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 2024.12.02 21:50:42
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 807 (LKU-21-SHH) GPU
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 807 (LKU-21-SHH) GPU
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 0.041 0.086 0.995- 218 1.48 138 1.68 71 1.95 70 1.99
2 0.263 0.086 0.384- 130 1.65 160 1.67 148 1.69 73 1.93
3 0.986 0.275 0.039- 217 1.48 229 1.62 139 1.65 71 1.88
4 0.312 0.241 0.295- 131 1.67 130 1.68 108 1.84 72 1.87
5 0.099 0.106 0.525- 132 1.65 133 1.65 135 1.66 73 1.92
6 0.279 0.107 0.786- 166 1.64 154 1.64 134 1.64 109 1.85
7 0.097 0.273 0.618- 135 1.65 143 1.65 137 1.65 194 1.68
8 0.271 0.270 0.700- 134 1.65 136 1.65 137 1.70 74 1.89
9 0.019 0.460 0.990- 221 1.48 139 1.76 81 1.90 75 1.91
10 0.255 0.417 0.359- 140 1.69 72 1.89 77 1.93 90 1.94
11 0.069 0.596 0.130- 200 1.69 76 1.93 82 1.94 75 1.94
12 0.247 0.555 0.219- 219 1.48 141 1.64 140 1.67 76 1.92
13 0.088 0.377 0.463- 143 1.64 142 1.66 145 1.67 77 1.88
14 0.289 0.397 0.845- 144 1.68 136 1.69 110 1.86 91 1.97
15 0.293 0.581 0.813- 144 1.73 111 1.90 79 1.94 80 1.96
16 0.080 0.772 0.004- 156 1.73 147 1.77 85 1.92 82 1.93
17 0.256 0.804 0.414- 151 1.67 184 1.68 146 1.70 125 1.85
18 0.098 0.926 0.128- 236 1.49 147 1.68 150 1.78 70 1.96
19 0.240 0.931 0.272- 148 1.64 146 1.65 150 1.69 149 1.70
20 0.082 0.853 0.467- 153 1.64 152 1.67 151 1.68 112 1.86
21 0.256 0.760 0.864- 189 1.65 79 1.96 83 1.99 85 2.00
22 0.092 0.945 0.626- 133 1.65 213 1.66 153 1.67 84 1.87
23 0.267 0.927 0.724- 154 1.66 155 1.67 84 1.88 83 1.94
24 0.403 0.119 0.916- 223 1.50 224 1.50 166 1.65 88 1.86
25 0.582 0.093 0.381- 159 1.66 157 1.68 181 1.70 98 1.94
26 0.412 0.305 0.172- 167 1.67 131 1.67 158 1.68 113 1.84
27 0.569 0.236 0.249- 225 1.49 158 1.66 157 1.69 86 1.91
28 0.423 0.086 0.492- 163 1.63 161 1.64 159 1.67 160 1.68
29 0.576 0.121 0.853- 162 1.64 187 1.67 196 1.72 88 1.86
30 0.439 0.254 0.583- 165 1.64 163 1.67 173 1.69 74 1.92
31 0.572 0.257 0.725- 164 1.57 162 1.74 165 1.75 87 1.95
32 0.423 0.409 0.019- 178 1.65 169 1.67 167 1.70 91 1.98
33 0.584 0.429 0.329- 172 1.65 202 1.65 168 1.67 86 1.91
34 0.409 0.578 0.117- 179 1.61 141 1.67 169 1.69 171 1.70
35 0.572 0.592 0.223- 171 1.66 168 1.68 170 1.69 89 2.11
36 0.448 0.401 0.460- 172 1.67 173 1.67 126 1.85 90 1.94
37 0.436 0.653 0.665- 226 1.48 177 1.66 80 1.93 93 1.93
38 0.597 0.662 0.749- 175 1.64 174 1.64 177 1.65 176 1.67
39 0.419 0.712 0.968- 227 1.52 189 1.75 179 1.92 114 1.92 94 2.06
40 0.605 0.769 0.378- 180 1.71 209 1.75 92 2.01 89 2.06
41 0.414 0.930 0.195- 149 1.58 183 1.59 115 1.81
