4.04984 5.44016 5.37827 0.003007 0.007718 -0.002290
3.23032 2.15147 7.87240 -0.006035 0.000992 -0.002054
5.83388 5.03487 10.58554 -0.008221 0.002202 0.000152
17.07331 9.15949 1.25808 0.002138 0.006742 -0.005265
2.80758 9.22045 2.49852 0.001387 -0.001088 -0.003926
2.84960 7.57107 7.26823 -0.011420 -0.002099 0.001571
17.16524 8.43265 9.18111 0.006770 0.005475 0.002544
4.02381 11.57055 13.55792 0.002104 -0.000380 -0.002742
6.47923 10.14076 12.44600 0.011021 0.001531 -0.000995
16.97333 8.54583 15.28138 -0.002794 -0.005443 0.001564
1.48210 12.03349 1.55397 -0.006917 -0.002699 0.001034
4.85773 14.82168 14.00065 -0.009908 0.000683 -0.000510
3.18734 15.34445 11.36960 0.010698 -0.000739 0.001335
3.08078 12.98949 16.24646 0.000118 -0.004146 -0.000463
10.50291 5.78682 4.72033 -0.001124 -0.012307 -0.002055
11.53858 4.98627 11.73040 -0.006447 -0.001278 0.004478
8.57550 2.94115 15.59613 -0.012881 0.003911 -0.002172
10.18927 11.48802 5.56875 0.005404 -0.001938 -0.003454
5.84184 7.28904 7.40031 -0.009761 0.001331 0.000908
6.52563 6.76470 15.63893 0.002786 -0.007537 -0.000996
6.93108 12.28302 9.86566 0.001489 0.003746 -0.000465
8.85486 12.90479 15.55063 0.006730 0.008422 -0.000667
15.85874 1.47945 5.61661 0.006728 -0.000013 -0.001703
15.30458 2.58140 2.73995 0.004289 -0.006911 0.003571
14.68073 2.35861 8.42614 -0.005674 -0.003737 -0.000518
11.66506 2.04367 7.42411 -0.002876 -0.003471 0.000963
12.71641 0.16091 9.91265 -0.002482 0.008815 -0.000394
15.42391 6.37543 13.67430 0.002356 -0.002461 0.001065
13.58647 0.40496 15.54830 0.006790 0.004521 -0.001163
11.78512 7.02094 7.69333 -0.004150 -0.001274 0.005467
14.71307 9.43873 13.06346 0.000796 0.002042 0.000838
11.82444 11.96799 0.26499 0.003077 0.009763 0.002305
15.63247 14.31230 5.45516 -0.008228 0.004264 -0.006220
12.68383 14.67852 1.28310 0.003587 -0.002421 -0.001774
16.44150 14.42488 13.83275 -0.001018 -0.005722 0.000815
6.82404 4.18120 6.15371 0.005745 0.001633 0.001960
3.48834 2.12621 14.69290 -0.000041 0.005206 0.002946
3.46013 6.41144 15.41801 -0.001747 0.007036 -0.001429
4.75611 9.81445 15.72424 0.005373 0.006914 0.001325
1.42988 15.81901 6.58225 0.005891 0.004427 -0.002862
7.11565 6.84379 3.86126 -0.001423 0.000433 0.004812
7.68773 10.50297 15.86978 0.000843 -0.009090 0.006821
7.46082 15.86879 1.55122 0.002459 0.000145 -0.000933
15.62121 16.76321 8.07378 0.003168 0.004457 0.002106
13.09037 4.78365 1.85781 -0.005912 0.005270 0.002573
15.95591 16.04039 16.82903 -0.002257 -0.005889 -0.000861
13.36668 2.63462 12.76978 0.000990 -0.003916 0.002964
0.57792 6.58926 4.24057 -0.002470 0.000551 -0.003589
15.22691 9.43741 4.88089 0.005852 0.007025 0.002608
11.09095 13.50311 10.78192 -0.002851 0.006975 -0.007758
15.27356 13.05809 2.70666 0.000790 -0.000693 -0.001921
12.89696 15.29998 12.30047 -0.007304 -0.002346 -0.000567
4.45922 11.96911 6.75049 0.004574 -0.000455 -0.001750
8.16540 8.22706 9.06315 -0.005389 -0.001978 0.002297
13.30108 17.05762 3.11030 0.000423 -0.002053 -0.001292
13.76895 3.81338 5.12517 -0.001656 0.002649 0.000623
11.43219 6.93392 15.36204 0.002069 -0.012279 0.002617
4.68525 2.63719 5.41709 -0.003777 0.001448 -0.009652
5.79990 4.29078 3.44892 0.000335 -0.007495 -0.001144
0.36800 1.70331 8.04694 0.001024 0.005496 0.000964
1.82047 0.52390 10.02772 0.001291 0.001512 0.001251
4.79022 3.02719 12.35708 0.002759 0.005317 -0.005297
1.54347 3.14818 9.99165 0.000370 0.001410 0.002359
5.00210 5.62961 13.25702 0.000212 0.002667 0.001508
3.00449 4.81799 11.55230 -0.003730 -0.000349 -0.002018
16.33840 1.43505 16.31442 0.004007 0.002983 -0.003120
16.84034 6.30783 0.10203 -0.002418 0.000561 0.006192
4.35115 8.28006 4.90550 0.000803 0.002343 0.003058
5.66175 9.70717 2.97832 -0.000107 0.001859 0.004797
0.98324 5.35497 6.79519 -0.007413 0.000364 -0.003081
1.89214 5.69282 9.33362 -0.004576 -0.000819 0.002032
4.81978 8.30286 13.58949 0.003687 0.002092 0.000750
0.11710 7.35429 8.19702 -0.012458 -0.004140 -0.000553
4.33158 14.67083 5.62024 -0.004317 0.004986 -0.000416
1.69905 14.75572 0.95545 0.000175 -0.001632 -0.000342
4.09309 0.15026 5.64725 0.002237 -0.001712 -0.000333
5.67327 16.07181 3.85201 -0.000878 -0.003247 0.002051
3.06245 15.91785 3.38524 -0.000345 0.001230 -0.002050
3.13613 14.10459 7.96021 -0.000637 0.001912 -0.005324
0.28239 13.47843 7.69629 0.002080 -0.002236 -0.000022
1.16838 15.18904 9.47561 0.000290 -0.001529 -0.000066
4.58648 0.33545 12.77278 0.000003 0.002469 0.001948
5.97840 15.73958 11.31295 -0.004633 -0.003451 0.002230
17.05944 13.20412 16.34727 -0.001484 0.001599 0.001271
9.68038 2.91293 5.50578 0.005468 -0.005949 0.002798
8.41108 4.31138 3.34366 -0.000645 0.005011 -0.009910
8.65338 1.36616 7.49284 0.003051 -0.001860 0.002016
5.94916 1.25078 7.42710 -0.002740 -0.001727 -0.001538
7.25422 0.32330 9.61145 0.001174 -0.002132 -0.003276
10.20121 2.88875 13.23014 0.000309 0.008681 0.003358
7.23279 2.92112 9.17939 0.003128 -0.002775 0.003045
9.19650 5.41095 13.46511 -0.006135 0.002630 0.005811
8.76486 4.12914 11.06088 -0.004119 -0.000618 0.000139
6.29348 1.80969 14.19407 -0.005445 -0.002936 0.002521
6.89313 5.69909 1.34954 0.003408 -0.000549 0.000635
9.86946 8.71870 4.68064 -0.005220 -0.000727 -0.000777
7.05684 8.44137 1.17184 0.001727 0.000472 -0.002931
10.94603 10.36660 2.69592 -0.004467 0.004547 0.001339
8.31319 10.12121 3.09408 -0.002560 0.005433 -0.002815
8.68519 7.00158 6.58582 -0.006134 -0.001743 -0.002439
7.89497 5.45811 8.76743 0.002262 0.002619 -0.001704
10.16881 10.07762 13.82827 0.003093 -0.007801 -0.001066
10.90264 12.64921 13.72850 0.000981 0.002088 -0.006283
11.37675 10.98377 11.66007 -0.004416 0.007491 -0.005107
8.85012 11.89691 12.25484 0.015609 -0.002841 0.001342
8.87099 6.94369 0.05843 0.005527 -0.010261 -0.005026
6.90157 11.21313 1.08623 -0.011861 -0.000803 -0.003828
10.32316 14.64095 5.57323 -0.000484 0.002738 -0.001945
10.20472 0.23251 5.57453 0.005318 -0.000662 0.000499
10.74010 16.05788 3.18738 0.001721 0.000555 -0.005338
8.36026 15.95416 4.36758 0.003160 0.006366 0.001965
8.87384 13.39727 7.58787 0.005905 -0.001814 -0.005143
6.06285 14.04225 7.74458 -0.003583 0.003363 -0.001609
9.83311 15.11805 13.83999 -0.006071 -0.002132 -0.004192
7.87199 14.94472 9.58514 0.001493 0.000664 -0.001759
9.36431 0.55106 14.14667 0.001682 -0.005780 -0.002570
8.46006 16.39023 11.84443 -0.001959 0.000054 0.004226
5.83701 12.67305 15.63651 0.002816 -0.001132 0.004358
11.65190 0.22079 0.75830 -0.005715 -0.005621 0.002235
13.24250 2.31601 0.49425 0.000188 -0.000610 -0.003090
16.62681 4.12241 4.87211 0.005265 -0.000649 0.002685
12.65057 3.07326 10.03762 -0.004900 -0.000134 -0.003746
0.22361 5.11097 11.38989 -0.003061 0.001001 -0.001656
14.54135 4.76404 11.34498 0.003360 0.003932 0.000336
11.19080 1.83059 15.72826 0.001735 0.003642 0.000472
14.30712 7.48647 0.97764 -0.009753 0.004395 0.003585
12.48736 9.29027 0.54385 0.006788 -0.004628 0.002397
16.47756 11.71936 6.02909 0.007177 0.000733 0.002582
0.44839 10.55995 3.71468 0.005317 -0.001765 -0.001814
15.63017 6.17477 6.23643 0.005558 0.011172 0.021166
11.24414 7.82666 6.64892 0.013348 -0.002880 -0.000610
15.32248 11.92639 14.44405 -0.004782 -0.002782 0.008502
16.31178 11.59351 12.01829 0.000804 0.004041 -0.022126
13.69973 12.08158 12.14830 0.008749 0.002224 0.006778
14.15180 8.38890 15.60073 0.004651 0.005260 -0.001309
12.23102 6.86586 16.55549 -0.009299 0.004011 -0.001082
14.62705 12.97896 7.66180 0.003457 -0.003756 0.000532
11.78144 13.36835 7.50257 0.001198 -0.003932 -0.000692
13.01210 12.02121 9.54947 -0.002897 0.005353 0.004500
13.56892 14.63958 9.42690 -0.001084 0.002613 -0.000012
15.93384 17.12671 13.95552 -0.000750 -0.007081 -0.003113
0.53017 16.23994 11.96138 0.001433 -0.000388 0.001244
15.20835 16.04243 11.39964 0.000533 -0.000680 -0.002954
14.24866 13.55566 16.15703 -0.005319 0.000388 -0.001712
11.60034 14.21385 15.70826 0.005109 0.001663 0.001854
16.93905 4.84514 2.16766 -0.004676 -0.002394 0.003041
1.65204 0.97771 16.06671 -0.001829 -0.005958 0.001190
3.96583 10.75173 4.49673 -0.011997 0.002602 0.004712
0.24284 8.00277 10.18759 -0.006484 -0.003614 -0.007279
1.77965 7.63161 17.04556 -0.007184 -0.009400 0.008116
16.13383 8.81283 9.16920 0.006295 -0.009590 0.002701
7.00220 0.82472 16.44434 0.008851 0.001377 0.003586
5.94917 2.98618 16.45052 -0.004024 0.001795 -0.003002
10.73763 3.45157 3.34421 0.007096 -0.003476 0.008270
8.39113 10.12963 10.58288 0.004128 0.003779 0.002953
7.08884 13.37879 0.42181 -0.001708 0.000376 -0.001360
10.84001 16.88784 12.26554 -0.003279 -0.006358 -0.007474
15.39522 4.16989 0.47104 -0.008798 0.002241 0.000351
16.13893 3.84616 13.11295 0.007000 -0.005143 -0.003272
0.63749 9.54981 6.01627 0.001215 -0.004107 -0.007856
13.37582 10.79422 2.37097 -0.006622 -0.004572 -0.003088
12.17782 7.68828 8.47480 0.007103 0.004278 -0.003262
12.61688 6.40095 7.31512 -0.007951 0.008130 -0.001401
13.20461 14.33606 4.12040 -0.001864 0.005598 0.001047
0.60240 15.53976 3.10194 -0.003916 0.001055 0.007555
13.84816 12.20440 4.91308 0.001700 0.004735 0.006225
0.91727 1.01875 2.45930 -0.000061 -0.001012 -0.009064
1.88073 3.64269 0.50303 -0.000310 -0.008348 -0.001285
3.28201 4.97641 6.01900 -0.001422 0.000661 0.002780
2.81302 3.01040 7.30699 -0.000594 -0.002497 0.004575
6.01966 6.11882 10.70623 -0.003666 0.001943 0.002711
16.26655 9.82466 0.90114 0.001112 -0.002350 0.005874
2.44893 8.18174 2.62447 0.005848 -0.003615 0.004547
2.26642 8.30177 6.67477 -0.004616 -0.000847 0.002136
2.95032 11.36439 13.72193 0.000194 0.008432 0.000565
5.84735 9.63336 11.68067 0.004772 -0.003651 -0.003280
0.62994 8.17894 14.59758 -0.005569 0.000593 0.004261
0.88773 12.59534 2.29768 0.002251 0.000785 -0.001753
5.93142 14.89899 14.26316 -0.006220 0.001579 0.008919
2.76351 14.47301 11.90430 0.005616 -0.004004 0.000710
3.13959 11.88990 16.39261 -0.004047 -0.000939 -0.011307
10.77022 6.12764 3.69915 0.003749 -0.000215 -0.005946
11.33449 5.51994 10.78410 -0.004576 -0.001625 0.005463
8.47731 3.92727 15.09315 -0.006541 0.004002 0.001123
11.23948 11.14877 5.67428 -0.001035 -0.002695 -0.007823
5.89167 8.39421 7.50960 -0.003455 -0.000021 -0.003962
6.84527 5.71053 15.49577 -0.000316 -0.002107 0.004450
6.46977 11.48148 9.25365 -0.007508 -0.001741 -0.005147
9.43563 11.96989 15.66522 -0.009116 0.005889 -0.004601
16.82857 1.13130 5.21478 -0.000920 -0.000250 0.001733
15.22998 1.48693 2.67717 -0.000739 -0.004309 0.004230
14.58764 3.38564 8.03514 -0.005357 -0.003135 0.002709
12.35463 1.84033 6.57941 0.000075 0.001005 0.003115
12.01706 16.75927 9.30234 -0.004224 0.005003 -0.004391
15.94084 5.87151 14.51821 -0.003615 -0.000619 -0.004150
13.37192 0.94327 14.60924 0.001265 0.002664 0.000152
13.62156 9.25376 13.06561 -0.004826 0.007420 -0.001861
11.62192 11.39118 16.49298 -0.003540 0.003286 -0.000199
15.19464 15.22819 5.87241 0.001133 0.002479 -0.000389
12.44896 13.92211 2.05299 -0.005356 0.001816 0.000092
16.73771 13.60144 13.15476 -0.004325 0.001736 0.002133
2.37862 1.04249 1.51397 0.001598 -0.001944 0.000613
1.06236 3.64780 16.09387 -0.005389 0.001043 0.000355
3.54445 5.63419 4.41676 0.000088 0.003112 0.002117
3.93703 2.62159 8.58641 -0.001595 0.003691 0.002059
5.24824 4.95596 9.64872 0.001253 -0.000485 -0.000729
16.59764 8.57760 2.06844 0.002088 0.003039 0.004223
3.30086 9.22248 1.50609 0.002451 -0.002617 0.004090
3.23203 8.15630 8.12442 -0.006104 -0.001890 0.005640
4.11962 11.92740 12.51895 0.000689 0.004158 -0.000944
7.20729 9.34420 12.70223 -0.000817 -0.001359 -0.003405
17.06649 9.64642 15.35951 -0.004813 -0.002567 -0.001579
2.52724 12.22595 1.87467 -0.000657 -0.003477 0.004243
4.36473 15.49162 14.73591 -0.004439 0.003346 -0.004191
3.63209 14.91072 10.45506 0.001511 0.002622 0.000062
3.72846 13.36694 17.06622 -0.001075 -0.001129 0.001999
11.48080 5.54090 5.17882 -0.001277 0.000803 -0.003889
11.80833 5.77388 12.45687 -0.005490 0.005682 0.001021
8.91601 3.11905 16.62987 -0.001352 0.000902 -0.001317
9.65356 10.88520 6.32705 -0.000783 -0.001646 0.005235
5.31265 6.98700 8.32873 -0.001436 -0.003032 0.004401
7.31393 7.31811 15.09116 0.005704 0.000630 -0.006274
6.06422 12.84003 10.27747 0.005487 -0.001877 -0.005012
8.32364 12.72393 14.58914 -0.004117 -0.006847 0.000145
15.13059 0.69486 5.33588 -0.002990 -0.002970 -0.003222
16.32141 2.81350 2.37698 -0.000505 -0.000974 -0.002379
15.13051 2.50359 9.42919 -0.000414 0.000257 -0.000881
11.60286 3.15140 7.43187 0.000084 -0.001512 -0.008578
12.11732 0.51785 10.77485 0.001825 0.002275 -0.002767
14.37579 6.01744 13.76787 -0.004935 0.002667 0.005519
13.26684 16.52575 15.35262 0.004570 -0.003008 -0.001627
15.06359 9.05934 12.08616 -0.000279 0.002253 0.004277
10.84345 12.41216 0.53277 0.000380 0.005591 -0.002519
16.51293 14.59566 4.85926 -0.000554 0.005181 -0.002153
13.75814 14.87592 1.45747 0.000173 -0.000498 -0.006150
0.25039 14.69528 14.29231 0.001715 -0.001888 0.004013
6.50540 4.21278 7.20126 -0.002649 -0.007416 0.002374
7.39774 3.25771 6.01805 -0.002607 0.002008 0.007378
7.50566 5.01986 5.98630 0.003764 0.005463 -0.004220
3.58446 3.13825 15.11155 0.003644 0.006148 0.005292
2.49856 2.03488 14.22344 0.000922 -0.003284 0.000440
3.54367 1.40760 15.52078 0.002580 0.001294 -0.002198
3.36442 7.05903 16.29587 0.004015 0.007657 0.000608
2.53377 6.46111 14.82731 0.000417 0.002909 -0.006491
3.58427 5.37899 15.78224 0.001535 0.006297 -0.005085
5.19572 8.92409 16.18738 0.000756 0.005827 -0.003614
4.94989 10.67373 16.36720 0.011256 0.002772 0.001249
3.66117 9.64965 15.68267 0.005185 -0.005832 -0.001797
0.43261 16.22063 6.39382 -0.000190 -0.002854 -0.006836
2.11322 16.65818 6.75085 0.007194 0.007612 0.003807
1.74418 15.29622 5.66602 -0.006092 -0.004245 0.002021
6.25229 7.44169 3.55538 0.001708 -0.003644 0.003018
7.10376 6.75412 4.94932 -0.004358 -0.001771 0.002462
8.00664 7.42088 3.58028 0.006314 0.002032 -0.004224
7.00120 9.70754 16.14893 -0.000848 -0.003922 0.002997
7.80458 10.52725 14.77934 0.009151 0.004867 0.002261
8.66801 10.21431 16.28044 0.005876 0.003043 -0.005359
7.27974 14.81160 1.21133 -0.006934 -0.000714 0.000287
6.76955 16.51784 0.99471 0.002917 -0.003478 0.002783
8.50101 16.13356 1.32215 0.001244 0.005517 -0.000826
16.23385 15.95443 7.67862 -0.002598 0.000348 0.003144
15.72868 16.73226 9.16812 0.005899 -0.002513 0.001229
14.57071 16.53800 7.83837 0.003246 0.001617 -0.004964
12.25580 4.44469 2.49462 -0.009340 0.001841 -0.000117
13.65225 5.56556 2.38206 0.003557 0.002520 -0.002458
12.66328 5.21115 0.93754 -0.001956 0.000135 0.002462
17.01571 15.76429 16.79432 0.000754 0.000965 0.006859
15.34416 15.13915 16.85299 -0.004108 -0.004092 -0.001481
15.79011 16.54793 0.64509 0.007125 -0.000639 -0.002867
14.29020 2.06869 12.57859 -0.000808 0.003726 0.004116
13.46214 3.12560 13.75044 0.011014 -0.001198 0.000007
12.51235 1.94763 12.82410 -0.001748 -0.009428 -0.003758