42 0.583 0.932 0.273- 181 1.64 180 1.64 182 1.67 183 1.71
43 0.423 0.796 0.512- 186 1.65 184 1.72 93 1.94 92 2.01
44 0.596 0.805 0.860- 185 1.66 216 1.68 175 1.69 94 1.84
45 0.427 0.944 0.621- 155 1.64 188 1.64 161 1.65 186 1.65
46 0.559 0.965 0.760- 228 1.47 185 1.64 187 1.64 188 1.65
47 0.719 0.069 0.975- 196 1.65 190 1.68 191 1.71 101 1.87
48 0.931 0.077 0.439- 132 1.67 116 1.87 97 1.87 95 1.92
49 0.821 0.191 0.087- 191 1.62 117 1.83 96 1.89
50 0.897 0.175 0.272- 192 1.66 128 1.86 95 1.88 96 1.97
51 0.753 0.104 0.523- 193 1.66 97 1.91 99 1.93 98 1.99
52 0.901 0.010 0.909- 212 1.69 138 1.69 118 1.86 101 1.88
53 0.760 0.226 0.666- 193 1.67 195 1.74 119 1.87 87 1.88
54 0.928 0.292 0.713- 230 1.49 195 1.68 194 1.70 100 1.97
55 0.775 0.465 0.983- 198 1.64 207 1.64 206 1.65 197 1.65
56 0.992 0.323 0.326- 192 1.65 201 1.65 142 1.66 120 1.86
57 0.709 0.612 0.083- 232 1.49 198 1.66 170 1.68 104 1.91
58 0.979 0.599 0.301- 231 1.49 199 1.66 200 1.66 121 1.86
59 0.894 0.476 0.835- 206 1.68 103 1.91 81 1.91 100 1.96
60 0.719 0.707 0.646- 176 1.66 210 1.67 205 1.68 122 1.89
61 0.871 0.658 0.752- 204 1.66 203 1.67 205 1.68 103 1.89
62 0.736 0.791 0.979- 216 1.66 215 1.72 104 1.92 106 1.93
63 0.935 0.761 0.396- 199 1.65 152 1.67 208 1.67 105 1.85
64 0.697 0.948 0.116- 190 1.68 182 1.73 127 1.87 106 1.90
65 0.837 0.780 0.251- 237 1.49 235 1.49 123 1.87 105 1.89
66 0.771 0.771 0.495- 208 1.66 210 1.66 211 1.68 209 1.72
67 0.913 0.774 0.890- 203 1.67 215 1.71 156 1.73 107 1.95
68 0.795 0.919 0.623- 214 1.70 211 1.72 124 1.87 99 1.93
69 0.943 0.931 0.744- 213 1.67 214 1.68 212 1.69 107 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.96 1 1.99
71 0.054 0.199 0.000- 274 1.11 239 1.11 3 1.88 1 1.95
72 0.236 0.318 0.314- 240 1.10 275 1.10 4 1.87 10 1.89
73 0.188 0.126 0.459- 276 1.11 241 1.11 5 1.92 2 1.93
74 0.341 0.295 0.618- 242 1.11 277 1.11 8 1.89 30 1.92
75 0.995 0.531 0.072- 243 1.10 278 1.11 9 1.91 11 1.94
76 0.164 0.538 0.145- 244 1.11 279 1.11 12 1.92 11 1.93
77 0.167 0.443 0.424- 280 1.11 245 1.11 13 1.88 10 1.93
78 0.004 0.493 0.535- 222 1.10 220 1.10 373 1.10 145 1.43
79 0.230 0.673 0.793- 281 1.10 246 1.11 15 1.94 21 1.96
80 0.373 0.589 0.732- 282 1.11 247 1.12 37 1.93 15 1.96
81 0.990 0.496 0.889- 248 1.11 283 1.11 9 1.90 59 1.91
82 0.083 0.702 0.092- 249 1.10 284 1.11 16 1.93 11 1.94
83 0.272 0.866 0.820- 250 1.11 285 1.11 23 1.94 21 1.99
84 0.182 0.895 0.663- 286 1.11 251 1.11 22 1.87 23 1.88
85 0.176 0.754 0.949- 252 1.11 287 1.11 16 1.92 21 2.00
86 0.613 0.336 0.275- 288 1.11 253 1.11 27 1.91 33 1.91
87 0.673 0.290 0.683- 289 1.10 254 1.11 53 1.88 31 1.95
88 0.498 0.171 0.910- 290 1.10 255 1.11 24 1.86 29 1.86
89 0.615 0.674 0.305- 256 1.11 291 1.11 40 2.06 35 2.11
90 0.341 0.426 0.432- 292 1.11 257 1.11 36 1.94 10 1.94
91 0.382 0.394 0.912- 293 1.11 258 1.11 14 1.97 32 1.98
92 0.506 0.754 0.439- 381 1.11 382 1.11 43 2.01 40 2.01
93 0.386 0.723 0.591- 294 1.11 259 1.11 37 1.93 43 1.94
94 0.514 0.752 0.906- 260 1.11 295 1.11 44 1.84 39 2.06
95 0.924 0.084 0.328- 261 1.11 296 1.11 50 1.88 48 1.92
96 0.892 0.149 0.160- 262 1.10 297 1.10 49 1.89 50 1.97
97 0.856 0.136 0.492- 263 1.10 298 1.11 48 1.87 51 1.91
98 0.681 0.115 0.432- 299 1.11 264 1.11 25 1.94 51 1.99
99 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.93 51 1.93
100 0.900 0.369 0.795- 266 1.11 301 1.11 59 1.96 54 1.97
101 0.791 0.024 0.906- 267 1.10 302 1.11 47 1.87 52 1.88
102 0.687 0.409 0.448- 233 1.10 234 1.10 372 1.10 202 1.43
103 0.862 0.548 0.756- 303 1.11 268 1.11 61 1.89 59 1.91
104 0.688 0.694 0.010- 269 1.11 304 1.11 57 1.91 62 1.92
105 0.909 0.831 0.317- 270 1.10 305 1.10 63 1.85 65 1.89
106 0.734 0.852 0.074- 306 1.11 271 1.11 64 1.90 62 1.93
107 0.957 0.840 0.808- 272 1.11 307 1.11 69 1.92 67 1.95
108 0.398 0.243 0.359- 310 1.09 309 1.10 308 1.10 4 1.84
109 0.202 0.132 0.857- 313 1.10 311 1.10 312 1.10 6 1.85
110 0.205 0.368 0.907- 314 1.10 315 1.10 316 1.10 14 1.86
111 0.274 0.572 0.922- 318 1.09 317 1.10 319 1.11 15 1.90
112 0.078 0.924 0.385- 320 1.09 321 1.10 322 1.10 20 1.86
113 0.414 0.399 0.225- 324 1.09 323 1.09 325 1.10 26 1.84
114 0.446 0.612 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
115 0.430 0.925 0.091- 331 1.10 330 1.10 329 1.13 41 1.81
116 0.906 0.975 0.470- 332 1.09 334 1.10 333 1.10 48 1.87
117 0.764 0.279 0.109- 336 1.10 337 1.10 335 1.10 49 1.83
118 0.926 0.933 0.983- 339 1.09 338 1.10 340 1.10 52 1.86
119 0.779 0.153 0.745- 343 1.10 341 1.10 342 1.10 53 1.87
120 0.034 0.385 0.247- 344 1.10 346 1.10 345 1.10 56 1.86
121 0.885 0.548 0.283- 348 1.10 347 1.10 349 1.10 58 1.86
122 0.643 0.785 0.626- 350 1.09 352 1.09 351 1.10 60 1.89
123 0.887 0.757 0.157- 355 1.10 354 1.10 353 1.10 65 1.87
124 0.748 0.889 0.717- 358 1.08 356 1.10 357 1.10 68 1.87
125 0.254 0.698 0.396- 359 1.10 360 1.10 361 1.10 17 1.85
126 0.481 0.479 0.528- 364 1.10 363 1.10 362 1.10 36 1.85
127 0.776 0.991 0.179- 366 1.10 365 1.10 367 1.10 64 1.87
128 0.802 0.221 0.300- 368 1.10 369 1.10 370 1.10 50 1.86
129 0.666 0.397 0.893- 380 1.10 378 1.10 379 1.10 207 1.44
130 0.272 0.154 0.315- 2 1.65 4 1.68
131 0.338 0.249 0.201- 26 1.67 4 1.67
132 0.021 0.099 0.469- 5 1.65 48 1.67
133 0.107 0.031 0.585- 5 1.65 22 1.65
134 0.280 0.176 0.720- 6 1.64 8 1.65
135 0.090 0.184 0.582- 7 1.65 5 1.66