0.95535 7.53735 4.64801 0.001467 -0.001726 0.009726
1.41184 6.08088 3.73539 -0.007745 -0.001730 0.000886
16.96284 6.86753 3.48792 -0.001733 -0.008297 -0.004311
14.60480 9.94923 4.13177 0.008547 0.002198 0.001569
15.39605 8.40829 4.53605 0.001150 0.006260 0.000704
14.64659 9.38058 5.81404 0.001202 0.003087 0.005194
11.39577 14.40681 10.25417 0.001183 0.004554 0.003682
10.42954 12.94714 10.09572 -0.006921 0.003518 0.002330
10.48095 13.78905 11.64106 0.000870 0.001196 -0.002737
15.73096 13.95656 2.26703 0.006895 0.005701 -0.000686
16.08119 12.34829 2.93349 -0.009655 0.007356 0.001815
14.62986 12.59124 1.95269 -0.004927 -0.006767 0.003167
13.45645 14.44792 12.71162 -0.000909 0.003870 -0.000525
13.06989 16.15998 12.96612 0.008021 0.003736 0.003413
11.84052 15.06447 12.34269 -0.001418 -0.009761 -0.001287
3.50584 11.66884 6.29897 0.002330 0.001846 -0.003949
5.27813 11.61203 6.11326 0.002012 0.000190 -0.000436
4.53698 11.46962 7.72914 0.004526 -0.002418 -0.002463
9.19592 8.08069 9.41928 -0.004578 0.000727 -0.000973
8.11369 9.21304 8.58011 0.000417 -0.003153 -0.001819
7.51567 8.24625 9.94894 -0.004546 -0.002353 0.007273
13.40329 16.47703 4.03658 -0.000853 -0.000207 0.003067
14.27836 17.05801 2.61030 -0.000394 0.005703 -0.008367
12.98346 0.93766 3.37985 0.002223 -0.002450 -0.002420
13.69292 3.98642 6.20460 0.000479 0.005395 -0.000299
13.68986 4.79394 4.63554 -0.002188 0.004664 0.006367
12.91199 3.20177 4.80635 -0.004281 -0.003913 0.001976
15.83990 6.72741 7.02379 -0.002411 -0.008024 -0.013437
11.02723 6.36291 8.15217 -0.007087 -0.014519 0.005940
0.69786 9.22448 8.95079 0.002730 0.007373 -0.002937
16.14858 11.90181 11.11168 0.004289 -0.006189 0.009758
10.14798 9.20173 13.40912 0.000077 -0.005236 -0.001814
9.14872 6.45726 16.41297 -0.002675 -0.002776 0.002258
15.05369 6.95688 0.63739 0.011631 -0.004098 -0.005279
10.68855 7.74203 15.43769 0.008559 -0.002426 0.002778
12.06524 7.11429 14.47715 0.000286 0.009960 -0.004144
10.91195 5.97856 15.20883 -0.006245 -0.003587 0.005213
-----------------------------------------------------------------------------------
total drift: 0.085173 -0.068331 0.063491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3673124307 eV
energy without entropy= -2279.3910337595 energy(sigma->0) = -2279.37521954
d Force = 0.6920689E-03[ 0.342E-03, 0.104E-02] d Energy = 0.7084233E-03-0.164E-04
d Force = 0.5562736E+00[ 0.556E+00, 0.557E+00] d Ewald = 0.5562735E+00 0.820E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000708 1 .order -0.000692 -0.001042 -0.000342
(g-gl).g = 0.234E-02 g.g = 0.230E-02 gl.gl = 0.628E-02
g(Force) = 0.230E-02 g(Stress)= 0.000E+00 ortho = 0.229E-04
gamma = 0.37244
trial = 0.45164
opt step = 0.67188 (harmonic = 0.67188) maximal distance =0.00107496
next E = -2279.367379 (d E = -0.00078)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7034201E-04 (-0.1619045E-02)
number of electron 1204.0000373 magnetization
augmentation part 54.0286211 magnetization
free energy = -0.227936738966E+04 energy without entropy= -0.227939112704E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3115842E-04 (-0.4205181E-04)
number of electron 1204.0000373 magnetization
augmentation part 54.0284851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
0.9281
free energy = -0.227936742082E+04 energy without entropy= -0.227939115437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.5288079E-05 (-0.1259708E-05)
number of electron 1204.0000373 magnetization
augmentation part 54.0284851 magnetization
free energy = -0.227936741553E+04 energy without entropy= -0.227939115043E+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 -89.4982 2 -89.9752 3 -90.2866 4 -88.6717 5 -89.6443
6 -88.8992 7 -90.0165 8 -89.2646 9 -89.2500 10 -88.8343
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16 -89.8723 17 -89.9106 18 -90.1429 19 -91.0133 20 -89.6078
21 -88.6578 22 -89.4819 23 -89.0111 24 -88.1923 25 -90.1263
26 -89.0531 27 -89.2932 28 -90.0625 29 -89.1003 30 -89.1674
31 -87.6758 32 -89.1432 33 -89.3301 34 -89.1574 35 -90.0105
36 -88.8443 37 -88.5519 38 -89.2856 39 -87.9746 40 -90.6546
41 -91.3745 42 -90.9555 43 -90.1128 44 -88.9920 45 -89.8629
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61 -89.4648 62 -89.4791 63 -89.7172 64 -89.7850 65 -88.0737
66 -90.4189 67 -90.2105 68 -89.2949 69 -89.8217 70 -54.0422
71 -54.2465 72 -52.8373 73 -53.4219 74 -52.8559 75 -53.3244
76 -53.0818 77 -53.0713 78 -54.7485 79 -52.7250 80 -52.9688
81 -53.3653 82 -53.2360 83 -52.9044 84 -52.8412 85 -53.0893
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96 -52.8642 97 -53.4212 98 -53.1029 99 -53.3613 100 -53.2684
101 -54.3867 102 -53.1378 103 -53.0876 104 -53.1455 105 -53.3670
106 -53.3456 107 -52.5671 108 -52.8778 109 -52.7188 110 -52.5310
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276 -37.1860 277 -36.8252 278 -37.2274 279 -36.9536 280 -37.0509
281 -36.5016 282 -36.6094 283 -37.2381 284 -37.0826 285 -36.7448
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316 -36.6527 317 -36.3225 318 -36.1886 319 -36.5078 320 -37.0614
321 -36.9642 322 -37.1411 323 -36.3378 324 -36.4420 325 -36.4127
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331 -38.0339 332 -36.8586 333 -36.7114 334 -36.8323 335 -37.5746
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371 -39.1950 372 -36.7022 373 -37.0048 374 -39.7373 375 -39.5650
376 -38.9398 377 -39.7325 378 -36.3388 379 -36.4977 380 -36.2042
E-fermi : 0.7921 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5183.59765 -8310.27793 -4983.22699 707.18543 -1740.02143 949.52176
Hartree 13020.87717 10477.04326 12488.30521 443.41179 -1742.19574 458.66637
E(xc) -4966.77262 -4968.45088 -4965.51781 1.49785 0.60592 1.38641
Local -22790.38154-17165.48753-22379.17856 -1115.28619 3534.93413 -1333.08153
n-local -577.71078 -581.13635 -541.95191 -10.80959 -3.85554 6.74926
augment 254.61664 256.65664 245.88223 0.31968 -2.26633 -5.08440
Kinetic 19036.77225 19120.74972 18898.39567 -26.32915 -37.48614 -105.14913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.5596596 -161.2661908 -227.6552765 -0.0101755 9.7148728 -26.9912438
in kB -62.4331597 -51.2229105 -72.3100471 -0.0032321 3.0857309 -8.5732171
external PRESSURE = -61.9887058 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.185E+02 0.163E+02 0.271E+02 -.120E-11 0.369E-12 -.345E-12 0.186E+02 -.164E+02 -.270E+02 0.479E-02 0.155E-01 0.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68823 1.48025 17.06683 -0.005935 0.004641 0.002122
4.51677 1.48598 6.59123 -0.000054 -0.003502 -0.002058
16.88366 4.76526 0.68871 -0.002741 0.004255 -0.003853
5.34787 4.13447 5.05469 0.000474 -0.014138 -0.004097
1.70439 1.81692 9.00485 0.002362 -0.004734 -0.000930
4.82678 1.80827 13.45756 -0.003055 -0.000620 0.001475
1.65094 4.67121 10.61178 0.000007 -0.005107 -0.009611
4.63861 4.62750 11.99220 0.003188 -0.000461 -0.007617
0.32363 7.88325 17.00670 -0.007906 -0.012096 0.008444
4.36426 7.13948 6.15037 0.000420 -0.003924 -0.003054
1.18812 10.23556 2.22992 -0.007351 -0.003777 -0.005302
4.23212 9.49851 3.76193 -0.007179 -0.000410 -0.008042
1.49712 6.44529 7.93447 0.005167 0.004217 -0.004692
4.97288 6.84981 14.42518 0.004235 0.004512 -0.005807
5.11021 9.99079 13.85999 0.004153 -0.007770 -0.008858
1.41529 13.25476 0.05123 -0.000825 -0.002302 0.000588
4.52707 13.78853 7.05443 0.013778 -0.000413 0.008292
1.73037 15.88703 2.19579 -0.005430 -0.003224 -0.000693
4.17504 15.99453 4.65183 0.003020 0.003292 0.002374
1.51093 14.59753 7.97930 -0.016278 -0.012498 -0.001429
4.46334 13.03705 14.78696 0.000544 -0.006514 -0.000413
1.64820 16.18782 10.72458 -0.002191 -0.000191 -0.003246
4.68709 15.87705 12.37510 -0.003061 0.002222 -0.007497
6.91385 2.12191 15.69470 0.017947 -0.001798 -0.012568
9.98773 1.62025 6.54182 0.001847 0.002954 0.004182
7.07364 5.24967 2.94542 -0.013684 0.001909 -0.000347
9.75909 4.08239 4.28123 0.003754 0.003870 0.009049
7.27546 1.47210 8.43250 -0.002656 0.002271 0.002768
9.88629 2.06262 14.61811 -0.000288 -0.005365 -0.001514
7.53416 4.35365 9.99610 0.003149 -0.002141 -0.004991
9.81788 4.39686 12.43782 0.006818 -0.013543 -0.024852
7.24115 7.01600 0.32937 -0.006121 -0.006879 0.001828
10.00143 7.37295 5.65923 -0.003040 -0.005935 0.005882
7.00989 9.90324 2.01749 -0.001505 0.008750 -0.002855
9.76461 10.19480 3.88744 -0.005644 0.000164 -0.000243
7.66775 6.87171 7.90176 -0.001563 -0.002429 -0.002887
7.66903 11.19292 11.31920 -0.000394 0.005930 0.003929
10.30049 11.39788 12.86283 0.004266 -0.004879 -0.006970
7.21668 12.20883 16.60746 0.008409 -0.000093 -0.001094
10.27989 13.27175 6.58904 -0.001162 0.000180 -0.000429
7.15950 15.98573 3.33429 0.003291 0.002464 -0.003347
10.03330 16.00926 4.69942 -0.002492 0.000823 -0.000239
7.50546 13.66184 8.61841 0.011841 0.000233 0.008930
10.26249 13.81066 14.77424 -0.012426 -0.002050 0.013476
7.39832 16.15796 10.60491 -0.001229 0.006436 0.003015
9.62711 16.52648 13.01444 -0.000288 0.004605 -0.001224
12.34322 1.18328 16.71987 -0.001677 0.006908 0.005907
15.97402 1.35278 7.52958 0.008668 -0.001271 -0.006013
14.07702 3.28546 1.49012 -0.002691 0.004090 -0.003790
15.39423 3.03153 4.65648 -0.003275 0.004500 -0.002681
12.92102 1.82988 8.96331 0.002551 -0.000189 -0.002254
15.46068 0.18949 15.57643 0.006315 0.005509 0.000237
13.03813 3.89724 11.43478 0.020888 0.006416 0.002600
15.91232 5.05485 12.26763 0.000771 0.003769 -0.010169
13.28545 8.05472 16.96527 0.007597 0.002261 0.002769
17.01244 5.55862 5.57962 0.002371 -0.004268 -0.001179
12.16052 10.58672 1.53995 0.001205 -0.011656 0.008113
16.82456 10.34795 5.16343 0.006926 0.007384 -0.000793
15.31552 8.20818 14.39432 0.003351 -0.008735 0.003816
12.39266 12.17085 11.09756 -0.005073 0.004451 -0.006046
14.95804 11.30651 12.94209 0.001008 -0.007493 0.007092
12.66192 13.60406 16.83072 -0.003897 -0.005580 0.002396
16.07096 13.11742 6.80105 0.005842 0.002896 0.005832
11.99458 16.29230 2.01771 -0.002537 0.002900 0.005745
14.39312 13.45594 4.31119 0.008943 -0.016123 0.007232
13.21165 13.28837 8.49042 -0.002198 0.002907 0.018071
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14.62983 12.59122 1.95274 -0.004214 -0.006332 0.003952
13.45657 14.44789 12.71163 -0.000856 0.003891 -0.000520
13.06990 16.15998 12.96611 0.008238 0.004333 0.004450
11.84046 15.06442 12.34261 0.003946 -0.008732 -0.001009
3.50592 11.66904 6.29890 0.004360 0.002007 -0.002932
5.27825 11.61189 6.11322 0.002141 0.000805 -0.000555
4.53712 11.46952 7.72910 0.004268 -0.001618 -0.003430
9.19587 8.08058 9.41929 -0.005797 0.000954 -0.001444
8.11356 9.21299 8.58009 0.000694 -0.003952 -0.001164
7.51561 8.24630 9.94905 -0.004077 -0.002635 0.006414
13.40335 16.47701 4.03661 -0.001228 0.001248 0.000643
14.27830 17.05795 2.61012 -0.001804 0.006259 -0.007199
12.98337 0.93769 3.37984 0.002745 -0.004421 -0.003282
13.69289 3.98653 6.20466 0.000441 0.005533 -0.000043
13.68960 4.79411 4.63564 -0.001672 0.005668 0.005714
12.91197 3.20182 4.80639 -0.004097 -0.003464 0.002290
15.83989 6.72755 7.02396 -0.003619 -0.013994 -0.021796
11.02720 6.36276 8.15232 -0.005637 -0.012715 0.004430
0.69783 9.22452 8.95075 0.001724 0.005817 -0.002591
16.14853 11.90184 11.11142 0.009555 -0.015608 0.037460
10.14798 9.20162 13.40909 0.000244 -0.003356 -0.001394
9.14879 6.45705 16.41278 -0.007013 0.004860 0.014685
15.05395 6.95679 0.63736 0.004162 0.001071 -0.001974
10.68861 7.74202 15.43771 0.006329 0.000532 0.003349
12.06522 7.11435 14.47702 -0.000493 0.009778 -0.001680
10.91197 5.97840 15.20898 -0.002568 0.004033 0.005717
-----------------------------------------------------------------------------------
total drift: 0.084438 -0.073005 0.063288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3674155305 eV
energy without entropy= -2279.3911504276 energy(sigma->0) = -2279.37532716
d Force = 0.9886678E-04[ 0.311E-04, 0.167E-03] d Energy = 0.1030998E-03-0.423E-05
d Force = 0.2708866E+00[ 0.271E+00, 0.271E+00] d Ewald = 0.2708865E+00 0.651E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5253594E-03 (-0.8458260E-02)
number of electron 1204.0000372 magnetization
augmentation part 54.0288514 magnetization
free energy = -0.227936794618E+04 energy without entropy= -0.227939165239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1539268E-03 (-0.1955051E-03)
number of electron 1204.0000372 magnetization
augmentation part 54.0289602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8870
0.8870
free energy = -0.227936810010E+04 energy without entropy= -0.227939180383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2004483E-04 (-0.5792700E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0288032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
1.0717 1.6565
free energy = -0.227936808006E+04 energy without entropy= -0.227939178156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7137700E-05 (-0.3855153E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0288032 magnetization
free energy = -0.227936807292E+04 energy without entropy= -0.227939177009E+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 -89.4983 2 -89.9761 3 -90.2871 4 -88.6723 5 -89.6441
6 -88.9002 7 -90.0158 8 -89.2648 9 -89.2506 10 -88.8340
11 -89.0636 12 -88.8650 13 -89.4145 14 -88.7313 15 -88.5832
16 -89.8734 17 -89.9105 18 -90.1431 19 -91.0127 20 -89.6079
21 -88.6583 22 -89.4826 23 -89.0107 24 -88.1917 25 -90.1251
26 -89.0529 27 -89.2928 28 -90.0630 29 -89.1020 30 -89.1682
31 -87.6754 32 -89.1437 33 -89.3318 34 -89.1578 35 -90.0109
36 -88.8445 37 -88.5517 38 -89.2845 39 -87.9750 40 -90.6556
41 -91.3750 42 -90.9551 43 -90.1143 44 -88.9916 45 -89.8633
46 -89.1900 47 -90.1173 48 -88.5513 49 -90.5016 50 -89.1534
51 -88.8853 52 -89.3160 53 -88.5554 54 -89.3627 55 -89.4598
56 -89.2798 57 -89.2352 58 -88.9756 59 -89.0378 60 -89.3981
61 -89.4658 62 -89.4792 63 -89.7176 64 -89.7847 65 -88.0742
66 -90.4201 67 -90.2112 68 -89.2948 69 -89.8216 70 -54.0418
71 -54.2471 72 -52.8376 73 -53.4228 74 -52.8562 75 -53.3250
76 -53.0826 77 -53.0718 78 -54.7467 79 -52.7250 80 -52.9687
81 -53.3654 82 -53.2369 83 -52.9042 84 -52.8413 85 -53.0898
86 -53.1980 87 -52.2482 88 -52.4757 89 -53.6606 90 -53.0854
91 -52.8029 92 -53.3794 93 -51.8811 94 -53.3806 95 -54.2117
96 -52.8634 97 -53.4200 98 -53.1022 99 -53.3610 100 -53.2680
101 -54.3867 102 -53.1383 103 -53.0877 104 -53.1459 105 -53.3666
106 -53.3459 107 -52.5681 108 -52.8788 109 -52.7194 110 -52.5305
111 -53.1341 112 -52.4153 113 -51.5940 114 -54.5332 115 -52.8363
116 -53.7418 117 -53.1779 118 -52.6491 119 -53.3533 120 -52.8765
121 -52.7864 122 -53.1568 123 -52.6491 124 -53.1168 125 -52.6302
126 -53.6053 127 -53.3908 128 -54.0693 129 -75.3038 130 -75.0419
131 -75.3024 132 -75.4285 133 -75.0667 134 -75.3771 135 -74.9159
136 -75.2320 137 -75.7045 138 -76.5051 139 -75.1808 140 -74.9336
141 -75.5661 142 -75.5563 143 -74.6241 144 -75.6754 145 -75.9745
146 -75.6513 147 -75.9752 148 -77.2818 149 -76.0914 150 -75.5406
151 -75.5262 152 -75.3324 153 -75.1266 154 -75.2098 155 -75.5465
156 -75.5422 157 -75.2844 158 -75.6318 159 -75.5718 160 -75.4312
161 -74.3879 162 -75.1588 163 -71.5277 164 -74.4245 165 -74.9880
166 -74.9885 167 -75.3289 168 -74.8399 169 -75.3973 170 -75.0110
171 -75.2450 172 -74.8918 173 -75.2562 174 -74.9264 175 -75.1485
176 -75.1301 177 -74.6709 178 -73.5078 179 -76.0600 180 -76.0063
181 -76.1035 182 -77.2577 183 -75.6427 184 -75.5375 185 -75.1843
186 -75.4018 187 -75.0839 188 -75.3793 189 -74.1867 190 -75.8388
191 -76.5037 192 -75.7224 193 -74.8889 194 -75.4984 195 -75.0210
196 -75.4002 197 -75.4681 198 -75.4139 199 -75.5004 200 -75.3643
201 -75.2693 202 -75.1205 203 -75.4801 204 -75.4072 205 -75.4324
206 -75.3602 207 -75.1730 208 -75.6285 209 -75.5903 210 -75.3829
211 -75.4235 212 -75.5142 213 -75.3704 214 -75.3311 215 -75.5282
216 -75.1651 217 -36.7709 218 -35.8215 219 -35.1544 220 -36.9800
221 -35.7641 222 -37.0745 223 -35.1548 224 -35.0519 225 -35.4549
226 -34.9213 227 -33.9974 228 -35.2849 229 -37.6062 230 -35.2275
231 -35.4310 232 -35.4137 233 -36.6516 234 -36.6414 235 -35.6135
236 -36.0093 237 -35.4115 238 -37.6650 239 -37.9863 240 -36.9238
241 -37.1769 242 -36.7133 243 -37.0853 244 -37.0187 245 -37.0281
246 -36.5786 247 -36.8035 248 -37.2242 249 -37.0898 250 -36.5687
251 -36.8914 252 -36.9142 253 -37.0840 254 -36.1901 255 -36.1371
256 -36.8666 257 -37.0003 258 -36.4536 259 -37.1320 260 -36.0721
261 -37.3437 262 -38.0809 263 -36.8605 264 -37.2443 265 -36.9805
266 -37.1122 267 -37.1579 268 -37.0113 269 -36.8380 270 -37.2160
271 -37.3011 272 -36.9504 273 -37.7410 274 -37.9409 275 -36.9730
276 -37.1857 277 -36.8260 278 -37.2274 279 -36.9555 280 -37.0496
281 -36.5012 282 -36.6088 283 -37.2390 284 -37.0829 285 -36.7453
286 -36.8143 287 -36.8259 288 -37.1091 289 -36.1650 290 -36.6136
291 -36.8791 292 -37.0001 293 -36.3601 294 -37.0609 295 -36.1050
296 -37.4058 297 -38.2359 298 -36.9051 299 -37.1116 300 -36.9219
301 -37.1210 302 -37.2751 303 -37.0163 304 -36.9997 305 -37.1734
306 -37.4139 307 -37.1641 308 -36.5678 309 -36.5468 310 -36.6618
311 -36.7762 312 -36.7193 313 -36.8001 314 -36.5942 315 -36.6099
316 -36.6537 317 -36.3225 318 -36.1889 319 -36.5074 320 -37.0599
321 -36.9637 322 -37.1414 323 -36.3381 324 -36.4426 325 -36.4108
326 -35.5458 327 -35.5332 328 -35.5227 329 -37.6995 330 -38.0732
331 -38.0343 332 -36.8575 333 -36.7108 334 -36.8315 335 -37.5732
336 -37.4405 337 -37.1845 338 -37.1312 339 -37.1307 340 -37.2962
341 -36.4926 342 -36.5796 343 -36.4527 344 -37.1613 345 -37.2143
346 -37.2452 347 -36.6521 348 -36.6746 349 -36.6298 350 -36.6862
351 -36.5971 352 -36.5425 353 -37.0041 354 -36.9448 355 -36.9192
356 -36.5339 357 -36.6321 358 -36.4890 359 -36.8443 360 -36.8624
361 -37.0016 362 -36.4325 363 -36.5234 364 -36.5037 365 -37.3974
366 -37.6004 367 -37.5291 368 -37.1389 369 -37.2057 370 -37.3209
371 -39.2049 372 -36.7005 373 -37.0057 374 -39.7536 375 -39.5654
376 -38.9451 377 -39.7260 378 -36.3352 379 -36.4944 380 -36.2041
E-fermi : 0.7966 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -20.6557 2.00000
4 -20.5211 2.00000
5 -20.5026 2.00000
6 -20.4025 2.00000
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12 -20.1614 2.00000
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99 -12.6264 2.00000
100 -12.5663 2.00000
101 -12.5292 2.00000
102 -12.4886 2.00000
103 -12.4673 2.00000
104 -12.4262 2.00000
105 -12.4048 2.00000
106 -12.3766 2.00000
107 -12.3426 2.00000
108 -12.3144 2.00000
109 -12.2888 2.00000
110 -12.2723 2.00000
111 -12.2314 2.00000
112 -12.2221 2.00000
113 -12.1985 2.00000
114 -12.1446 2.00000
115 -12.1401 2.00000
116 -12.1093 2.00000
117 -12.1023 2.00000
118 -12.0659 2.00000
119 -12.0485 2.00000
120 -11.9975 2.00000
121 -11.9819 2.00000
122 -11.9469 2.00000
123 -11.9193 2.00000
124 -11.9122 2.00000
125 -11.8900 2.00000
126 -11.8706 2.00000
127 -11.8456 2.00000
128 -11.8326 2.00000
129 -11.8268 2.00000
130 -11.7802 2.00000
131 -11.7572 2.00000
132 -11.7285 2.00000
133 -11.7200 2.00000
134 -11.6812 2.00000
135 -11.6181 2.00000
136 -11.6021 2.00000
137 -11.5940 2.00000
138 -11.5783 2.00000
139 -11.5226 2.00000
140 -11.5147 2.00000
141 -11.4546 2.00000
142 -11.4137 2.00000
143 -11.3949 2.00000
144 -11.3205 2.00000
145 -11.1662 2.00000
146 -11.0515 2.00000
147 -11.0493 2.00000
148 -10.6327 2.00000
149 -10.4842 2.00000
150 -10.3832 2.00000
151 -10.1432 2.00000
152 -10.0934 2.00000
153 -10.0602 2.00000
154 -9.8766 2.00000
155 -9.8305 2.00000
156 -9.8116 2.00000
157 -9.7743 2.00000
158 -9.6488 2.00000
159 -9.5952 2.00000
160 -9.4845 2.00000
161 -9.4727 2.00000
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164 -9.3332 2.00000
165 -9.3055 2.00000
166 -9.1954 2.00000
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168 -9.1606 2.00000
169 -9.0752 2.00000
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171 -8.9675 2.00000
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176 -8.7301 2.00000
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240 -6.1755 2.00000
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243 -6.0961 2.00000
244 -6.0685 2.00000
245 -6.0421 2.00000
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248 -5.9969 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5184.29992 -8310.14110 -4983.22811 707.10932 -1739.91313 949.85701
Hartree 13020.50174 10476.93435 12488.18405 443.31573 -1741.97152 458.74751
E(xc) -4966.76358 -4968.44378 -4965.50996 1.49517 0.60613 1.38639
Local -22789.34932-17165.47094-22378.95816 -1115.14913 3534.57276 -1333.44631
n-local -577.77773 -581.14855 -542.01598 -10.78288 -3.86191 6.75304
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Kinetic 19036.77831 19120.67602 18898.38109 -26.17094 -37.46375 -105.15044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.6477996 -161.2959595 -227.6269639 0.1395326 9.7020754 -26.9378835
in kB -62.4611556 -51.2323659 -72.3010542 0.0443197 3.0816660 -8.5562683
external PRESSURE = -61.9981919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.185E+02 0.162E+02 0.272E+02 0.118E-11 0.151E-11 0.377E-12 0.186E+02 -.162E+02 -.271E+02 0.732E-02 -.127E-01 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68821 1.48027 17.06692 -0.002716 -0.000356 -0.001764
4.51672 1.48602 6.59117 0.001604 -0.002873 -0.004880
16.88397 4.76510 0.68889 -0.010865 0.004180 -0.006888
5.34797 4.13413 5.05464 0.000588 -0.007120 -0.003962
1.70449 1.81686 9.00490 -0.000424 -0.002831 -0.001563
4.82678 1.80840 13.45763 -0.004633 0.001030 -0.002489
1.65094 4.67117 10.61157 -0.004202 -0.004582 -0.005289
4.63854 4.62751 11.99207 0.002675 0.003334 -0.005569
0.32351 7.88334 17.00692 -0.008295 -0.019025 0.008057
4.36424 7.13944 6.15023 -0.004568 -0.002452 0.000589
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15.13039 2.50352 9.42907 0.000367 -0.000160 0.000384
11.60243 3.15133 7.43114 0.001853 -0.003939 -0.006125
12.11730 0.51837 10.77464 -0.000343 0.002371 0.000418
14.37548 6.01809 13.76844 -0.002734 -0.000208 0.002491
13.26768 16.52585 15.35255 0.003055 -0.003343 -0.002386
15.06369 9.05940 12.08639 -0.000467 0.001589 0.002522
10.84341 12.41302 0.53253 0.002001 0.002752 -0.000618
16.51267 14.59565 4.85914 -0.002697 0.005772 -0.000033
13.75812 14.87546 1.45701 0.005784 0.001615 -0.003436
0.25030 14.69471 14.29272 0.000268 -0.001099 0.001703
6.50517 4.21243 7.20142 -0.000234 -0.005537 -0.000834
7.39805 3.25754 6.01859 -0.000421 -0.000519 0.005811
7.50551 5.02001 5.98593 0.000342 -0.000962 -0.000283
3.58432 3.13860 15.11193 0.003980 0.004686 0.004536
2.49864 2.03505 14.22359 0.000782 -0.003030 0.000977
3.54411 1.40772 15.52062 0.001631 0.000731 0.000026
3.36447 7.05954 16.29580 0.003961 0.006801 -0.001055
2.53392 6.46167 14.82691 0.000487 0.002559 -0.005275
3.58470 5.37958 15.78184 -0.000436 0.005500 -0.004035
5.19611 8.92437 16.18721 0.002937 0.002394 -0.001995
4.95038 10.67390 16.36725 0.010955 0.002829 0.000937
3.66165 9.64970 15.68261 0.005699 -0.004964 -0.001071
0.43263 16.22082 6.39329 -0.003429 -0.000727 -0.006658
2.11333 16.65825 6.75119 0.004389 0.003897 0.000677
1.74393 15.29584 5.66631 -0.002721 -0.004088 -0.002508
6.25221 7.44181 3.55560 -0.000807 -0.001538 0.001943
7.10349 6.75394 4.94955 -0.003055 0.000236 0.000675
8.00680 7.42051 3.57994 -0.001748 -0.001932 0.000358
7.00135 9.70753 16.14921 0.003128 -0.002646 0.000849
7.80520 10.52756 14.77952 0.006891 0.002475 0.003259
8.66871 10.21406 16.28010 0.007245 0.002087 -0.001814
7.27966 14.81168 1.21140 -0.007187 -0.003095 -0.000539
6.76957 16.51781 0.99494 -0.000121 -0.000595 -0.000331
8.50106 16.13360 1.32206 -0.000857 0.004924 -0.000598
16.23395 15.95417 7.67881 -0.001376 0.000815 0.001702
15.72907 16.73206 9.16828 0.004707 -0.000999 -0.002873
14.57105 16.53852 7.83805 0.007935 0.001881 -0.002423
12.25528 4.44516 2.49459 -0.012033 0.001433 0.003005
13.65228 5.56552 2.38188 0.001613 0.004090 -0.001438
12.66281 5.21154 0.93766 -0.002779 0.001097 -0.002577
17.01587 15.76394 16.79485 0.001996 0.000198 0.005197
15.34406 15.13901 16.85288 -0.000936 0.000871 -0.001218
15.79043 16.54791 0.64499 0.005503 -0.000418 -0.000843
14.29051 2.06842 12.57893 0.003626 0.001423 0.001350
13.46269 3.12547 13.75043 0.009306 -0.002100 0.000852
12.51255 1.94740 12.82378 0.002773 -0.006398 -0.001779
0.95502 7.53681 4.64865 0.000180 -0.004235 0.005421
1.41148 6.08061 3.73546 -0.002191 -0.004050 -0.002273
16.96273 6.86723 3.48770 -0.002797 -0.006658 -0.005040
14.60514 9.94969 4.13176 0.011991 0.000207 0.005654
15.39648 8.40860 4.53608 0.000384 0.013740 0.003815
14.64680 9.38107 5.81441 0.007543 0.003623 -0.004359
11.39558 14.40725 10.25431 0.002221 0.006351 0.001155
10.42904 12.94775 10.09574 -0.008261 0.001089 -0.000771
10.48080 13.78951 11.64088 -0.001155 0.001300 0.000719
15.73101 13.95665 2.26703 0.005054 0.002139 0.000022
16.08100 12.34839 2.93351 -0.004001 0.002680 0.003869
14.62969 12.59105 1.95291 -0.002885 -0.004987 0.004145
13.45674 14.44794 12.71164 -0.001717 0.003707 -0.000974
13.07012 16.16007 12.96620 0.004817 -0.001725 0.000426
11.84047 15.06414 12.34247 0.001511 -0.008216 0.000574
3.50615 11.66940 6.29872 0.006636 0.002055 -0.001382
5.27848 11.61168 6.11314 0.003594 0.000785 -0.002053
4.53746 11.46934 7.72895 0.003392 -0.001237 -0.004215
9.19564 8.08043 9.41926 -0.006437 0.000888 -0.001475
8.11337 9.21280 8.58003 0.000424 -0.004103 0.000194
7.51540 8.24632 9.94938 -0.002422 -0.002699 0.003384
13.40342 16.47700 4.03668 -0.000386 0.002756 -0.002352
14.27815 17.05801 2.60966 -0.003387 0.005938 -0.004581
12.98329 0.93765 3.37974 0.002907 -0.005049 -0.003533
13.69284 3.98683 6.20475 0.000914 0.004449 -0.000599
13.68913 4.79451 4.63593 -0.000811 0.004777 0.004514
12.91185 3.20182 4.80651 0.000040 -0.000060 0.003770
15.83978 6.72745 7.02369 0.005743 0.009070 0.011712
11.02703 6.36220 8.15268 -0.001020 -0.005358 0.000876
0.69781 9.22473 8.95063 0.003448 0.005189 -0.002827
16.14867 11.90151 11.11189 -0.001118 0.004297 -0.019571
10.14799 9.20135 13.40901 0.000102 -0.006961 -0.003426
9.14872 6.45681 16.41284 -0.000289 -0.007039 -0.005511
15.05446 6.95667 0.63727 -0.012682 0.012426 0.005966
10.68884 7.74202 15.43782 0.006406 -0.003349 0.001788
12.06518 7.11468 14.47677 -0.003866 0.005034 0.004817
10.91193 5.97825 15.20936 -0.001697 0.003192 0.003617
-----------------------------------------------------------------------------------
total drift: 0.076145 -0.073255 0.061031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3680729223 eV
energy without entropy= -2279.3917700910 energy(sigma->0) = -2279.37597198
d Force = 0.6422543E-03[ 0.354E-03, 0.931E-03] d Energy = 0.6573918E-03-0.151E-04
d Force = 0.5665544E+00[ 0.566E+00, 0.567E+00] d Ewald = 0.5665553E+00-0.931E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000657 1 .order -0.000642 -0.000931 -0.000354
(g-gl).g = 0.163E-02 g.g = 0.178E-02 gl.gl = 0.230E-02
g(Force) = 0.178E-02 g(Stress)= 0.000E+00 ortho = 0.141E-03
gamma = 0.70899
trial = 0.49569
opt step = 0.79925 (harmonic = 0.79925) maximal distance =0.00113852
next E = -2279.368166 (d E = -0.00075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8381878E-04 (-0.3199218E-02)
number of electron 1204.0000371 magnetization
augmentation part 54.0289982 magnetization
free energy = -0.227936816388E+04 energy without entropy= -0.227939184227E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5875660E-04 (-0.7578195E-04)
number of electron 1204.0000371 magnetization
augmentation part 54.0290514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
0.9019
free energy = -0.227936822264E+04 energy without entropy= -0.227939189911E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.8078496E-05 (-0.2150094E-05)
number of electron 1204.0000371 magnetization
augmentation part 54.0290514 magnetization
free energy = -0.227936821456E+04 energy without entropy= -0.227939188958E+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 -89.4984 2 -89.9767 3 -90.2875 4 -88.6726 5 -89.6444
6 -88.9006 7 -90.0155 8 -89.2648 9 -89.2511 10 -88.8339
11 -89.0640 12 -88.8652 13 -89.4145 14 -88.7312 15 -88.5830
16 -89.8738 17 -89.9102 18 -90.1430 19 -91.0123 20 -89.6079
21 -88.6586 22 -89.4830 23 -89.0106 24 -88.1913 25 -90.1247
26 -89.0527 27 -89.2928 28 -90.0636 29 -89.1027 30 -89.1687
31 -87.6753 32 -89.1437 33 -89.3324 34 -89.1578 35 -90.0110
36 -88.8447 37 -88.5518 38 -89.2840 39 -87.9752 40 -90.6559
41 -91.3753 42 -90.9549 43 -90.1152 44 -88.9916 45 -89.8638
46 -89.1899 47 -90.1171 48 -88.5512 49 -90.5015 50 -89.1536
51 -88.8846 52 -89.3159 53 -88.5556 54 -89.3624 55 -89.4597
56 -89.2799 57 -89.2354 58 -88.9757 59 -89.0380 60 -89.3985
61 -89.4662 62 -89.4789 63 -89.7179 64 -89.7843 65 -88.0744
66 -90.4204 67 -90.2114 68 -89.2947 69 -89.8216 70 -54.0420
71 -54.2480 72 -52.8375 73 -53.4234 74 -52.8564 75 -53.3261
76 -53.0830 77 -53.0714 78 -54.7462 79 -52.7248 80 -52.9683
81 -53.3658 82 -53.2375 83 -52.9040 84 -52.8412 85 -53.0903
86 -53.1977 87 -52.2476 88 -52.4753 89 -53.6614 90 -53.0857
91 -52.8028 92 -53.3801 93 -51.8822 94 -53.3804 95 -54.2118
96 -52.8630 97 -53.4198 98 -53.1019 99 -53.3612 100 -53.2669
101 -54.3868 102 -53.1381 103 -53.0876 104 -53.1461 105 -53.3668
106 -53.3461 107 -52.5685 108 -52.8793 109 -52.7194 110 -52.5302
111 -53.1339 112 -52.4153 113 -51.5942 114 -54.5334 115 -52.8360
116 -53.7416 117 -53.1776 118 -52.6492 119 -53.3540 120 -52.8758
121 -52.7866 122 -53.1573 123 -52.6489 124 -53.1169 125 -52.6302
126 -53.6056 127 -53.3905 128 -54.0685 129 -75.3054 130 -75.0432
131 -75.3030 132 -75.4292 133 -75.0671 134 -75.3776 135 -74.9153
136 -75.2319 137 -75.7060 138 -76.5049 139 -75.1807 140 -74.9337