136 0.291 0.328 0.775- 8 1.65 14 1.69
137 0.175 0.281 0.674- 7 1.65 8 1.70
138 0.953 0.082 0.952- 1 1.68 52 1.69
139 0.983 0.365 0.004- 3 1.65 9 1.76
140 0.254 0.484 0.286- 12 1.67 10 1.69
141 0.330 0.567 0.174- 12 1.64 34 1.67
142 0.057 0.314 0.397- 13 1.66 56 1.66
143 0.112 0.333 0.544- 13 1.64 7 1.65
144 0.275 0.483 0.798- 14 1.68 15 1.73
145 0.007 0.430 0.479- 78 1.43 13 1.67
146 0.246 0.855 0.330- 19 1.65 17 1.70
147 0.096 0.860 0.056- 18 1.68 16 1.77
148 0.238 0.008 0.329- 19 1.64 2 1.69
149 0.328 0.934 0.227- 41 1.58 19 1.70
150 0.175 0.928 0.198- 19 1.69 18 1.78
151 0.175 0.822 0.467- 17 1.67 20 1.68
152 0.012 0.786 0.450- 63 1.67 20 1.67
153 0.061 0.887 0.554- 20 1.64 22 1.67
154 0.261 0.021 0.748- 6 1.64 23 1.66
155 0.344 0.921 0.665- 45 1.64 23 1.67
156 0.992 0.767 0.954- 16 1.73 67 1.73
157 0.564 0.168 0.321- 25 1.68 27 1.69
158 0.490 0.250 0.195- 27 1.66 26 1.68
159 0.504 0.078 0.438- 25 1.66 28 1.67
160 0.346 0.072 0.433- 2 1.67 28 1.68
161 0.421 0.020 0.562- 28 1.64 45 1.65
162 0.594 0.170 0.772- 29 1.64 31 1.74
163 0.421 0.171 0.535- 28 1.63 30 1.67
164 0.535 0.317 0.784- 31 1.57
165 0.511 0.240 0.644- 30 1.64 31 1.75
166 0.365 0.103 0.829- 6 1.64 24 1.65
167 0.402 0.332 0.078- 26 1.67 32 1.70
168 0.576 0.507 0.271- 33 1.67 35 1.68
169 0.412 0.492 0.068- 32 1.67 34 1.69
170 0.638 0.598 0.150- 57 1.68 35 1.69
171 0.485 0.591 0.179- 35 1.66 34 1.70
172 0.507 0.407 0.382- 33 1.65 36 1.67
173 0.461 0.318 0.511- 36 1.67 30 1.69
174 0.591 0.586 0.807- 375 0.97 38 1.64
175 0.632 0.737 0.798- 38 1.64 44 1.69
176 0.659 0.638 0.678- 60 1.66 38 1.67
177 0.511 0.690 0.714- 38 1.65 37 1.66
178 0.519 0.405 0.005- 376 0.97 32 1.65
179 0.402 0.655 0.063- 34 1.61 39 1.92
180 0.603 0.852 0.322- 42 1.64 40 1.71
181 0.594 0.012 0.325- 42 1.64 25 1.70
182 0.624 0.936 0.184- 42 1.67 64 1.73
183 0.485 0.927 0.254- 41 1.59 42 1.71
184 0.341 0.821 0.460- 17 1.68 43 1.72
185 0.571 0.882 0.806- 46 1.64 44 1.66
186 0.453 0.872 0.563- 43 1.65 45 1.65
187 0.547 0.033 0.826- 46 1.64 29 1.67
188 0.490 0.958 0.692- 45 1.64 46 1.65
189 0.338 0.739 0.911- 21 1.65 39 1.75
190 0.679 0.012 0.043- 47 1.68 64 1.68
191 0.772 0.135 0.030- 49 1.62 47 1.71
192 0.969 0.239 0.285- 56 1.65 50 1.66
193 0.736 0.177 0.585- 51 1.66 53 1.67
194 0.013 0.299 0.663- 7 1.68 54 1.70
195 0.848 0.276 0.659- 54 1.68 53 1.74
196 0.652 0.109 0.918- 47 1.65 29 1.72
197 0.836 0.434 0.051- 377 0.98 55 1.65
198 0.727 0.537 0.024- 55 1.64 57 1.66
199 0.961 0.680 0.351- 63 1.65 58 1.66
200 0.026 0.613 0.217- 58 1.66 11 1.69
201 0.911 0.360 0.364- 371 0.98 56 1.65
202 0.656 0.456 0.387- 102 1.43 33 1.65
203 0.892 0.693 0.841- 61 1.67 67 1.67