141 -75.5663 142 -75.5566 143 -74.6247 144 -75.6744 145 -75.9731
146 -75.6503 147 -75.9749 148 -77.2814 149 -76.0905 150 -75.5364
151 -75.5280 152 -75.3326 153 -75.1268 154 -75.2108 155 -75.5467
156 -75.5429 157 -75.2826 158 -75.6320 159 -75.5717 160 -75.4321
161 -74.3897 162 -75.1590 163 -71.5256 164 -74.4261 165 -74.9892
166 -74.9885 167 -75.3274 168 -74.8384 169 -75.3971 170 -75.0101
171 -75.2451 172 -74.8918 173 -75.2557 174 -74.9251 175 -75.1496
176 -75.1295 177 -74.6693 178 -73.5083 179 -76.0595 180 -76.0072
181 -76.1026 182 -77.2579 183 -75.6432 184 -75.5395 185 -75.1833
186 -75.4028 187 -75.0844 188 -75.3795 189 -74.1865 190 -75.8384
191 -76.5025 192 -75.7242 193 -74.8869 194 -75.4980 195 -75.0207
196 -75.3989 197 -75.4684 198 -75.4138 199 -75.5022 200 -75.3652
201 -75.2674 202 -75.1199 203 -75.4816 204 -75.4070 205 -75.4304
206 -75.3609 207 -75.1719 208 -75.6283 209 -75.5895 210 -75.3845
211 -75.4228 212 -75.5126 213 -75.3720 214 -75.3314 215 -75.5286
216 -75.1642 217 -36.7719 218 -35.8208 219 -35.1545 220 -36.9811
221 -35.7646 222 -37.0746 223 -35.1542 224 -35.0503 225 -35.4547
226 -34.9211 227 -33.9974 228 -35.2846 229 -37.6044 230 -35.2262
231 -35.4315 232 -35.4141 233 -36.6514 234 -36.6416 235 -35.6127
236 -36.0093 237 -35.4123 238 -37.6666 239 -37.9872 240 -36.9228
241 -37.1784 242 -36.7133 243 -37.0872 244 -37.0188 245 -37.0282
246 -36.5785 247 -36.8020 248 -37.2252 249 -37.0910 250 -36.5676
251 -36.8907 252 -36.9153 253 -37.0825 254 -36.1898 255 -36.1369
256 -36.8680 257 -37.0008 258 -36.4545 259 -37.1310 260 -36.0734
261 -37.3450 262 -38.0816 263 -36.8602 264 -37.2441 265 -36.9796
266 -37.1134 267 -37.1573 268 -37.0105 269 -36.8368 270 -37.2168
271 -37.3014 272 -36.9517 273 -37.7408 274 -37.9420 275 -36.9738
276 -37.1854 277 -36.8268 278 -37.2270 279 -36.9567 280 -37.0483
281 -36.5013 282 -36.6093 283 -37.2389 284 -37.0825 285 -36.7459
286 -36.8148 287 -36.8260 288 -37.1091 289 -36.1644 290 -36.6122
291 -36.8785 292 -37.0007 293 -36.3588 294 -37.0621 295 -36.1049
296 -37.4045 297 -38.2364 298 -36.9045 299 -37.1110 300 -36.9226
301 -37.1205 302 -37.2735 303 -37.0165 304 -36.9999 305 -37.1729
306 -37.4147 307 -37.1636 308 -36.5678 309 -36.5478 310 -36.6618
311 -36.7768 312 -36.7194 313 -36.8004 314 -36.5946 315 -36.6102
316 -36.6534 317 -36.3225 318 -36.1894 319 -36.5066 320 -37.0593
321 -36.9634 322 -37.1417 323 -36.3385 324 -36.4432 325 -36.4092
326 -35.5465 327 -35.5320 328 -35.5236 329 -37.6995 330 -38.0738
331 -38.0345 332 -36.8571 333 -36.7105 334 -36.8305 335 -37.5731
336 -37.4404 337 -37.1847 338 -37.1308 339 -37.1311 340 -37.2960
341 -36.4934 342 -36.5796 343 -36.4522 344 -37.1612 345 -37.2157
346 -37.2464 347 -36.6517 348 -36.6733 349 -36.6283 350 -36.6874
351 -36.5975 352 -36.5422 353 -37.0038 354 -36.9466 355 -36.9193
356 -36.5336 357 -36.6305 358 -36.4896 359 -36.8436 360 -36.8632
361 -37.0015 362 -36.4321 363 -36.5230 364 -36.5036 365 -37.3973
366 -37.6003 367 -37.5291 368 -37.1387 369 -37.2058 370 -37.3198
371 -39.2115 372 -36.6999 373 -37.0062 374 -39.7637 375 -39.5661
376 -38.9487 377 -39.7223 378 -36.3329 379 -36.4922 380 -36.2038
E-fermi : 0.7992 XC(G=0): -7.1989 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6501 2.00000
2 -21.2133 2.00000
3 -20.6549 2.00000
4 -20.5202 2.00000
5 -20.5022 2.00000
6 -20.4026 2.00000
7 -20.3394 2.00000
8 -20.2590 2.00000
9 -20.2448 2.00000
10 -20.2152 2.00000
11 -20.1907 2.00000
12 -20.1618 2.00000
13 -20.1472 2.00000
14 -20.1036 2.00000
15 -20.0988 2.00000
16 -20.0764 2.00000
17 -20.0208 2.00000
18 -19.9230 2.00000
19 -19.8762 2.00000
20 -19.8323 2.00000
21 -19.8049 2.00000
22 -19.7760 2.00000
23 -19.7396 2.00000
24 -19.7219 2.00000
25 -19.6985 2.00000
26 -19.6740 2.00000
27 -19.6604 2.00000
28 -19.6373 2.00000
29 -19.6236 2.00000
30 -19.6129 2.00000
31 -19.5855 2.00000
32 -19.5647 2.00000
33 -19.5174 2.00000
34 -19.4850 2.00000
35 -19.4685 2.00000
36 -19.4469 2.00000
37 -19.4214 2.00000
38 -19.4014 2.00000
39 -19.3524 2.00000
40 -19.3289 2.00000
41 -19.3080 2.00000
42 -19.3030 2.00000
43 -19.2830 2.00000
44 -19.2763 2.00000
45 -19.2325 2.00000
46 -19.2279 2.00000
47 -19.1939 2.00000
48 -19.1883 2.00000
49 -19.1772 2.00000
50 -19.1455 2.00000
51 -19.1391 2.00000
52 -19.1247 2.00000
53 -19.1088 2.00000
54 -19.0854 2.00000
55 -19.0678 2.00000
56 -19.0499 2.00000
57 -19.0351 2.00000
58 -19.0212 2.00000
59 -19.0095 2.00000
60 -18.9833 2.00000
61 -18.9667 2.00000
62 -18.9487 2.00000
63 -18.9468 2.00000
64 -18.9363 2.00000
65 -18.9089 2.00000
66 -18.8642 2.00000
67 -18.8609 2.00000
68 -18.8548 2.00000
69 -18.8524 2.00000
70 -18.7931 2.00000
71 -18.7912 2.00000
72 -18.7797 2.00000
73 -18.7690 2.00000
74 -18.7311 2.00000
75 -18.7008 2.00000
76 -18.6637 2.00000
77 -18.6421 2.00000
78 -18.6284 2.00000
79 -18.6081 2.00000
80 -18.5751 2.00000
81 -18.4813 2.00000
82 -18.3580 2.00000
83 -18.3349 2.00000
84 -18.3008 2.00000
85 -18.0639 2.00000
86 -17.9691 2.00000
87 -17.1599 2.00000
88 -15.1378 2.00000
89 -13.6242 2.00000
90 -13.5570 2.00000
91 -13.2379 2.00000
92 -13.0531 2.00000
93 -12.9563 2.00000
94 -12.8507 2.00000
95 -12.7764 2.00000
96 -12.7420 2.00000
97 -12.7339 2.00000
98 -12.6775 2.00000
99 -12.6266 2.00000
100 -12.5668 2.00000
101 -12.5294 2.00000
102 -12.4884 2.00000
103 -12.4675 2.00000
104 -12.4264 2.00000
105 -12.4049 2.00000
106 -12.3769 2.00000
107 -12.3424 2.00000
108 -12.3144 2.00000
109 -12.2889 2.00000
110 -12.2720 2.00000
111 -12.2314 2.00000
112 -12.2220 2.00000
113 -12.1985 2.00000
114 -12.1444 2.00000
115 -12.1399 2.00000
116 -12.1092 2.00000
117 -12.1022 2.00000
118 -12.0659 2.00000
119 -12.0484 2.00000
120 -11.9976 2.00000
121 -11.9820 2.00000
122 -11.9468 2.00000
123 -11.9189 2.00000
124 -11.9120 2.00000
125 -11.8901 2.00000
126 -11.8705 2.00000
127 -11.8455 2.00000
128 -11.8326 2.00000
129 -11.8269 2.00000
130 -11.7805 2.00000
131 -11.7570 2.00000
132 -11.7283 2.00000
133 -11.7201 2.00000
134 -11.6820 2.00000
135 -11.6181 2.00000
136 -11.6019 2.00000
137 -11.5936 2.00000
138 -11.5780 2.00000
139 -11.5227 2.00000
140 -11.5143 2.00000
141 -11.4533 2.00000
142 -11.4138 2.00000
143 -11.3949 2.00000
144 -11.3202 2.00000
145 -11.1662 2.00000
146 -11.0512 2.00000
147 -11.0490 2.00000
148 -10.6325 2.00000
149 -10.4844 2.00000
150 -10.3836 2.00000
151 -10.1433 2.00000
152 -10.0932 2.00000
153 -10.0602 2.00000
154 -9.8767 2.00000
155 -9.8305 2.00000
156 -9.8116 2.00000
157 -9.7743 2.00000
158 -9.6489 2.00000
159 -9.5955 2.00000
160 -9.4846 2.00000
161 -9.4725 2.00000
162 -9.3987 2.00000
163 -9.3770 2.00000
164 -9.3331 2.00000
165 -9.3059 2.00000
166 -9.1953 2.00000
167 -9.1822 2.00000
168 -9.1606 2.00000
169 -9.0751 2.00000
170 -8.9860 2.00000
171 -8.9674 2.00000
172 -8.9193 2.00000
173 -8.8797 2.00000
174 -8.8333 2.00000
175 -8.8002 2.00000
176 -8.7302 2.00000
177 -8.6932 2.00000
178 -8.6447 2.00000
179 -8.5839 2.00000
180 -8.4471 2.00000
181 -8.3988 2.00000
182 -8.3266 2.00000
183 -8.2753 2.00000
184 -8.2164 2.00000
185 -8.1856 2.00000
186 -8.1651 2.00000
187 -8.0940 2.00000
188 -8.0788 2.00000
189 -8.0282 2.00000
190 -7.9766 2.00000
191 -7.9587 2.00000
192 -7.9116 2.00000
193 -7.8376 2.00000
194 -7.7790 2.00000
195 -7.7370 2.00000
196 -7.6989 2.00000
197 -7.6614 2.00000
198 -7.6281 2.00000
199 -7.5894 2.00000
200 -7.5693 2.00000
201 -7.5380 2.00000
202 -7.5132 2.00000
203 -7.4784 2.00000
204 -7.4326 2.00000
205 -7.4075 2.00000
206 -7.3337 2.00000
207 -7.3318 2.00000
208 -7.2864 2.00000
209 -7.2607 2.00000
210 -7.2422 2.00000
211 -7.2027 2.00000
212 -7.1813 2.00000
213 -7.1388 2.00000
214 -7.1187 2.00000
215 -7.0851 2.00000
216 -7.0493 2.00000
217 -7.0221 2.00000
218 -6.9843 2.00000
219 -6.9621 2.00000
220 -6.9202 2.00000
221 -6.8853 2.00000
222 -6.8082 2.00000
223 -6.7805 2.00000
224 -6.7435 2.00000
225 -6.7034 2.00000
226 -6.6886 2.00000
227 -6.6805 2.00000
228 -6.6615 2.00000
229 -6.6473 2.00000
230 -6.6027 2.00000
231 -6.5834 2.00000
232 -6.5280 2.00000
233 -6.4919 2.00000
234 -6.4781 2.00000
235 -6.3986 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5184.73015 -8310.05701 -4983.22862 707.06280 -1739.84652 950.06252
Hartree 13020.25030 10476.87267 12488.08732 443.27168 -1741.82783 458.79675
E(xc) -4966.75925 -4968.44046 -4965.50619 1.49341 0.60622 1.38634
Local -22788.69968-17165.47354-22378.80696 -1115.08231 3534.34647 -1333.66892
n-local -577.81777 -581.15516 -542.05527 -10.77427 -3.86590 6.76337
augment 254.62980 256.66231 245.88233 0.32336 -2.26643 -5.08536
Kinetic 19036.76951 19120.61536 18898.35836 -26.07536 -37.45050 -105.15076
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.7203538 -161.3389419 -227.6321414 0.2193160 9.6955150 -26.8960569
in kB -62.4842010 -51.2460184 -72.3026987 0.0696613 3.0795822 -8.5429829
external PRESSURE = -62.0109727 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.298E+02 -.138E+02 -.449E+02 -.330E+02 0.140E+02 0.493E+02 0.313E+01 -.127E+00 -.440E+01 0.237E-03 0.139E-03 -.495E-03
-.161E+02 0.202E+02 -.435E+02 0.166E+02 -.231E+02 0.481E+02 -.520E+00 0.290E+01 -.460E+01 0.101E-03 0.298E-04 0.177E-04
-.526E+02 0.296E+01 0.965E+01 0.574E+02 -.302E+01 -.121E+02 -.478E+01 0.706E-01 0.243E+01 0.187E-03 -.644E-04 0.271E-03
0.876E+01 -.455E+02 -.188E+02 -.101E+02 0.505E+02 0.201E+02 0.138E+01 -.500E+01 -.136E+01 0.288E-03 0.407E-04 0.205E-03
0.106E+02 -.222E+02 -.429E+02 -.109E+02 0.231E+02 0.483E+02 0.387E+00 -.936E+00 -.541E+01 0.123E-03 -.470E-03 -.490E-03
0.991E+01 -.533E+02 0.197E+02 -.103E+02 0.582E+02 -.220E+02 0.413E+00 -.490E+01 0.232E+01 0.517E-03 -.404E-03 -.334E-03
0.342E+02 0.185E+02 0.168E+02 -.384E+02 -.215E+02 -.183E+02 0.423E+01 0.293E+01 0.151E+01 0.743E-03 -.736E-04 -.487E-04
0.231E+02 -.578E+02 -.647E+02 -.216E+02 0.623E+02 0.711E+02 -.149E+01 -.449E+01 -.640E+01 -.277E-03 0.156E-03 -.404E-03
0.804E+01 0.236E+02 -.407E+02 -.118E+02 -.270E+02 0.431E+02 0.377E+01 0.333E+01 -.239E+01 -.288E-03 0.640E-03 -.620E-03
-.339E+02 -.596E+02 -.103E+02 0.373E+02 0.639E+02 0.916E+01 -.342E+01 -.428E+01 0.114E+01 0.314E-03 0.233E-03 -.458E-04
-.222E+02 -.261E+01 0.910E+02 0.211E+02 0.529E+01 -.989E+02 0.118E+01 -.267E+01 0.780E+01 -.374E-03 0.644E-03 -.710E-03
0.271E+01 0.102E+03 0.407E+02 -.291E+01 -.110E+03 -.441E+02 0.199E+00 0.760E+01 0.334E+01 -.226E-03 0.487E-03 -.208E-03
-.291E+02 0.481E+02 0.640E+02 0.317E+02 -.522E+02 -.708E+02 -.259E+01 0.406E+01 0.674E+01 -.239E-03 0.475E-03 -.117E-03
-.574E+02 0.474E+02 0.105E+02 0.636E+02 -.518E+02 -.131E+02 -.622E+01 0.436E+01 0.258E+01 0.230E-03 0.785E-03 0.559E-04
0.371E+02 -.316E+02 0.122E+02 -.410E+02 0.358E+02 -.118E+02 0.388E+01 -.414E+01 -.377E+00 0.191E-03 0.405E-03 0.182E-04
-.206E+02 -.280E+01 0.601E+02 0.237E+02 0.369E+01 -.646E+02 -.309E+01 -.889E+00 0.448E+01 0.493E-03 0.101E-03 0.208E-03
0.187E+02 0.430E+02 0.101E+02 -.215E+02 -.479E+02 -.111E+02 0.281E+01 0.498E+01 0.102E+01 0.389E-03 0.105E-04 -.181E-03
-----------------------------------------------------------------------------------------------
-.185E+02 0.160E+02 0.272E+02 -.586E-12 0.817E-12 -.371E-12 0.186E+02 -.161E+02 -.271E+02 -.834E-03 -.858E-02 0.284E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68820 1.48029 17.06697 -0.000868 -0.003310 -0.004117
4.51669 1.48604 6.59114 0.002414 -0.002854 -0.006726
16.88416 4.76500 0.68900 -0.016480 0.004144 -0.008159
5.34803 4.13392 5.05461 0.000429 -0.001927 -0.003907
1.70455 1.81683 9.00493 -0.002287 -0.001537 -0.001914
4.82678 1.80849 13.45767 -0.005458 0.002017 -0.004649
1.65094 4.67115 10.61144 -0.006431 -0.004008 -0.002510
4.63850 4.62751 11.99198 0.002310 0.005451 -0.004105
0.32344 7.88339 17.00706 -0.008329 -0.022209 0.006956
4.36423 7.13942 6.15015 -0.006592 -0.000826 0.003024
1.18796 10.23541 2.22971 -0.006831 -0.002093 -0.005662
4.23178 9.49877 3.76192 -0.006690 -0.000905 -0.003666
1.49688 6.44521 7.93425 -0.007504 0.005364 -0.003754
4.97295 6.84997 14.42505 0.006752 0.001741 -0.005948
5.11030 9.99077 13.85964 0.008750 -0.005317 -0.005368
1.41521 13.25419 0.05127 -0.001622 0.006973 -0.000515
4.52787 13.78846 7.05472 -0.008887 0.004948 0.001764
1.73007 15.88702 2.19583 -0.004516 -0.005431 -0.000520
4.17514 15.99444 4.65185 -0.001680 0.005946 0.000861
1.51012 14.59731 7.97915 0.009126 -0.003893 -0.000308
4.46328 13.03727 14.78726 0.002441 -0.011140 -0.004992
1.64803 16.18781 10.72448 0.008011 -0.005661 -0.002392
4.68703 15.87731 12.37490 -0.001413 -0.001031 -0.000140
6.91416 2.12192 15.69429 0.004902 -0.000986 0.000129
9.98783 1.62019 6.54195 0.008340 0.000491 0.007225
7.07320 5.24967 2.94563 -0.000921 0.002896 -0.003848
9.75920 4.08199 4.28132 0.000736 0.006363 0.002010
7.27550 1.47206 8.43258 0.000137 0.000382 -0.003835
9.88638 2.06272 14.61759 -0.005647 -0.002252 0.012169
7.53424 4.35374 9.99598 -0.002339 -0.001395 -0.008831
9.81783 4.39632 12.43719 -0.007107 0.025055 0.004954
7.24108 7.01569 0.32929 0.009333 -0.000768 0.001259
10.00143 7.37274 5.65950 -0.002136 -0.004171 -0.000779
7.00953 9.90360 2.01728 -0.002948 0.003444 -0.000027
9.76427 10.19511 3.88773 -0.009160 -0.003967 -0.006953
7.66730 6.87178 7.90165 -0.004845 -0.007143 0.001877
7.66941 11.19329 11.31909 0.003192 -0.000091 0.009742
10.30091 11.39767 12.86270 0.005851 -0.010308 -0.000004
7.21703 12.20893 16.60734 0.004384 -0.004631 0.000791
10.28012 13.27163 6.58892 0.001957 0.003195 -0.002412
7.15971 15.98598 3.33421 -0.001705 0.001867 0.002134
10.03329 16.00955 4.69956 0.005473 0.003952 -0.004893
7.50585 13.66200 8.61852 0.009972 -0.005593 0.005798
10.26213 13.81047 14.77458 -0.001602 0.004601 -0.002307
7.39813 16.15806 10.60495 -0.001071 0.003979 0.007482
9.62690 16.52638 13.01439 0.002769 -0.004247 -0.003416
12.34308 1.18331 16.72016 0.001327 0.007018 -0.000845
15.97449 1.35289 7.52935 0.002246 -0.001006 -0.002121
14.07674 3.28560 1.49048 -0.002270 0.001941 -0.008635
15.39444 3.03178 4.65631 -0.008054 -0.000626 0.002536
12.92104 1.82992 8.96310 0.000058 0.005674 0.003593
15.46127 0.18986 15.57643 -0.002385 -0.004277 -0.003408
13.03840 3.89738 11.43506 0.017159 0.004118 -0.006493
15.91253 5.05509 12.26761 0.001246 -0.006370 -0.008445
13.28587 8.05473 16.96545 -0.002025 -0.003799 -0.010344
17.01258 5.55850 5.57920 -0.012276 0.007060 0.014596
12.16026 10.58637 1.54015 -0.002224 -0.006642 0.002062
16.82517 10.34843 5.16351 0.002605 -0.002097 -0.002844
15.31565 8.20771 14.39460 0.000481 -0.004047 -0.004602
12.39255 12.17105 11.09762 0.003005 0.009795 0.003048
14.95846 11.30627 12.94238 0.008167 0.002354 -0.007299
12.66193 13.60409 16.83099 -0.007377 -0.003871 -0.002482
16.07084 13.11734 6.80101 0.007844 0.009732 0.002320
11.99489 16.29223 2.01796 -0.012106 0.003447 -0.000480
14.39316 13.45598 4.31119 0.001543 -0.007405 0.004664
13.21176 13.28818 8.49106 0.004633 0.009940 0.002941
15.69655 13.32171 15.27593 0.002605 0.000555 -0.000919
13.68113 15.80477 10.68109 -0.001858 -0.004387 0.000472
16.22618 15.99005 12.73708 -0.003091 0.006101 0.005099
1.37158 0.57051 1.55343 0.001031 -0.005174 -0.004835
0.91245 3.41570 0.01559 0.000269 -0.011903 0.001782
4.04995 5.44041 5.37801 0.009229 -0.001516 0.005769
3.22997 2.15154 7.87210 0.001890 -0.000123 0.005432
5.83361 5.03506 10.58530 -0.005874 0.001182 0.003288
17.07324 9.15986 1.25749 0.000227 0.001891 0.014606
2.80729 9.22043 2.49801 0.008482 -0.004016 0.009103
2.84910 7.57091 7.26804 -0.010366 0.004112 0.007824
17.16540 8.43291 9.18110 0.005801 -0.002782 -0.011416
4.02397 11.57038 13.55751 0.004274 0.010548 0.005125
6.48028 10.14069 12.44592 0.002093 0.000950 -0.004941
16.97314 8.54516 15.28194 -0.005996 0.001235 -0.000888
1.48152 12.03330 1.55406 0.001987 -0.003903 0.001417
4.85689 14.82182 14.00062 -0.002781 0.000334 0.003934
3.18792 15.34435 11.36937 -0.003611 0.002957 0.001418
3.08062 12.98933 16.24630 -0.003046 -0.001429 -0.000790
10.50288 5.78606 4.72005 0.001680 0.003450 -0.003600
11.53835 4.98643 11.73066 -0.004250 -0.006621 0.005320
8.57485 2.94147 15.59558 0.003364 0.005579 0.001330
10.18964 11.48785 5.56852 -0.004371 -0.004024 0.002070
5.84115 7.28904 7.40042 -0.003780 -0.001357 -0.000902
6.52590 6.76409 15.63879 0.003185 0.002058 -0.003168
6.93116 12.28299 9.86595 0.000568 0.002543 -0.017249
8.85493 12.90528 15.55066 -0.005926 -0.002778 -0.003134
15.85955 1.47939 5.61632 -0.009616 0.002647 0.001527
15.30501 2.58064 2.74011 -0.006169 0.005432 0.003404
14.68063 2.35829 8.42604 -0.004720 -0.004700 -0.001626
11.66492 2.04345 7.42415 0.000471 0.001709 -0.002078
12.71629 0.16131 9.91273 0.000662 0.004893 -0.007544
15.42394 6.37501 13.67417 -0.004343 0.006690 0.002693
13.58691 0.40537 15.54820 0.004427 0.001795 0.006805
11.78478 7.02057 7.69376 -0.006203 -0.001377 0.011214
14.71318 9.43876 13.06370 -0.000951 0.000827 0.003974
11.82439 11.96849 0.26559 0.001109 0.000857 -0.005503
15.63187 14.31272 5.45511 0.003769 -0.002919 -0.006671
12.68391 14.67843 1.28316 -0.001861 0.001055 -0.003604
16.44144 14.42453 13.83259 0.001204 -0.000507 0.008653
6.82436 4.18079 6.15395 -0.000482 0.011890 0.002139
3.48842 2.12678 14.69315 0.001202 0.005801 -0.001495
3.46015 6.41230 15.41775 -0.002116 0.006287 -0.000429
4.75680 9.81485 15.72422 -0.000117 0.005720 -0.006140
1.42974 15.81933 6.58195 0.005285 0.002028 0.010246
7.11523 6.84383 3.86158 0.011724 0.000261 0.000145
7.68848 10.50251 15.87014 -0.000471 0.002371 -0.001774
7.46085 15.86879 1.55119 0.008251 -0.000507 0.002803
15.62195 16.76342 8.07385 -0.004818 0.000281 0.003338
13.08947 4.78415 1.85782 0.004837 -0.004471 0.006763
15.95619 16.04009 16.82906 -0.003759 -0.001129 -0.004639
13.36732 2.63422 12.76991 -0.011493 0.000946 -0.000284
0.57753 6.58878 4.24030 -0.001817 0.011827 0.001220
15.22771 9.43824 4.88113 -0.008237 -0.002450 0.006837
11.09047 13.50374 10.78159 0.004609 -0.001323 0.000664
15.27361 13.05806 2.70673 -0.009025 0.011016 -0.008334
12.89687 15.29976 12.30057 -0.000202 0.009420 0.002805
4.46006 11.96911 6.75031 -0.002066 -0.002109 -0.000600
8.16481 8.22679 9.06343 -0.006836 0.001747 0.004462
13.30096 17.05751 3.11016 0.011690 0.000361 0.005932
13.76870 3.81408 5.12531 0.001551 -0.008333 -0.002439
11.43248 6.93364 15.36225 -0.004013 -0.003441 -0.012464
4.68551 2.63689 5.41617 -0.007637 -0.007034 -0.000758
5.80009 4.29026 3.44876 -0.002467 -0.009999 0.002237
0.36812 1.70363 8.04723 0.001760 0.006313 -0.000274
1.82026 0.52393 10.02775 0.002453 -0.001336 0.003151
4.79084 3.02744 12.35682 0.001103 -0.002654 0.000273
1.54354 3.14804 9.99163 0.001757 0.003496 0.003879
5.00216 5.62972 13.25683 -0.002590 0.001722 0.000970
3.00416 4.81809 11.55208 0.003560 -0.000758 0.001678
16.33855 1.43544 16.31433 0.005901 0.002463 -0.001594
16.83978 6.30757 0.10285 0.000671 0.006737 0.005145
4.35133 8.28031 4.90571 -0.000797 0.006176 -0.001082
5.66157 9.70760 2.97907 0.004615 0.002591 -0.000829
0.98333 5.35479 6.79459 -0.003194 0.002227 0.000303
1.89184 5.69257 9.33333 -0.004092 0.002214 -0.003541
4.81999 8.30292 13.58926 0.003985 0.002438 0.001536
0.11600 7.35420 8.19691 0.006219 -0.006741 -0.001272
4.33128 14.67109 5.62047 -0.000010 -0.001757 0.004274
1.69891 14.75565 0.95551 -0.000862 -0.004824 0.000022
4.09329 0.15049 5.64710 0.001249 -0.006195 -0.003357
5.67342 16.07113 3.85217 0.003988 -0.003182 -0.000421
3.06241 15.91799 3.38508 0.000927 0.001015 -0.000270
3.13625 14.10467 7.95991 -0.006299 0.002183 -0.005641
0.28245 13.47811 7.69608 -0.003466 -0.003194 -0.001286
1.16793 15.18902 9.47575 0.000090 -0.004336 -0.004989
4.58651 0.33560 12.77291 -0.001149 0.007067 0.002834
5.97829 15.73925 11.31309 -0.000531 -0.001123 -0.000916
17.05930 13.20412 16.34718 -0.000190 -0.000649 0.003167
9.68095 2.91286 5.50617 0.001520 -0.004705 0.000311
8.41156 4.31187 3.34312 -0.001029 0.002039 -0.006398
8.65390 1.36606 7.49309 -0.005865 -0.002586 0.006274
5.94932 1.25059 7.42681 -0.003102 0.001119 -0.000358
7.25423 0.32302 9.61124 -0.000386 -0.000605 -0.003079
10.20145 2.88964 13.23013 0.002683 -0.006599 0.003407
7.23324 2.92082 9.17959 0.001398 0.001933 0.004315
9.19603 5.41084 13.46507 0.003078 -0.014220 -0.013396
8.76487 4.12887 11.06082 -0.006135 -0.001864 -0.003336
6.29331 1.80917 14.19412 -0.002804 -0.003453 0.000634
6.89328 5.69921 1.34974 -0.000377 -0.002041 0.003339
9.86883 8.71872 4.68055 -0.003047 -0.004664 0.004873
7.05709 8.44149 1.17167 0.000532 -0.000994 -0.003416
10.94559 10.36720 2.69611 -0.005382 0.002658 0.003099
8.31271 10.12189 3.09363 0.006516 0.006905 0.003336
8.68455 7.00143 6.58574 0.003594 0.001836 -0.005772
7.89549 5.45800 8.76731 -0.001703 0.005146 -0.002833
10.16960 10.07703 13.82791 0.005337 0.000682 0.000582
10.90224 12.64919 13.72833 0.005784 0.003039 -0.001027
11.37674 10.98394 11.65938 -0.002057 0.004339 -0.001124
8.85117 11.89657 12.25481 -0.001009 0.001218 -0.005774
8.87133 6.94225 0.05835 -0.012124 0.004309 0.018225
6.89993 11.21335 1.08574 -0.011040 -0.003958 0.000109
10.32307 14.64110 5.57288 0.000425 -0.003927 0.003194
10.20525 0.23259 5.57482 0.005295 -0.001237 0.000006
10.74013 16.05822 3.18732 0.002093 -0.000431 -0.001756
8.36056 15.95544 4.36752 -0.001228 0.007149 0.001643
8.87407 13.39709 7.58748 0.003183 -0.000259 -0.001934
6.06314 14.04231 7.74478 0.003851 0.005011 0.000564
9.83236 15.11749 13.83974 -0.005034 0.000025 -0.003323
7.87170 14.94481 9.58535 0.004858 -0.002175 -0.004505
9.36459 0.55075 14.14660 0.004290 0.005659 -0.000079
8.45954 16.39041 11.84467 -0.004901 0.000049 0.001605
5.83689 12.67274 15.63698 0.000200 0.002220 0.000558
11.65164 0.22101 0.75870 -0.003581 -0.008973 0.004102
13.24256 2.31593 0.49437 0.001221 0.001785 0.001906
16.62712 4.12232 4.87245 0.003464 -0.003631 -0.002076
12.65025 3.07345 10.03756 -0.001276 0.001740 0.000247
0.22347 5.11123 11.38935 -0.000094 0.001905 -0.001554
14.54178 4.76444 11.34497 -0.004767 -0.000323 0.000922
11.19075 1.83121 15.72836 0.001021 0.000799 -0.000494
14.30676 7.48588 0.97781 0.031928 -0.021112 -0.007867
12.48735 9.28970 0.54404 0.001940 0.008991 0.008368
16.47845 11.71939 6.02955 0.007656 0.003188 0.000699
0.44823 10.55965 3.71433 0.008061 0.000536 -0.002961
15.63067 6.17519 6.23739 0.000906 -0.030178 -0.039824
11.24488 7.82629 6.64884 -0.005575 -0.003007 -0.006554
15.32250 11.92620 14.44451 -0.002264 -0.006035 0.003241
16.31206 11.59322 12.01732 0.003544 -0.021772 0.054986
13.70017 12.08200 12.14880 0.001601 -0.000536 0.002316
14.15195 8.38918 15.60052 -0.001110 0.001829 0.009241
12.23070 6.86639 16.55553 0.005378 0.002196 0.005628
14.62776 12.97888 7.66200 -0.014629 -0.004052 0.012235
11.78164 13.36782 7.50272 0.001892 -0.003744 -0.000824
13.01247 12.02122 9.54995 -0.001777 0.000963 0.004036
13.56868 14.63962 9.42721 -0.000066 0.000985 -0.002135
15.93384 17.12642 13.95528 0.002214 -0.008241 -0.002795
0.53000 16.24003 11.96113 0.007256 -0.000678 -0.000083
15.20844 16.04210 11.39953 0.002959 -0.000745 -0.001364
14.24832 13.55567 16.15694 -0.002475 0.000687 -0.001516
11.59987 14.21333 15.70833 0.011670 0.002106 0.009271
16.93828 4.84494 2.16781 -0.000596 -0.004230 0.009139
1.65205 0.97684 16.06678 -0.004756 -0.002947 0.004580
3.96433 10.75181 4.49698 -0.010951 0.002389 0.004481
0.24253 8.00241 10.18686 0.001163 -0.005555 0.007576
1.77901 7.63009 17.04648 -0.004544 -0.006883 0.007974
16.13431 8.81267 9.16975 -0.006357 -0.001916 0.001775
7.00359 0.82506 16.44441 0.006477 0.001634 0.003048
5.94882 2.98641 16.45005 -0.000584 -0.002494 -0.005234
10.73875 3.45105 3.34512 0.003303 -0.004403 0.006764
8.39185 10.12986 10.58343 0.004725 0.002745 -0.001901
7.08861 13.37893 0.42177 0.000947 0.000160 -0.001688
10.83944 16.88719 12.26463 -0.003592 -0.006618 -0.005193
15.39457 4.17045 0.47099 -0.002625 0.000717 0.004027
16.13980 3.84558 13.11248 0.005915 0.001418 -0.005513
0.63778 9.54902 6.01544 0.004151 -0.002249 -0.005137
13.37533 10.79369 2.37097 -0.003413 -0.004128 -0.001061
12.17812 7.68856 8.47453 0.002599 -0.001666 -0.001531
12.61640 6.40126 7.31511 -0.000140 -0.001527 -0.000176
13.20440 14.33666 4.12071 0.000610 0.001606 0.000113
0.60220 15.54007 3.10255 -0.002289 0.000971 0.005259
13.84879 12.20492 4.91382 -0.000516 0.002932 0.005228
0.91702 1.01899 2.45869 -0.004156 0.002968 0.002213
1.88035 3.64117 0.50273 0.008263 -0.003801 0.001281
3.28212 4.97696 6.01913 0.000523 0.000588 0.000628
2.81239 3.01059 7.30747 -0.001771 0.001086 -0.000371
6.01872 6.11905 10.70656 -0.001025 0.002185 0.000806
16.26615 9.82491 0.90177 -0.002430 0.001006 0.001067
2.45014 8.18131 2.62507 0.000990 -0.001535 0.001968
2.26543 8.30178 6.67510 -0.001293 -0.002064 0.002520
2.95039 11.36580 13.72203 -0.003441 0.002838 -0.000123
5.84824 9.63345 11.68026 0.007274 -0.000483 0.000390
0.62954 8.17863 14.59803 -0.000583 -0.001380 0.001585
0.88765 12.59582 2.29755 0.000405 -0.001050 -0.000444
5.93052 14.89864 14.26415 -0.008986 0.004485 0.005513
2.76466 14.47271 11.90440 0.004648 -0.001793 -0.001169
3.13964 11.88977 16.39126 -0.004261 -0.005698 -0.007530
10.77034 6.12743 3.69867 -0.000225 -0.004468 0.004148
11.33374 5.51999 10.78462 -0.002904 -0.000362 -0.000828
8.47608 3.92793 15.09325 -0.002783 0.001293 0.000010
11.23954 11.14791 5.67329 0.003060 -0.001344 -0.005107
5.89064 8.39421 7.50904 -0.001721 0.002051 -0.001083
6.84575 5.71006 15.49628 -0.000886 -0.005042 0.001451
6.46947 11.48175 9.25308 -0.001115 0.004501 0.003816
9.43533 11.97010 15.66481 -0.007402 0.005717 -0.001756
16.82894 1.13062 5.21479 0.006204 -0.000658 -0.002875
15.23049 1.48630 2.67774 -0.002728 -0.007439 0.003320
14.58654 3.38530 8.03557 -0.002501 0.000936 -0.000736
12.35476 1.84009 6.57959 -0.001902 0.000241 0.003505
12.01683 16.76033 9.30185 -0.002431 0.002439 -0.000812
15.94076 5.87101 14.51775 -0.000722 -0.003355 0.003050
13.37175 0.94371 14.60940 0.002541 0.002975 -0.002005
13.62124 9.25525 13.06532 0.001632 0.003887 0.000353
11.62191 11.39182 16.49319 -0.002366 0.006029 0.005086
15.19418 15.22863 5.87217 0.000623 0.004262 0.001794
12.44883 13.92237 2.05316 -0.005160 -0.001170 0.001073
16.73766 13.60125 13.15486 -0.002248 -0.004841 -0.002232
2.37859 1.04180 1.51414 0.002312 0.000371 -0.000102
1.06183 3.64781 16.09382 -0.004362 0.000959 -0.004087
3.54429 5.63476 4.41704 -0.002830 0.002333 -0.006518
3.93648 2.62164 8.58654 -0.001814 0.002411 -0.001040
5.24815 4.95621 9.64851 -0.000683 -0.000901 -0.003830
16.59820 8.57832 2.06894 0.005693 0.004746 -0.004385
3.30136 9.22191 1.50625 0.003276 -0.001405 -0.002946
3.23100 8.15585 8.12510 -0.006995 -0.005791 -0.003569
4.11955 11.92781 12.51882 0.001912 0.004403 -0.003930
7.20793 9.34363 12.70181 -0.000536 0.001476 -0.002030
17.06541 9.64588 15.35936 -0.002903 -0.002376 0.000031
2.52687 12.22492 1.87514 -0.004187 -0.000924 0.000941
4.36386 15.49215 14.73543 -0.005954 0.002957 -0.002357
3.63261 14.91068 10.45495 0.002574 0.002003 -0.003655
3.72813 13.36646 17.06632 -0.000218 -0.002281 0.002961
11.48088 5.54035 5.17845 -0.001458 0.000823 -0.003549
11.80729 5.77439 12.45694 -0.003911 0.005194 0.003585
8.91566 3.11892 16.62966 -0.004492 -0.000302 -0.010532
9.65386 10.88543 6.32747 0.003194 0.000743 -0.000725
5.31279 6.98688 8.32916 -0.005560 -0.002046 0.004389
7.31403 7.31770 15.09055 0.002951 -0.003173 -0.001736
6.06436 12.84062 10.27678 0.003771 -0.002202 -0.000242
8.32346 12.72370 14.58917 -0.001157 -0.002296 0.004493
15.13074 0.69518 5.33544 0.000902 -0.000415 -0.000609
16.32143 2.81290 2.37669 0.004713 0.000307 -0.003858
15.13035 2.50350 9.42904 0.000105 -0.000616 0.000105
11.60227 3.15129 7.43081 0.002443 -0.004957 -0.004976
12.11730 0.51857 10.77455 -0.001955 0.003068 0.002661
14.37532 6.01834 13.76868 -0.000062 -0.000787 0.001158
13.26801 16.52585 15.35251 0.003424 -0.001276 -0.002131
15.06373 9.05943 12.08651 -0.000239 0.001132 0.000987
10.84341 12.41337 0.53243 0.002047 0.002118 0.000481
16.51257 14.59568 4.85909 -0.004020 0.005888 0.000788
13.75812 14.87529 1.45681 0.007995 0.002231 -0.002264
0.25028 14.69448 14.29289 -0.001179 -0.001318 0.000393
6.50508 4.21226 7.20149 0.000875 -0.004453 -0.002465
7.39815 3.25749 6.01884 0.000855 -0.001551 0.005093
7.50546 5.02008 5.98577 -0.000081 -0.002422 0.001130
3.58429 3.13877 15.11211 0.003924 0.003762 0.004047
2.49868 2.03509 14.22365 0.000886 -0.002603 0.001345
3.54429 1.40777 15.52055 0.001317 0.000692 0.000905
3.36452 7.05978 16.29577 0.003686 0.006528 -0.001741
2.53399 6.46190 14.82672 0.000345 0.002653 -0.004698
3.58486 5.37984 15.78166 -0.001139 0.005191 -0.003561
5.19626 8.92450 16.18713 0.003834 0.001512 -0.001442
4.95063 10.67397 16.36726 0.010840 0.003987 0.001473
3.66186 9.64968 15.68258 0.006223 -0.004086 -0.000685
0.43261 16.22089 6.39304 -0.002236 -0.000524 -0.006140
2.11340 16.65831 6.75134 0.003598 0.002492 -0.000523
1.74380 15.29568 5.66642 -0.000800 -0.004060 -0.004617
6.25218 7.44184 3.55569 -0.001952 -0.000416 0.001703
7.10337 6.75386 4.94963 -0.002615 0.000893 0.001348
8.00689 7.42039 3.57979 -0.005686 -0.004106 0.002495
7.00142 9.70753 16.14932 0.002918 -0.004450 0.000982
7.80548 10.52770 14.77958 0.005444 0.001169 0.006000
8.66901 10.21398 16.27995 0.007428 0.001303 -0.000150
7.27959 14.81169 1.21142 -0.006772 -0.003024 -0.000512
6.76959 16.51778 0.99504 -0.001202 0.000595 -0.001466
8.50106 16.13364 1.32202 -0.000513 0.004763 -0.000815
16.23398 15.95407 7.67889 -0.001306 0.001815 0.001472
15.72925 16.73198 9.16833 0.004144 -0.000284 -0.003309
14.57121 16.53872 7.83790 0.008826 0.002001 -0.001419
12.25502 4.44534 2.49460 -0.011705 0.001826 0.003411
13.65230 5.56552 2.38179 0.000920 0.005098 -0.000636
12.66262 5.21169 0.93771 -0.002935 0.001438 -0.003998
17.01595 15.76382 16.79509 0.000991 -0.000107 0.004388