204 0.949 0.680 0.698- 374 0.97 61 1.66
205 0.795 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.903- 55 1.65 59 1.68
207 0.716 0.394 0.961- 129 1.44 55 1.64
208 0.853 0.751 0.447- 66 1.66 63 1.67
209 0.691 0.776 0.434- 66 1.72 40 1.75
210 0.756 0.698 0.556- 66 1.66 60 1.67
211 0.791 0.850 0.549- 66 1.68 68 1.72
212 0.925 0.997 0.814- 69 1.69 52 1.69
213 0.028 0.950 0.699- 22 1.66 69 1.67
214 0.884 0.933 0.665- 69 1.68 68 1.70
215 0.829 0.788 0.941- 67 1.71 62 1.72
216 0.675 0.828 0.914- 62 1.66 44 1.68
217 0.989 0.281 0.126- 3 1.48
218 0.096 0.055 0.936- 1 1.48
219 0.231 0.628 0.261- 12 1.48
220 0.022 0.473 0.593- 78 1.10
221 0.104 0.446 0.992- 9 1.48
222 0.943 0.513 0.538- 78 1.10
223 0.413 0.042 0.957- 24 1.50
224 0.346 0.166 0.964- 24 1.50
225 0.626 0.199 0.194- 27 1.49
226 0.472 0.594 0.613- 37 1.48
227 0.411 0.781 0.024- 39 1.52
228 0.630 0.986 0.715- 46 1.47
229 0.898 0.241 0.027- 3 1.62
230 0.941 0.221 0.762- 54 1.49
231 0.034 0.554 0.351- 58 1.49
232 0.780 0.624 0.131- 57 1.49
233 0.711 0.448 0.493- 102 1.10
234 0.735 0.372 0.426- 102 1.10
235 0.766 0.830 0.240- 65 1.49
236 0.031 0.907 0.181- 18 1.49
237 0.806 0.707 0.287- 65 1.49
238 0.054 0.060 0.143- 70 1.11
239 0.111 0.212 0.029- 71 1.11
240 0.192 0.291 0.352- 72 1.10
241 0.163 0.176 0.426- 73 1.11
242 0.353 0.358 0.627- 74 1.11
243 0.948 0.570 0.052- 75 1.10
244 0.144 0.477 0.152- 76 1.11
245 0.133 0.486 0.389- 77 1.11
246 0.167 0.663 0.802- 79 1.11
247 0.337 0.558 0.687- 80 1.12
248 0.038 0.478 0.849- 81 1.11
249 0.046 0.733 0.134- 82 1.10
250 0.330 0.880 0.845- 83 1.11
251 0.158 0.842 0.692- 84 1.11
252 0.176 0.690 0.953- 85 1.11
253 0.630 0.355 0.215- 86 1.11
254 0.661 0.321 0.627- 87 1.11
255 0.490 0.228 0.880- 88 1.11
256 0.668 0.692 0.272- 89 1.11
257 0.345 0.491 0.438- 90 1.11
258 0.401 0.333 0.904- 91 1.11
259 0.347 0.681 0.561- 93 1.11
260 0.547 0.697 0.911- 94 1.11
261 0.981 0.064 0.304- 95 1.11
262 0.887 0.085 0.156- 96 1.10
263 0.850 0.196 0.470- 97 1.10
264 0.721 0.098 0.384- 98 1.11
265 0.698 0.974 0.541- 99 1.11
266 0.931 0.341 0.844- 100 1.11
267 0.780 0.056 0.852- 101 1.10
268 0.799 0.535 0.751- 103 1.11
269 0.678 0.661 0.955- 104 1.11
270 0.882 0.884 0.342- 105 1.10
271 0.712 0.808 0.116- 106 1.11
272 0.977 0.792 0.768- 107 1.11
273 0.140 0.060 0.088- 70 1.11
274 0.063 0.213 0.938- 71 1.11
275 0.206 0.329 0.259- 72 1.10
276 0.229 0.154 0.500- 73 1.11
277 0.306 0.293 0.564- 74 1.11
278 0.967 0.496 0.119- 75 1.11
279 0.193 0.538 0.087- 76 1.11
280 0.189 0.477 0.474- 77 1.11
281 0.237 0.693 0.732- 79 1.10
282 0.417 0.544 0.747- 80 1.11
283 0.995 0.561 0.894- 81 1.11
284 0.143 0.715 0.113- 82 1.11