15.34401 15.13896 16.85283 -0.001122 0.000736 -0.001037
15.79058 16.54790 0.64494 0.004489 -0.000682 -0.000242
14.29063 2.06834 12.57908 0.005214 0.000337 0.000311
13.46296 3.12541 13.75043 0.008360 -0.002545 0.001458
12.51262 1.94726 12.82364 0.004528 -0.004996 -0.000937
0.95490 7.53659 4.64894 -0.000475 -0.004908 0.003492
1.41130 6.08049 3.73548 0.000041 -0.004897 -0.003526
16.96268 6.86707 3.48760 -0.003488 -0.005584 -0.005488
14.60533 9.94987 4.13179 0.012131 0.000436 0.006073
15.39665 8.40878 4.53611 0.000407 0.015658 0.004769
14.64690 9.38127 5.81456 0.009605 0.003935 -0.007400
11.39552 14.40743 10.25439 0.003053 0.008879 -0.001177
10.42880 12.94799 10.09575 -0.008358 0.000733 -0.002043
10.48074 13.78970 11.64081 -0.000867 0.001070 0.000665
15.73108 13.95673 2.26702 0.003381 -0.000592 0.000923
16.08087 12.34848 2.93353 -0.000197 -0.000547 0.004754
14.62961 12.59095 1.95302 -0.002086 -0.004174 0.004333
13.45685 14.44797 12.71164 -0.002222 0.003403 -0.001201
13.07025 16.16012 12.96626 0.002747 -0.005303 -0.001878
11.84047 15.06397 12.34239 -0.000333 -0.008070 0.001487
3.50629 11.66963 6.29862 0.007889 0.002035 -0.000640
5.27863 11.61155 6.11309 0.004445 0.000790 -0.002859
4.53766 11.46922 7.72886 0.003001 -0.001081 -0.004622
9.19551 8.08034 9.41925 -0.006708 0.000739 -0.001344
8.11325 9.21269 8.58000 0.000090 -0.004060 0.000946
7.51527 8.24633 9.94959 -0.001633 -0.002779 0.001663
13.40347 16.47700 4.03672 0.000051 0.003529 -0.004074
14.27806 17.05804 2.60937 -0.004308 0.005716 -0.003099
12.98325 0.93762 3.37968 0.002909 -0.005303 -0.003684
13.69281 3.98701 6.20481 0.001120 0.003972 -0.000609
13.68884 4.79476 4.63611 -0.000372 0.004530 0.003760
12.91178 3.20182 4.80658 0.002120 0.001807 0.004533
15.83971 6.72738 7.02353 0.011556 0.023370 0.032461
11.02692 6.36187 8.15290 0.001727 -0.001214 -0.001022
0.69780 9.22486 8.95056 0.004397 0.004685 -0.002942
16.14876 11.90131 11.11218 -0.007544 0.016224 -0.053737
10.14799 9.20118 13.40896 0.000030 -0.009295 -0.004720
9.14868 6.45667 16.41287 0.003861 -0.014388 -0.018012
15.05477 6.95660 0.63722 -0.022642 0.019002 0.010576
10.68899 7.74202 15.43789 0.006314 -0.005568 0.000924
12.06515 7.11488 14.47662 -0.005741 0.002198 0.008505
10.91190 5.97815 15.20959 -0.001457 0.002223 0.002321
-----------------------------------------------------------------------------------
total drift: 0.082636 -0.068221 0.059685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3682145569 eV
energy without entropy= -2279.3918895816 energy(sigma->0) = -2279.37610623
d Force = 0.1325351E-03[ 0.485E-04, 0.217E-03] d Energy = 0.1416346E-03-0.910E-05
d Force = 0.3466577E+00[ 0.347E+00, 0.347E+00] d Ewald = 0.3466585E+00-0.825E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3993861E-03 (-0.6828720E-02)
number of electron 1204.0000372 magnetization
augmentation part 54.0283614 magnetization
free energy = -0.227936862202E+04 energy without entropy= -0.227939230181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1238476E-03 (-0.1571592E-03)
number of electron 1204.0000372 magnetization
augmentation part 54.0284952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
0.8980
free energy = -0.227936874587E+04 energy without entropy= -0.227939241757E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1413822E-04 (-0.4934394E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0285604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
1.0640 1.6425
free energy = -0.227936873173E+04 energy without entropy= -0.227939240348E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.5007460E-05 (-0.2625108E-05)
number of electron 1204.0000372 magnetization
augmentation part 54.0285604 magnetization
free energy = -0.227936872672E+04 energy without entropy= -0.227939239679E+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 -89.4974 2 -89.9781 3 -90.2893 4 -88.6736 5 -89.6451
6 -88.9003 7 -90.0152 8 -89.2650 9 -89.2516 10 -88.8342
11 -89.0637 12 -88.8652 13 -89.4142 14 -88.7311 15 -88.5835
16 -89.8737 17 -89.9093 18 -90.1432 19 -91.0114 20 -89.6084
21 -88.6583 22 -89.4838 23 -89.0110 24 -88.1905 25 -90.1242
26 -89.0524 27 -89.2930 28 -90.0647 29 -89.1029 30 -89.1698
31 -87.6734 32 -89.1433 33 -89.3326 34 -89.1583 35 -90.0100
36 -88.8456 37 -88.5519 38 -89.2835 39 -87.9759 40 -90.6552
41 -91.3748 42 -90.9548 43 -90.1152 44 -88.9927 45 -89.8651
46 -89.1904 47 -90.1180 48 -88.5515 49 -90.5018 50 -89.1533
51 -88.8833 52 -89.3166 53 -88.5568 54 -89.3635 55 -89.4609
56 -89.2773 57 -89.2349 58 -88.9756 59 -89.0382 60 -89.3992
61 -89.4649 62 -89.4763 63 -89.7190 64 -89.7825 65 -88.0743
66 -90.4199 67 -90.2106 68 -89.2953 69 -89.8218 70 -54.0416
71 -54.2489 72 -52.8388 73 -53.4244 74 -52.8572 75 -53.3256
76 -53.0830 77 -53.0713 78 -54.7470 79 -52.7255 80 -52.9689
81 -53.3658 82 -53.2371 83 -52.9035 84 -52.8420 85 -53.0899
86 -53.1974 87 -52.2476 88 -52.4749 89 -53.6604 90 -53.0862
91 -52.8029 92 -53.3804 93 -51.8825 94 -53.3807 95 -54.2123
96 -52.8629 97 -53.4186 98 -53.1016 99 -53.3621 100 -53.2679
101 -54.3872 102 -53.1376 103 -53.0864 104 -53.1468 105 -53.3647
106 -53.3459 107 -52.5698 108 -52.8795 109 -52.7196 110 -52.5298
111 -53.1346 112 -52.4153 113 -51.5949 114 -54.5331 115 -52.8357
116 -53.7421 117 -53.1779 118 -52.6497 119 -53.3528 120 -52.8748
121 -52.7871 122 -53.1574 123 -52.6492 124 -53.1161 125 -52.6303
126 -53.6038 127 -53.3912 128 -54.0687 129 -75.3060 130 -75.0434
131 -75.3035 132 -75.4301 133 -75.0668 134 -75.3780 135 -74.9156
136 -75.2317 137 -75.7058 138 -76.5061 139 -75.1804 140 -74.9332
141 -75.5654 142 -75.5564 143 -74.6256 144 -75.6747 145 -75.9717
146 -75.6507 147 -75.9753 148 -77.2810 149 -76.0897 150 -75.5367
151 -75.5292 152 -75.3329 153 -75.1271 154 -75.2115 155 -75.5461
156 -75.5427 157 -75.2820 158 -75.6321 159 -75.5729 160 -75.4329
161 -74.3877 162 -75.1605 163 -71.5251 164 -74.4255 165 -74.9883
166 -74.9883 167 -75.3267 168 -74.8382 169 -75.3965 170 -75.0102
171 -75.2454 172 -74.8930 173 -75.2567 174 -74.9247 175 -75.1499
176 -75.1298 177 -74.6696 178 -73.5084 179 -76.0592 180 -76.0064
181 -76.1024 182 -77.2576 183 -75.6430 184 -75.5380 185 -75.1838
186 -75.4030 187 -75.0854 188 -75.3803 189 -74.1865 190 -75.8376
191 -76.5031 192 -75.7219 193 -74.8865 194 -75.4985 195 -75.0227
196 -75.3993 197 -75.4681 198 -75.4145 199 -75.5023 200 -75.3649
201 -75.2683 202 -75.1207 203 -75.4795 204 -75.4077 205 -75.4300
206 -75.3614 207 -75.1725 208 -75.6283 209 -75.5887 210 -75.3845
211 -75.4237 212 -75.5137 213 -75.3722 214 -75.3316 215 -75.5268
216 -75.1640 217 -36.7707 218 -35.8201 219 -35.1530 220 -36.9801
221 -35.7649 222 -37.0737 223 -35.1537 224 -35.0482 225 -35.4538
226 -34.9198 227 -33.9971 228 -35.2856 229 -37.6046 230 -35.2263
231 -35.4318 232 -35.4143 233 -36.6527 234 -36.6409 235 -35.6102
236 -36.0093 237 -35.4142 238 -37.6663 239 -37.9875 240 -36.9224
241 -37.1792 242 -36.7137 243 -37.0880 244 -37.0188 245 -37.0290
246 -36.5778 247 -36.8026 248 -37.2261 249 -37.0913 250 -36.5676
251 -36.8909 252 -36.9154 253 -37.0823 254 -36.1884 255 -36.1368
256 -36.8674 257 -37.0009 258 -36.4540 259 -37.1316 260 -36.0766
261 -37.3432 262 -38.0794 263 -36.8596 264 -37.2446 265 -36.9787
266 -37.1145 267 -37.1560 268 -37.0099 269 -36.8370 270 -37.2158
271 -37.2993 272 -36.9514 273 -37.7401 274 -37.9423 275 -36.9724
276 -37.1864 277 -36.8275 278 -37.2293 279 -36.9564 280 -37.0494
281 -36.5004 282 -36.6099 283 -37.2396 284 -37.0827 285 -36.7455
286 -36.8148 287 -36.8253 288 -37.1093 289 -36.1624 290 -36.6137
291 -36.8782 292 -37.0004 293 -36.3581 294 -37.0632 295 -36.1066
296 -37.4041 297 -38.2347 298 -36.9039 299 -37.1115 300 -36.9217
301 -37.1207 302 -37.2719 303 -37.0162 304 -36.9988 305 -37.1742
306 -37.4125 307 -37.1639 308 -36.5692 309 -36.5471 310 -36.6641
311 -36.7765 312 -36.7197 313 -36.8000 314 -36.5946 315 -36.6103
316 -36.6539 317 -36.3212 318 -36.1883 319 -36.5070 320 -37.0572
321 -36.9636 322 -37.1400 323 -36.3371 324 -36.4431 325 -36.4103
326 -35.5472 327 -35.5327 328 -35.5229 329 -37.6986 330 -38.0730
331 -38.0352 332 -36.8562 333 -36.7109 334 -36.8320 335 -37.5712
336 -37.4401 337 -37.1828 338 -37.1294 339 -37.1316 340 -37.2954
341 -36.4914 342 -36.5794 343 -36.4531 344 -37.1628 345 -37.2144
346 -37.2460 347 -36.6525 348 -36.6745 349 -36.6299 350 -36.6870
351 -36.5966 352 -36.5412 353 -37.0044 354 -36.9459 355 -36.9201
356 -36.5330 357 -36.6315 358 -36.4899 359 -36.8443 360 -36.8617
361 -37.0014 362 -36.4324 363 -36.5234 364 -36.5037 365 -37.3977
366 -37.6006 367 -37.5290 368 -37.1379 369 -37.2042 370 -37.3201
371 -39.2006 372 -36.7010 373 -37.0070 374 -39.7492 375 -39.5645
376 -38.9428 377 -39.7332 378 -36.3328 379 -36.4937 380 -36.2061
E-fermi : 0.7993 XC(G=0): -7.1990 alpha+bet : -6.6573
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6497 2.00000
2 -21.2128 2.00000
3 -20.6550 2.00000
4 -20.5206 2.00000
5 -20.5039 2.00000
6 -20.4028 2.00000
7 -20.3391 2.00000
8 -20.2608 2.00000
9 -20.2450 2.00000
10 -20.2151 2.00000
11 -20.1908 2.00000
12 -20.1617 2.00000
13 -20.1455 2.00000
14 -20.1034 2.00000
15 -20.0981 2.00000
16 -20.0764 2.00000
17 -20.0210 2.00000
18 -19.9232 2.00000
19 -19.8765 2.00000
20 -19.8323 2.00000
21 -19.8051 2.00000
22 -19.7762 2.00000
23 -19.7391 2.00000
24 -19.7217 2.00000
25 -19.6979 2.00000
26 -19.6735 2.00000
27 -19.6619 2.00000
28 -19.6366 2.00000
29 -19.6240 2.00000
30 -19.6123 2.00000
31 -19.5853 2.00000
32 -19.5645 2.00000
33 -19.5156 2.00000
34 -19.4845 2.00000
35 -19.4679 2.00000
36 -19.4462 2.00000
37 -19.4208 2.00000
38 -19.4008 2.00000
39 -19.3526 2.00000
40 -19.3293 2.00000
41 -19.3081 2.00000
42 -19.3035 2.00000
43 -19.2828 2.00000
44 -19.2762 2.00000
45 -19.2324 2.00000
46 -19.2280 2.00000
47 -19.1941 2.00000
48 -19.1884 2.00000
49 -19.1777 2.00000
50 -19.1454 2.00000
51 -19.1399 2.00000
52 -19.1253 2.00000
53 -19.1091 2.00000
54 -19.0859 2.00000
55 -19.0677 2.00000
56 -19.0501 2.00000
57 -19.0347 2.00000
58 -19.0213 2.00000
59 -19.0091 2.00000
60 -18.9832 2.00000
61 -18.9672 2.00000
62 -18.9483 2.00000
63 -18.9469 2.00000
64 -18.9361 2.00000
65 -18.9088 2.00000
66 -18.8639 2.00000
67 -18.8609 2.00000
68 -18.8543 2.00000
69 -18.8527 2.00000
70 -18.7932 2.00000
71 -18.7908 2.00000
72 -18.7794 2.00000
73 -18.7693 2.00000
74 -18.7311 2.00000
75 -18.7007 2.00000
76 -18.6639 2.00000
77 -18.6418 2.00000
78 -18.6276 2.00000
79 -18.6095 2.00000
80 -18.5765 2.00000
81 -18.4810 2.00000
82 -18.3572 2.00000
83 -18.3360 2.00000
84 -18.2997 2.00000
85 -18.0636 2.00000
86 -17.9683 2.00000
87 -17.1605 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.123 26.684 0.002 0.011 -0.014 0.004 0.021 -0.026
26.684 37.240 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.969 0.001
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0.004 0.006 7.968 0.001 0.003 14.870 0.002 0.006
0.021 0.030 0.001 7.969 0.001 0.002 14.870 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.882
total augmentation occupancy for first ion, spin component: 1
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-0.987 0.560 0.099 3.624 0.603 -0.020 -0.937 -0.296
-1.037 0.844 -0.259 0.603 4.398 0.056 -0.292 -1.325
-0.054 0.040 -0.841 -0.020 0.056 0.224 0.003 -0.011
0.388 -0.209 -0.020 -0.937 -0.292 0.003 0.258 0.123
0.447 -0.327 0.057 -0.296 -1.325 -0.011 0.123 0.418
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1009.63688 1009.63688 1009.63688
Ewald -5184.65572 -8309.82387 -4983.76420 707.62938 -1739.57144 950.13827
Hartree 13020.06728 10476.87753 12488.08206 443.40208 -1741.78292 459.05954
E(xc) -4966.74826 -4968.42810 -4965.49475 1.49225 0.60579 1.38792
Local -22788.54671-17165.69485-22378.38765 -1115.71916 3534.03753 -1334.03931
n-local -577.77322 -581.11976 -542.03354 -10.73772 -3.85374 6.74819
augment 254.62587 256.66061 245.88310 0.32367 -2.26710 -5.08391
Kinetic 19036.69405 19120.51972 18898.33783 -26.02719 -37.44644 -105.15811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -196.6998386 -161.3718206 -227.7402636 0.3632992 9.7216845 -26.9474065
in kB -62.4776847 -51.2564616 -72.3370415 0.1153946 3.0878944 -8.5592931
external PRESSURE = -62.0237293 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5044.17
direct lattice vectors reciprocal lattice vectors
17.150000000 0.042875000 0.000000000 0.058309402 -0.000145774 0.000000000
0.042875000 17.150000000 0.000000000 -0.000145774 0.058309402 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150053594 17.150053594 17.150000000 0.058309585 0.058309585 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.128E+03 -.234E+02 -.337E+02 0.132E+03 0.226E+02 0.287E+02 -.460E+01 0.833E+00 0.505E+01 -.680E-03 0.681E-03 -.447E-03
0.729E+02 0.572E+01 0.117E+02 -.742E+02 -.142E+01 -.108E+02 0.130E+01 -.431E+01 -.957E+00 0.139E-03 0.828E-03 0.121E-03
-.455E+02 0.476E+02 -.166E+02 0.484E+02 -.490E+02 0.217E+02 -.296E+01 0.136E+01 -.502E+01 0.859E-04 0.684E-03 -.110E-02
0.630E+02 -.198E+02 0.539E+02 -.597E+02 0.240E+02 -.490E+02 -.325E+01 -.426E+01 -.487E+01 0.247E-05 -.751E-03 0.423E-03
-.399E+02 -.171E+02 0.248E+02 0.405E+02 0.169E+02 -.265E+02 -.618E+00 0.163E+00 0.166E+01 0.222E-03 0.397E-04 0.202E-03
0.718E+02 -.324E+01 -.105E+03 -.748E+02 0.495E+01 0.111E+03 0.305E+01 -.171E+01 -.539E+01 -.354E-03 -.124E-03 -.866E-03
0.372E+02 -.614E+02 -.823E+02 -.351E+02 0.606E+02 0.797E+02 -.211E+01 0.808E+00 0.259E+01 -.721E-03 -.571E-03 0.201E-03
0.361E+01 -.759E+02 -.236E+01 0.110E+01 0.756E+02 0.429E-01 -.471E+01 0.302E+00 0.231E+01 -.457E-04 0.258E-04 -.419E-03
-.955E+02 -.177E+02 0.206E+02 0.102E+03 0.229E+02 -.219E+02 -.607E+01 -.523E+01 0.126E+01 -.560E-03 -.680E-03 -.324E-03
0.147E+02 -.348E+02 -.459E+02 -.164E+02 0.313E+02 0.482E+02 0.172E+01 0.353E+01 -.224E+01 0.495E-05 -.880E-03 0.379E-03
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0.873E+02 -.846E+02 -.151E+02 -.895E+02 0.904E+02 0.156E+02 0.226E+01 -.580E+01 -.484E+00 -.361E-03 -.533E-03 -.346E-03
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0.269E+02 0.990E+00 -.553E+02 -.316E+02 -.128E+01 0.603E+02 0.471E+01 0.292E+00 -.502E+01 -.354E-03 0.677E-03 -.497E-03
0.565E+02 -.307E+02 0.652E+02 -.576E+02 0.332E+02 -.616E+02 0.113E+01 -.247E+01 -.363E+01 0.268E-03 -.616E-03 -.298E-03
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0.323E+02 0.188E+02 0.108E+03 -.310E+02 -.188E+02 -.104E+03 -.133E+01 -.649E-01 -.414E+01 0.270E-04 0.160E-02 0.702E-03
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0.103E+03 -.407E+02 0.384E+02 -.101E+03 0.393E+02 -.390E+02 -.121E+01 0.143E+01 0.539E+00 0.293E-03 -.215E-03 -.501E-03
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0.714E+02 0.940E+02 -.872E+02 -.748E+02 -.955E+02 0.870E+02 0.338E+01 0.147E+01 0.180E+00 0.261E-03 0.204E-03 -.905E-03
0.549E+02 0.772E+01 -.186E+03 -.541E+02 -.660E+01 0.189E+03 -.761E+00 -.112E+01 -.298E+01 0.172E-03 -.905E-04 -.300E-03
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0.237E+02 -.473E+02 -.898E+02 -.310E+02 0.512E+02 0.887E+02 0.725E+01 -.392E+01 0.109E+01 -.300E-03 -.775E-03 0.298E-03
0.147E+02 -.736E+02 -.667E+02 -.168E+02 0.748E+02 0.691E+02 0.207E+01 -.125E+01 -.243E+01 -.266E-03 -.116E-03 -.999E-03
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0.139E+02 -.439E+02 -.212E+02 -.162E+02 0.495E+02 0.166E+02 0.234E+01 -.556E+01 0.459E+01 0.489E-03 0.562E-03 -.688E-03
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0.407E+02 -.103E+03 -.465E+02 -.409E+02 0.109E+03 0.511E+02 0.184E+00 -.657E+01 -.459E+01 -.767E-04 -.106E-02 0.322E-03
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0.252E+02 0.109E+03 0.212E+02 -.249E+02 -.110E+03 -.203E+02 -.240E+00 0.547E+00 -.911E+00 -.522E-03 -.826E-03 -.196E-04
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0.761E+01 0.107E+03 0.562E+02 -.899E+01 -.110E+03 -.595E+02 0.139E+01 0.264E+01 0.327E+01 -.423E-03 0.296E-04 0.363E-03
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0.216E+02 0.132E+03 0.334E+02 -.233E+02 -.133E+03 -.263E+02 0.169E+01 0.755E+00 -.706E+01 0.291E-03 0.273E-03 0.107E-02
0.861E+02 -.230E+02 -.104E+03 -.912E+02 0.188E+02 0.107E+03 0.502E+01 0.421E+01 -.265E+01 -.130E-02 0.132E-03 0.507E-04
0.725E+01 0.114E+02 -.162E+02 -.851E+01 -.125E+02 0.165E+02 0.126E+01 0.115E+01 -.264E+00 -.234E-03 0.350E-03 0.418E-03
-.187E+02 -.330E+02 0.110E+02 0.259E+02 0.354E+02 -.128E+02 -.724E+01 -.236E+01 0.181E+01 -.353E-03 -.284E-03 -.403E-03
-.483E+01 -.291E+02 -.891E+01 0.732E+01 0.250E+02 0.383E+01 -.249E+01 0.410E+01 0.509E+01 0.327E-03 0.544E-03 -.348E-03
0.503E+02 -.196E+02 0.614E+02 -.554E+02 0.167E+02 -.598E+02 0.514E+01 0.296E+01 -.157E+01 0.817E-03 -.125E-03 0.689E-03
-.530E+02 -.620E+02 -.169E+02 0.484E+02 0.646E+02 0.216E+02 0.458E+01 -.251E+01 -.472E+01 0.164E-03 0.274E-03 -.879E-03
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0.915E+01 0.149E+02 0.613E+02 -.584E+01 -.148E+02 -.604E+02 -.331E+01 -.784E-01 -.912E+00 0.463E-04 0.438E-04 -.126E-03
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-.544E+01 0.362E+02 -.996E+02 0.185E+00 -.369E+02 0.103E+03 0.525E+01 0.650E+00 -.345E+01 -.610E-03 -.211E-03 -.319E-03
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0.110E+02 0.270E+02 -.156E+02 -.143E+01 -.275E+02 0.164E+02 -.962E+01 0.428E+00 -.843E+00 -.378E-03 0.401E-03 0.191E-03
0.510E+02 0.217E+02 0.162E+02 -.516E+02 -.224E+02 -.167E+02 0.610E+00 0.610E+00 0.551E+00 0.892E-03 -.486E-03 0.323E-03
0.331E+01 0.536E+02 0.870E+02 -.476E+00 -.560E+02 -.820E+02 -.283E+01 0.240E+01 -.501E+01 0.103E-02 0.228E-03 0.101E-02
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0.120E+02 -.506E+02 0.179E+02 -.185E+02 0.524E+02 -.113E+02 0.645E+01 -.174E+01 -.665E+01 0.327E-03 -.303E-03 -.122E-03
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0.579E+02 -.117E+02 0.530E+02 -.539E+02 0.123E+02 -.521E+02 -.400E+01 -.602E+00 -.874E+00 0.180E-03 -.844E-03 0.963E-04
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0.293E+02 -.155E+03 -.125E+03 -.299E+02 0.160E+03 0.130E+03 0.609E+00 -.495E+01 -.485E+01 -.280E-03 -.858E-03 -.666E-03
0.904E+02 0.218E+02 0.768E+02 -.871E+02 -.228E+02 -.745E+02 -.329E+01 0.100E+01 -.229E+01 -.595E-04 -.336E-03 -.796E-04
0.564E+02 0.130E+02 0.565E+02 -.567E+02 -.796E+01 -.535E+02 0.338E+00 -.506E+01 -.303E+01 -.238E-03 -.163E-03 0.421E-03
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0.463E+02 0.207E+02 -.567E+02 -.480E+02 -.240E+02 0.531E+02 0.170E+01 0.327E+01 0.366E+01 0.653E-03 -.252E-03 -.767E-03
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0.627E+01 -.579E+02 0.211E+02 -.749E+01 0.544E+02 -.236E+02 0.122E+01 0.353E+01 0.251E+01 0.598E-03 0.327E-03 0.517E-03
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0.103E+02 -.373E+02 0.274E+02 -.531E+01 0.382E+02 -.284E+02 -.500E+01 -.962E+00 0.942E+00 0.871E-04 -.359E-03 0.242E-03
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-.180E+02 -.321E+02 -.855E+01 0.201E+02 0.338E+02 0.115E+02 -.215E+01 -.166E+01 -.295E+01 0.142E-03 0.410E-03 -.640E-03
-.120E+03 0.144E+02 -.132E+03 0.123E+03 -.179E+02 0.137E+03 -.273E+01 0.344E+01 -.494E+01 0.463E-03 -.486E-03 0.631E-03
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0.113E+00 0.241E+02 -.603E+02 0.398E+01 -.241E+02 0.621E+02 -.409E+01 -.443E-01 -.183E+01 -.549E-03 -.774E-03 -.362E-03
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0.197E+02 0.165E+02 -.436E+02 -.230E+02 -.153E+02 0.394E+02 0.332E+01 -.117E+01 0.419E+01 -.177E-03 0.779E-05 -.709E-04
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0.212E+02 0.213E+02 -.551E+01 -.255E+02 -.246E+02 0.577E+01 0.432E+01 0.334E+01 -.263E+00 0.104E-03 -.802E-04 0.476E-04
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0.286E+02 -.114E+02 0.394E+02 -.323E+02 0.125E+02 -.431E+02 0.374E+01 -.117E+01 0.370E+01 -.207E-04 0.103E-03 -.635E-04
0.362E+02 -.920E+01 0.252E+02 -.393E+02 0.117E+02 -.289E+02 0.312E+01 -.247E+01 0.368E+01 0.718E-04 -.138E-03 0.129E-04
0.904E+01 0.401E+02 0.129E+02 -.831E+01 -.452E+02 -.145E+02 -.738E+00 0.512E+01 0.166E+01 -.960E-04 0.520E-04 0.558E-05
0.362E+02 0.980E+01 -.464E+02 -.391E+02 -.101E+02 0.510E+02 0.292E+01 0.309E+00 -.454E+01 0.434E-04 -.118E-03 -.426E-04
0.836E+01 -.406E+02 0.302E+02 -.688E+01 0.453E+02 -.329E+02 -.148E+01 -.466E+01 0.270E+01 0.210E-04 0.155E-04 0.655E-04
0.398E+02 0.332E+02 0.435E+02 -.431E+02 -.358E+02 -.469E+02 0.330E+01 0.260E+01 0.333E+01 -.648E-04 -.634E-04 0.153E-03
0.340E+02 -.169E+02 -.139E+02 -.372E+02 0.184E+02 0.183E+02 0.320E+01 -.149E+01 -.441E+01 -.142E-03 0.234E-04 0.521E-04
-.251E+02 -.358E+02 0.106E+02 0.274E+02 0.402E+02 -.128E+02 -.227E+01 -.435E+01 0.219E+01 0.187E-03 -.104E-03 0.158E-03
-.278E+02 0.262E+02 -.365E+01 0.318E+02 -.298E+02 0.474E+01 -.400E+01 0.356E+01 -.108E+01 0.679E-04 -.957E-04 0.124E-03
0.182E+02 0.289E+02 0.213E+02 -.214E+02 -.313E+02 -.251E+02 0.318E+01 0.238E+01 0.378E+01 0.220E-03 -.179E-03 0.130E-03
-.270E+02 0.290E+02 -.256E+02 0.297E+02 -.332E+02 0.277E+02 -.269E+01 0.425E+01 -.208E+01 -.348E-04 0.161E-03 -.181E-03
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0.342E+02 -.349E+01 -.304E+01 -.399E+02 0.221E+01 0.331E+01 0.562E+01 0.127E+01 -.264E+00 -.988E-04 0.136E-03 -.233E-04
0.427E+02 0.300E+02 0.159E+02 -.475E+02 -.315E+02 -.182E+02 0.476E+01 0.155E+01 0.228E+01 -.319E-03 -.967E-04 0.171E-03
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0.586E+01 0.473E+02 -.481E+02 -.552E+01 -.498E+02 0.528E+02 -.342E+00 0.248E+01 -.472E+01 -.171E-03 -.265E-04 0.286E-03
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0.366E+01 -.534E+02 0.142E+02 -.385E+01 0.582E+02 -.165E+02 0.194E+00 -.485E+01 0.232E+01 0.100E-03 -.113E-03 0.103E-03
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0.876E+01 -.455E+02 -.188E+02 -.101E+02 0.505E+02 0.201E+02 0.138E+01 -.500E+01 -.136E+01 -.578E-05 0.493E-04 0.155E-04
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0.232E+02 -.577E+02 -.646E+02 -.217E+02 0.622E+02 0.710E+02 -.149E+01 -.448E+01 -.638E+01 0.145E-03 0.215E-03 0.303E-03
0.803E+01 0.236E+02 -.407E+02 -.118E+02 -.270E+02 0.431E+02 0.377E+01 0.333E+01 -.239E+01 -.391E-04 -.146E-04 -.108E-04
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0.372E+02 -.317E+02 0.121E+02 -.410E+02 0.358E+02 -.118E+02 0.388E+01 -.414E+01 -.379E+00 0.223E-04 0.523E-04 -.154E-03
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0.187E+02 0.430E+02 0.101E+02 -.215E+02 -.480E+02 -.111E+02 0.281E+01 0.498E+01 0.102E+01 0.372E-04 0.243E-03 -.117E-03
-----------------------------------------------------------------------------------------------
-.184E+02 0.160E+02 0.271E+02 -.106E-11 0.173E-11 0.947E-12 0.185E+02 -.160E+02 -.271E+02 -.864E-02 0.986E-02 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68816 1.48025 17.06696 0.002756 -0.007228 -0.003834
4.51670 1.48602 6.59097 0.001042 -0.003231 -0.004994
16.88409 4.76496 0.68899 -0.016357 -0.000167 -0.002116
5.34811 4.13363 5.05451 0.000478 0.002854 -0.000396
1.70458 1.81675 9.00493 -0.001990 0.000962 0.001059
4.82668 1.80862 13.45764 -0.002842 0.004616 -0.002812
1.65083 4.67106 10.61124 -0.003599 0.002131 0.001197
4.63848 4.62762 11.99181 -0.000375 0.003463 0.000752
0.32320 7.88305 17.00736 -0.006404 -0.015341 0.004480
4.36410 7.13937 6.15010 -0.008604 0.003959 0.004882
1.18777 10.23530 2.22950 -0.000774 -0.001210 -0.003641
4.23150 9.49887 3.76184 -0.001635 0.002548 0.000519
1.49663 6.44526 7.93408 -0.007761 -0.000384 -0.001730
4.97311 6.85007 14.42489 0.004766 -0.000748 -0.001622
5.11050 9.99066 13.85938 0.008107 -0.000101 -0.003340
1.41514 13.25406 0.05128 -0.001381 0.007040 -0.000681
4.52809 13.78852 7.05489 -0.011162 0.003759 -0.002008
1.72986 15.88691 2.19585 -0.002324 -0.004215 0.000867
4.17516 15.99451 4.65188 -0.002649 -0.001121 -0.002147
1.50991 14.59713 7.97908 0.015077 0.001168 -0.000215
4.46329 13.03717 14.78731 0.002621 -0.007895 -0.004511
1.64809 16.18770 10.72439 0.007528 -0.006566 -0.001764
4.68697 15.87741 12.37480 -0.000410 0.000588 0.005638
6.91439 2.12191 15.69410 -0.000914 -0.000533 0.001937
9.98803 1.62017 6.54214 0.005264 -0.002033 0.006254
7.07298 5.24973 2.94566 0.004298 0.000281 -0.002092
9.75926 4.08191 4.28140 -0.001508 0.003334 -0.002125
7.27552 1.47205 8.43255 -0.000260 -0.000331 -0.003919
9.88631 2.06273 14.61757 -0.004345 0.003910 0.009583
7.53423 4.35375 9.99577 -0.003545 0.000999 -0.003517
9.81768 4.39652 12.43699 -0.002782 0.013956 0.003767
7.24121 7.01552 0.32928 0.004568 0.002463 0.002368
10.00138 7.37258 5.65961 -0.001126 -0.001729 -0.006008
7.00931 9.90383 2.01718 -0.001905 -0.003312 0.001073
9.76395 10.19519 3.88774 -0.004462 -0.006043 -0.002995
7.66701 6.87169 7.90164 -0.001600 -0.001612 -0.000470
7.66965 11.19347 11.31921 0.003292 -0.003087 0.004142
10.30121 11.39738 12.86265 0.003997 -0.002714 0.003099
7.21728 12.20890 16.60730 -0.000979 -0.003415 0.002278
10.28026 13.27164 6.58882 0.004050 0.001589 -0.002203
7.15977 15.98613 3.33421 0.000226 0.001139 0.003038
10.03339 16.00976 4.69954 0.005821 -0.000205 -0.004345
7.50621 13.66197 8.61867 0.006572 -0.005376 -0.001498
10.26193 13.81047 14.77470 0.007903 0.005254 -0.006634
7.39802 16.15817 10.60511 -0.001633 -0.000430 0.002795
9.62686 16.52625 13.01431 0.001478 -0.003089 -0.001515
12.34304 1.18345 16.72028 0.000382 0.001894 -0.000253
15.97475 1.35293 7.52921 -0.002794 -0.000589 0.000727
14.07658 3.28570 1.49049 0.000793 0.000921 -0.004027
15.39439 3.03188 4.65628 -0.004561 0.000476 0.003762
12.92105 1.83005 8.96307 -0.002146 0.005034 0.003972
15.46150 0.18995 15.57636 -0.003027 -0.005895 -0.002672
13.03884 3.89752 11.43508 0.004014 0.000986 -0.007113
15.91266 5.05509 12.26745 0.002063 -0.006882 -0.004098
13.28603 8.05467 16.96534 -0.000623 -0.003264 0.001387
17.01243 5.55857 5.57927 -0.002409 0.000347 0.003651
12.16010 10.58609 1.54028 -0.006065 0.002137 -0.000219
16.82550 10.34862 5.16350 -0.001066 -0.005336 -0.004111
15.31572 8.20741 14.39464 -0.002685 0.001451 -0.005644
12.39255 12.17133 11.09770 0.010263 0.012253 0.005569
14.95881 11.30620 12.94238 -0.002949 0.002353 0.001382
12.66181 13.60403 16.83107 -0.002031 -0.004052 -0.000672
16.07092 13.11748 6.80104 0.000191 0.006697 0.000073
11.99481 16.29226 2.01806 -0.006351 0.000581 -0.000826
14.39321 13.45586 4.31127 -0.004054 0.001458 -0.000390
13.21189 13.28827 8.49141 0.000654 0.006640 -0.003877
15.69653 13.32168 15.27593 -0.000733 -0.000871 0.001248
13.68114 15.80482 10.68119 -0.003650 -0.001762 -0.001883
16.22632 15.98999 12.73706 -0.004007 0.002495 0.003332
1.37145 0.57043 1.55337 0.003834 -0.004514 -0.005469
0.91236 3.41523 0.01550 0.001087 -0.001472 0.002527
4.05019 5.44052 5.37802 0.001630 -0.006771 0.001937
3.22984 2.15158 7.87208 0.004380 -0.001364 0.005591
5.83335 5.03514 10.58528 0.001348 0.002076 -0.001196
17.07322 9.16008 1.25754 0.000649 -0.001851 0.010018
2.80738 9.22036 2.49799 0.005099 -0.004798 0.006002
2.84865 7.57093 7.26814 -0.004495 -0.000018 0.004206
17.16563 8.43298 9.18090 -0.001298 -0.005078 -0.006539
4.02412 11.57053 13.55747 0.000997 0.008466 0.001882
6.48074 10.14069 12.44581 -0.004982 0.000540 -0.003864
16.97295 8.54493 15.28210 -0.004726 0.000417 0.001888
1.48132 12.03315 1.55413 0.005377 -0.002431 -0.001543
4.85650 14.82189 14.00070 0.000915 -0.000710 0.001940
3.18812 15.34436 11.36933 -0.006773 0.002244 -0.001953
3.08051 12.98922 16.24623 -0.001319 0.000563 0.000726
10.50290 5.78580 4.71989 0.000136 0.008341 -0.001682
11.53813 4.98635 11.73088 0.003223 -0.001684 0.001705
8.57462 2.94171 15.59540 0.008737 0.002253 -0.002171
10.18973 11.48771 5.56845 -0.006007 -0.002943 0.002286
5.84080 7.28903 7.40044 -0.001633 -0.001837 0.001446
6.52605 6.76387 15.63869 0.003914 0.005550 -0.003507
6.93119 12.28308 9.86573 0.003479 -0.000721 -0.014694
8.85490 12.90542 15.55061 -0.012237 -0.001725 -0.001615
15.85969 1.47943 5.61624 -0.008704 -0.000337 -0.000225
15.30505 2.58046 2.74026 -0.005300 0.004399 -0.002565
14.68046 2.35808 8.42597 0.000608 -0.001139 -0.001285
11.66487 2.04339 7.42412 0.001905 0.001600 0.001420
12.71626 0.16161 9.91262 0.000103 -0.001229 -0.005419
15.42390 6.37498 13.67419 -0.006555 0.004188 0.001551
13.58719 0.40558 15.54829 -0.001759 -0.001758 0.003305
11.78452 7.02042 7.69415 -0.000053 -0.001532 0.000810
14.71321 9.43880 13.06385 -0.001472 -0.001417 0.003952
11.82440 11.96874 0.26569 -0.000089 -0.005932 -0.001467
15.63169 14.31283 5.45493 0.004490 -0.001822 0.002565
12.68392 14.67841 1.28309 -0.001490 0.001821 0.000206
16.44143 14.42436 13.83271 0.001293 0.001178 0.005232
6.82450 4.18090 6.15407 -0.005351 0.001121 -0.000512
3.48847 2.12711 14.69322 0.000320 0.003673 0.000106
3.46010 6.41274 15.41765 0.001212 0.004831 -0.002511
4.75706 9.81514 15.72411 0.003469 0.001483 -0.004649
1.42985 15.81950 6.58204 -0.002140 -0.001243 0.005599
7.11530 6.84385 3.86173 0.003041 -0.001443 -0.002004
7.68870 10.50233 15.87029 0.004118 0.005899 -0.002283
7.46105 15.86879 1.55124 0.000161 -0.001979 0.001228
15.62211 16.76352 8.07396 0.001432 -0.001488 0.000015
13.08925 4.78426 1.85796 0.000306 -0.004987 0.002858
15.95618 16.03992 16.82897 0.002606 0.004642 -0.003400
13.36730 2.63408 12.76997 -0.001764 0.002190 -0.003188
0.57735 6.58886 4.24022 -0.001908 0.001735 0.001037
15.22782 9.43851 4.88135 -0.000570 0.001105 0.004311
11.09041 13.50397 10.78143 0.001217 -0.000648 0.002379
15.27347 13.05824 2.70658 -0.004983 0.006771 -0.002200
12.89677 15.29984 12.30064 0.003333 0.006118 0.001202
4.46032 11.96906 6.75023 0.001526 0.001674 0.000055
8.16446 8.22673 9.06363 -0.006087 -0.001030 -0.000043
13.30116 17.05747 3.11022 0.004701 0.000144 0.001055
13.76865 3.81416 5.12531 0.001062 -0.002821 -0.000607
11.43251 6.93337 15.36209 -0.002063 0.006694 -0.003224
4.68544 2.63667 5.41579 -0.007093 -0.006249 0.002256
5.80011 4.28986 3.44874 -0.001037 -0.007044 0.000203
0.36820 1.70389 8.04733 0.000066 0.005095 -0.002114
1.82024 0.52392 10.02782 0.002918 -0.001546 0.002170
4.79108 3.02751 12.35671 -0.000678 -0.001395 0.000624
1.54359 3.14808 9.99172 0.001309 -0.004160 0.000158
5.00214 5.62981 13.25680 -0.002918 -0.000481 -0.002040
3.00410 4.81810 11.55203 0.002428 -0.000906 0.000466
16.33874 1.43563 16.31426 0.000263 -0.001538 -0.004291
16.83959 6.30762 0.10325 0.000705 0.003057 0.003128
4.35138 8.28052 4.90577 -0.002153 0.003235 0.000030
5.66160 9.70780 2.97933 0.002047 0.001507 -0.001323
0.98326 5.35477 6.79437 0.000401 0.003269 0.005185
1.89165 5.69251 9.33319 -0.003401 0.003709 -0.005230
4.82015 8.30300 13.58922 0.003895 0.002256 -0.000793
0.11568 7.35402 8.19684 0.006979 -0.002257 -0.001460
4.33115 14.67117 5.62062 0.001513 -0.001604 0.003309
1.69884 14.75553 0.95553 -0.001388 -0.004519 0.000978
4.09339 0.15043 5.64698 0.000722 -0.001371 0.000135
5.67353 16.07082 3.85224 0.002493 -0.001386 -0.000587
3.06242 15.91806 3.38501 0.000913 0.000705 0.000720
3.13617 14.10475 7.95968 -0.007168 0.000550 -0.002977
0.28241 13.47794 7.69598 -0.001002 -0.000817 0.001722
1.16778 15.18892 9.47570 0.001305 -0.004123 -0.004032
4.58650 0.33580 12.77302 -0.002551 -0.000212 -0.000818
5.97821 15.73910 11.31314 0.001506 0.000755 -0.002695
17.05924 13.20411 16.34721 0.000089 -0.000997 0.003442
9.68119 2.91271 5.50633 -0.001261 -0.001338 -0.001940
8.41169 4.31210 3.34277 0.001998 -0.000540 -0.000542
8.65398 1.36597 7.49330 -0.004290 -0.001858 0.003266
5.94931 1.25053 7.42669 -0.002010 0.002814 0.001041
7.25423 0.32291 9.61109 -0.001512 0.000011 -0.001090
10.20159 2.88986 13.23020 0.001039 -0.010159 0.004425
7.23344 2.92075 9.17976 -0.001271 0.000298 0.000918
9.19587 5.41060 13.46487 -0.002084 -0.004895 -0.006474
8.76474 4.12874 11.06075 -0.006020 -0.000483 -0.004679
6.29318 1.80891 14.19417 -0.001111 -0.002713 -0.000221
6.89334 5.69921 1.34988 -0.003146 -0.001632 0.000887
9.86853 8.71864 4.68060 -0.001746 -0.004314 0.004655
7.05719 8.44151 1.17154 -0.000210 0.000958 -0.001039
10.94532 10.36747 2.69623 -0.003015 0.000317 0.001408
8.31267 10.12227 3.09353 0.000879 0.005110 -0.000002
8.68438 7.00141 6.58559 0.001881 0.001375 -0.000308
7.89564 5.45808 8.76721 -0.003814 0.000906 -0.000760
10.16999 10.07679 13.82779 0.004261 -0.005634 -0.000910
10.90222 12.64925 13.72822 0.004559 0.001604 0.001430
11.37667 10.98412 11.65911 0.002936 0.002319 -0.001796
8.85159 11.89646 12.25470 -0.004495 0.003357 -0.004217
8.87130 6.94176 0.05856 -0.001571 -0.003705 0.000746
6.89911 11.21334 1.08557 -0.007317 -0.001933 -0.000962
10.32305 14.64109 5.57282 0.000255 -0.001245 0.001543
10.20555 0.23259 5.57493 0.004388 0.000076 0.000925
10.74020 16.05833 3.18724 -0.000860 -0.001403 0.002266
8.36066 15.95604 4.36754 -0.002224 0.004667 0.001010
8.87424 13.39702 7.58729 0.000558 0.000444 0.001637
6.06329 14.04243 7.74484 0.005531 0.004302 0.001931
9.83198 15.11730 13.83956 -0.002074 -0.000261 -0.000262
7.87171 14.94479 9.58532 0.005533 0.003723 0.001438
9.36478 0.55072 14.14655 0.003966 0.004589 -0.000788
8.45926 16.39047 11.84480 -0.003717 0.000512 0.001696
5.83686 12.67267 15.63716 0.001222 0.002594 -0.001355
11.65146 0.22088 0.75894 -0.000909 -0.001040 -0.004180
13.24260 2.31593 0.49443 -0.000867 0.001087 0.000971
16.62732 4.12222 4.87254 0.000050 -0.004302 -0.003373
12.65009 3.07353 10.03751 0.002171 0.004818 0.004177
0.22340 5.11135 11.38914 0.000242 0.001746 -0.001183
14.54186 4.76459 11.34499 -0.004769 -0.000965 -0.000850
11.19076 1.83145 15.72839 0.001085 -0.001630 0.001012
14.30721 7.48529 0.97773 -0.006837 0.007093 -0.000362
12.48742 9.28966 0.54428 0.005262 0.002133 0.003699
16.47893 11.71946 6.02972 0.005208 0.005326 -0.000041
0.44835 10.55954 3.71414 0.005965 0.001748 0.000800
15.63088 6.17486 6.23714 -0.005472 -0.001708 -0.002179
11.24510 7.82609 6.64869 -0.010647 -0.005329 -0.001815
15.32245 11.92601 14.44477 -0.000945 -0.005471 0.000693
16.31223 11.59280 12.01772 0.003123 -0.000782 -0.003189
13.70040 12.08215 12.14905 -0.003710 -0.001187 -0.002433
14.15200 8.38933 15.60062 0.000356 0.000730 0.006419
12.23064 6.86663 16.55563 0.004715 -0.002776 0.001666
14.62774 12.97876 7.66230 -0.008300 -0.002844 0.006981
11.78175 13.36755 7.50275 0.002094 -0.001695 0.000011
13.01255 12.02128 9.55021 -0.000940 0.000691 0.002378
13.56859 14.63965 9.42727 0.001515 0.004164 0.000367
15.93388 17.12612 13.95512 0.001691 -0.002922 0.002165
0.53008 16.24005 11.96105 0.007315 -0.001430 0.000488
15.20853 16.04197 11.39945 0.002946 -0.000576 -0.000048
14.24813 13.55569 16.15687 0.001672 0.000519 -0.002071
11.59998 14.21320 15.70855 -0.000186 0.003953 -0.000418
16.93799 4.84478 2.16805 0.000024 -0.004552 0.004810
1.65196 0.97647 16.06689 -0.004042 -0.002529 0.004036
3.96357 10.75189 4.49717 -0.009564 -0.000387 0.002035
0.24242 8.00217 10.18673 0.003480 -0.003235 0.005086
1.77869 7.62942 17.04697 -0.003927 -0.006059 0.007614
16.13436 8.81254 9.16998 -0.003885 -0.001054 0.000450
7.00422 0.82521 16.44451 0.005963 0.001793 0.002513
5.94867 2.98645 16.44978 0.001994 -0.004906 -0.006382
10.73922 3.45077 3.34558 0.000792 -0.003701 0.006746
8.39221 10.13001 10.58359 0.003788 0.003270 -0.002515
7.08854 13.37898 0.42172 0.002345 -0.000651 -0.001785
10.83916 16.88682 12.26419 -0.002310 -0.006106 -0.005040
15.39427 4.17066 0.47105 -0.001518 0.000339 0.003963
16.14023 3.84538 13.11221 0.004771 0.003504 -0.006340
0.63796 9.54870 6.01503 0.005297 -0.001564 -0.003897
13.37507 10.79341 2.37093 -0.000891 -0.003595 0.001253
12.17830 7.68864 8.47439 0.000664 -0.001422 0.001806
12.61621 6.40137 7.31509 -0.001021 -0.002916 0.002806
13.20432 14.33693 4.12082 0.004306 -0.002504 0.000947
0.60207 15.54020 3.10289 -0.001476 0.000514 0.003871
13.84901 12.20518 4.91419 -0.001956 -0.001128 0.005992
0.91686 1.01912 2.45848 -0.004260 0.002695 0.003724
1.88039 3.64056 0.50265 0.006028 -0.003016 0.000028
3.28214 4.97715 6.01922 0.004123 0.001903 -0.002120
2.81215 3.01064 7.30765 -0.002059 0.001847 -0.001758
6.01838 6.11918 10.70670 -0.000587 0.000861 -0.000176
16.26598 9.82499 0.90203 -0.003088 0.001865 -0.000090
2.45059 8.18112 2.62533 0.000003 -0.000418 0.001233
2.26506 8.30172 6.67527 -0.002578 0.000775 0.000725
2.95035 11.36636 13.72206 0.000543 0.001810 -0.000830
5.84868 9.63345 11.68011 0.007604 0.000671 0.000598
0.62936 8.17851 14.59824 0.001100 -0.002095 0.000617
0.88764 12.59595 2.29747 -0.001230 -0.001410 0.001163
5.93003 14.89862 14.26463 -0.008557 0.005482 0.004465
2.76515 14.47255 11.90442 0.004413 0.000064 -0.002232
3.13955 11.88962 16.39061 -0.004646 -0.006808 -0.005384
10.77040 6.12728 3.69856 -0.001111 -0.004649 0.004460
11.33342 5.51999 10.78479 -0.001461 -0.001949 0.000525
8.47559 3.92818 15.09329 -0.001196 0.001920 -0.001442
11.23960 11.14759 5.67282 0.003160 -0.000699 -0.004071
5.89024 8.39425 7.50881 -0.001121 0.001034 -0.000008
6.84589 5.70981 15.49650 -0.001152 -0.005404 0.000092
6.46931 11.48191 9.25294 0.000132 0.004237 0.004027
9.43504 11.97032 15.66461 -0.002714 -0.000003 0.000018
16.82917 1.13039 5.21475 0.002146 0.001853 -0.002204
15.23060 1.48593 2.67801 -0.003126 -0.001287 0.003197
14.58611 3.38519 8.03571 -0.001337 -0.000046 -0.001260
12.35476 1.84002 6.57974 -0.000525 -0.001155 0.000866
12.01668 16.76075 9.30165 -0.000744 0.002530 0.000870
15.94070 5.87079 14.51763 -0.000096 -0.003479 0.004416
13.37175 0.94392 14.60941 0.003777 0.001268 0.001066
13.62113 9.25585 13.06522 0.003282 0.002491 0.001239
11.62185 11.39215 16.49335 -0.002534 0.004494 0.003050
15.19405 15.22887 5.87213 0.001715 0.000340 0.000001
12.44866 13.92244 2.05324 -0.003642 -0.000023 -0.000584
16.73758 13.60112 13.15486 -0.001977 -0.004763 -0.001466
2.37864 1.04157 1.51419 -0.000216 -0.000564 -0.000416
1.06155 3.64784 16.09373 -0.003771 -0.000771 -0.002031
3.54418 5.63501 4.41702 0.000442 0.000473 -0.001742
3.93627 2.62172 8.58658 -0.001294 0.001910 -0.001472
5.24811 4.95628 9.64837 -0.001683 -0.000567 -0.003603
16.59850 8.57865 2.06905 0.003365 0.001839 -0.000817
3.30159 9.22168 1.50627 0.002615 -0.001324 -0.002442
3.23050 8.15558 8.12529 -0.005574 -0.003934 -0.002250
4.11957 11.92805 12.51869 0.002012 0.003862 -0.001162
7.20811 9.34347 12.70161 0.002021 0.000396 -0.000917
17.06498 9.64565 15.35931 -0.002369 -0.001516 0.001128
2.52668 12.22455 1.87533 -0.004286 -0.000435 0.000062
4.36345 15.49240 14.73520 -0.007770 0.003353 -0.000154
3.63284 14.91071 10.45485 0.002194 0.002704 -0.002664
3.72802 13.36625 17.06642 -0.001535 -0.004277 0.000789
11.48086 5.54019 5.17824 0.000447 0.000253 -0.002304
11.80686 5.77470 12.45704 -0.004275 0.001342 0.001446
8.91545 3.11888 16.62938 -0.003561 0.000733 -0.006620
9.65401 10.88551 6.32763 0.003742 0.000361 -0.001332
5.31273 6.98678 8.32942 -0.005440 -0.000625 0.001915
7.31416 7.31751 15.09028 0.001761 -0.005112 0.000326
6.06452 12.84076 10.27651 0.002093 -0.000650 0.000918
8.32335 12.72355 14.58925 -0.001472 -0.000589 0.003121
15.13079 0.69526 5.33526 0.002274 0.000783 0.000727
16.32153 2.81270 2.37651 0.000440 -0.000559 -0.001681
15.13030 2.50346 9.42899 -0.000877 -0.001609 -0.001933
11.60212 3.15115 7.43033 0.002808 -0.002458 -0.003495
12.11727 0.51888 10.77448 -0.001684 0.002591 0.002112
14.37513 6.01863 13.76899 0.002120 -0.001503 -0.000478
13.26848 16.52582 15.35241 0.004375 0.003947 -0.000663
15.06376 9.05949 12.08666 -0.000546 0.000707 0.000421
10.84344 12.41383 0.53231 0.002427 0.001020 0.001665
16.51237 14.59582 4.85903 -0.002036 0.006239 -0.000468
13.75827 14.87511 1.45652 0.005352 0.002225 -0.001398
0.25023 14.69419 14.29311 -0.000473 -0.000989 0.000036
6.50497 4.21197 7.20153 0.001241 -0.001717 -0.001978
7.39829 3.25739 6.01923 -0.000494 0.002571 0.004239
7.50540 5.02012 5.98560 0.002250 0.000343 0.002302
3.58432 3.13905 15.11239 0.003363 0.002333 0.002879
2.49873 2.03509 14.22374 0.000863 -0.001342 0.001980
3.54453 1.40784 15.52048 0.001106 0.002369 -0.000266
3.36464 7.06019 16.29570 0.002788 0.006456 -0.001924
2.53407 6.46222 14.82641 0.000036 0.003070 -0.003677
3.58504 5.38025 15.78137 -0.002058 0.004968 -0.002725
5.19652 8.92469 16.18701 0.003580 0.002955 -0.002366
4.95114 10.67413 16.36731 0.009121 0.003532 0.000193
3.66222 9.64958 15.68253 0.004505 -0.002421 -0.000429
0.43255 16.22096 6.39263 0.003794 -0.001795 -0.003366
2.11355 16.65843 6.75151 0.003135 0.001345 -0.001564
1.74363 15.29540 5.66648 0.000424 -0.000687 -0.000970
6.25211 7.44187 3.55584 0.001213 -0.001656 0.002421
7.10317 6.75379 4.94976 -0.001002 0.001667 0.001244
8.00689 7.42016 3.57965 -0.003473 -0.002408 0.003195
7.00156 9.70745 16.14948 0.003908 -0.004808 0.000269
7.80593 10.52790 14.77976 0.003478 -0.000170 0.005493
8.66952 10.21391 16.27976 0.004057 0.001397 0.000708
7.27937 14.81165 1.21143 -0.004713 -0.000577 0.000411
6.76959 16.51776 0.99513 0.000411 -0.000328 -0.000376
8.50106 16.13378 1.32196 0.003219 0.004634 -0.001695
16.23399 15.95398 7.67902 -0.001633 0.003493 0.001339
15.72954 16.73186 9.16834 0.002877 0.000547 -0.000805
14.57157 16.53901 7.83769 0.003809 0.001119 -0.000818
12.25448 4.44560 2.49466 -0.006885 0.002995 0.001638
13.65234 5.56561 2.38168 -0.000020 0.004987 0.000232
12.66234 5.21190 0.93769 0.000014 -0.001022 0.000422
17.01607 15.76366 16.79546 -0.002483 -0.000119 0.002518
15.34394 15.13892 16.85275 -0.002417 -0.000742 -0.000834
15.79086 16.54788 0.64488 0.002567 -0.001383 -0.001172
14.29087 2.06824 12.57926 0.001003 0.002120 -0.000183
13.46344 3.12530 13.75046 0.005507 -0.003176 0.001221
12.51279 1.94700 12.82345 0.002706 -0.004693 0.000332
0.95474 7.53622 4.64936 0.000958 0.000986 0.002301
1.41109 6.08026 3.73545 -0.001086 -0.002847 -0.001796
16.96255 6.86677 3.48737 -0.003630 -0.002941 -0.004797
14.60579 9.95009 4.13192 0.008380 0.002687 0.003525
15.39686 8.40927 4.53622 0.000939 0.010252 0.003750
14.64720 9.38159 5.81461 0.005598 0.003548 -0.002085
11.39549 14.40781 10.25447 0.002585 0.007683 -0.001941
10.42837 12.94830 10.09573 -0.004705 0.001903 -0.001017
10.48064 13.78994 11.64074 0.000920 0.000122 -0.000663
15.73122 13.95681 2.26703 0.001773 -0.000608 -0.000116
16.08071 12.34857 2.93364 -0.001448 0.000890 0.003775
14.62946 12.59074 1.95322 -0.003031 -0.003389 0.001548
13.45694 14.44807 12.71162 -0.002699 0.004063 -0.001743
13.07047 16.16010 12.96629 0.000677 -0.004111 -0.000768
11.84047 15.06361 12.34231 -0.000408 -0.006100 0.002700
3.50661 11.66994 6.29847 0.004933 0.000181 -0.001568
5.27889 11.61141 6.11298 0.003432 0.002062 -0.002412
4.53797 11.46906 7.72867 0.002182 -0.001834 -0.003409
9.19522 8.08024 9.41921 -0.006430 0.000319 -0.000809
8.11311 9.21248 8.57997 -0.000886 -0.002238 0.001346
7.51509 8.24629 9.94986 -0.002178 -0.002313 0.001558
13.40353 16.47706 4.03670 0.002126 0.001571 -0.001309
14.27787 17.05818 2.60897 -0.000570 0.004780 -0.002982
12.98325 0.93749 3.37954 0.002630 -0.002641 -0.002483
13.69279 3.98731 6.20487 0.001719 0.001982 -0.002776
13.68848 4.79514 4.63640 0.000762 -0.000943 0.004158
12.91172 3.20185 4.80675 0.002046 0.002030 0.004307
15.83984 6.72772 7.02392 0.004970 0.002377 0.002976
11.02682 6.36143 8.15315 0.001413 0.001933 -0.000979
0.69786 9.22510 8.95041 0.004803 0.002216 -0.003728
16.14873 11.90136 11.11156 0.001515 -0.001018 -0.002908
10.14800 9.20082 13.40881 0.000078 -0.003329 -0.001857
9.14870 6.45624 16.41258 -0.001579 -0.004851 -0.002711
15.05474 6.95685 0.63734 0.007180 -0.002997 -0.003147
10.68929 7.74192 15.43799 0.003299 -0.005670 -0.000294
12.06502 7.11517 14.47658 -0.003427 -0.000843 0.006497
10.91185 5.97808 15.20991 -0.002298 -0.002782 -0.000263
-----------------------------------------------------------------------------------
total drift: 0.082203 -0.061355 0.053293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.3687267234 eV
energy without entropy= -2279.3923967948 energy(sigma->0) = -2279.37661675
d Force = 0.5025109E-03[ 0.271E-03, 0.734E-03] d Energy = 0.5121665E-03-0.966E-05
d Force = 0.2279882E+00[ 0.228E+00, 0.228E+00] d Ewald = 0.2279882E+00-0.579E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000512 1 .order -0.000503 -0.000734 -0.000271
(g-gl).g = 0.177E-02 g.g = 0.180E-02 gl.gl = 0.178E-02
g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.160E-03
gamma = 0.99835
trial = 0.37390
opt step = 0.59262 (harmonic = 0.59262) maximal distance =0.00099285
next E = -2279.368796 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 7.8 %
volume of typ 2: 2.2 %
volume of typ 3: 2.8 %
volume of typ 4: 0.4 %