285 0.231 0.901 0.856- 83 1.11
286 0.209 0.872 0.609- 84 1.11
287 0.214 0.771 0.998- 85 1.11
288 0.670 0.321 0.302- 86 1.11
289 0.689 0.337 0.724- 87 1.10
290 0.518 0.183 0.970- 88 1.10
291 0.637 0.630 0.347- 89 1.11
292 0.311 0.409 0.486- 90 1.11
293 0.427 0.427 0.879- 91 1.11
294 0.346 0.763 0.623- 93 1.11
295 0.481 0.743 0.850- 94 1.11
296 0.882 0.038 0.311- 95 1.11
297 0.952 0.162 0.139- 96 1.10
298 0.882 0.144 0.551- 97 1.11
299 0.681 0.180 0.428- 98 1.11
300 0.706 0.027 0.628- 99 1.11
301 0.839 0.348 0.802- 100 1.11
302 0.769 0.964 0.894- 101 1.11
303 0.888 0.529 0.701- 103 1.11
304 0.630 0.718 0.025- 104 1.11
305 0.960 0.848 0.282- 105 1.10
306 0.796 0.857 0.090- 106 1.11
307 0.012 0.859 0.835- 107 1.11
308 0.379 0.245 0.420- 108 1.10
309 0.431 0.189 0.351- 108 1.10
310 0.438 0.292 0.349- 108 1.09
311 0.209 0.193 0.876- 109 1.10
312 0.144 0.126 0.831- 109 1.10
313 0.205 0.095 0.909- 109 1.10
314 0.200 0.407 0.958- 110 1.10
315 0.149 0.366 0.876- 110 1.10
316 0.217 0.309 0.930- 110 1.10
317 0.301 0.520 0.949- 111 1.10
318 0.286 0.623 0.959- 111 1.09
319 0.210 0.562 0.922- 111 1.11
320 0.020 0.948 0.372- 112 1.09
321 0.119 0.972 0.394- 112 1.10
322 0.097 0.892 0.332- 112 1.10
323 0.363 0.433 0.206- 113 1.09
324 0.412 0.393 0.289- 113 1.09
325 0.466 0.433 0.210- 113 1.10
326 0.406 0.565 0.941- 114 1.09
327 0.453 0.614 0.861- 114 1.10
328 0.503 0.595 0.949- 114 1.10
329 0.421 0.863 0.070- 115 1.13
330 0.388 0.962 0.059- 115 1.10
331 0.490 0.943 0.076- 115 1.10
332 0.940 0.927 0.446- 116 1.09
333 0.914 0.972 0.534- 116 1.10
334 0.845 0.964 0.457- 116 1.10
335 0.716 0.260 0.147- 117 1.10
336 0.798 0.325 0.139- 117 1.10
337 0.739 0.304 0.056- 117 1.10
338 0.988 0.917 0.981- 118 1.10
339 0.890 0.881 0.984- 118 1.09
340 0.917 0.963 0.039- 118 1.10
341 0.833 0.120 0.733- 119 1.10
342 0.785 0.182 0.802- 119 1.10
343 0.729 0.113 0.748- 119 1.10
344 0.056 0.440 0.270- 120 1.10
345 0.082 0.354 0.217- 120 1.10
346 0.989 0.399 0.203- 120 1.10
347 0.852 0.576 0.236- 121 1.10
348 0.894 0.486 0.267- 121 1.10
349 0.849 0.549 0.336- 121 1.10
350 0.662 0.838 0.595- 122 1.09
351 0.605 0.752 0.586- 122 1.10
352 0.607 0.802 0.676- 122 1.09
353 0.914 0.809 0.131- 123 1.10
354 0.934 0.714 0.170- 123 1.10
355 0.849 0.730 0.113- 123 1.10
356 0.780 0.839 0.741- 124 1.10
357 0.758 0.940 0.756- 124 1.10
358 0.686 0.876 0.718- 124 1.08
359 0.199 0.679 0.367- 125 1.10
360 0.303 0.678 0.360- 125 1.10
361 0.257 0.668 0.453- 125 1.10
362 0.542 0.470 0.545- 126 1.10
363 0.477 0.537 0.500- 126 1.10
364 0.445 0.480 0.581- 126 1.10
365 0.783 0.955 0.232- 127 1.10
366 0.832 0.991 0.148- 127 1.10
367 0.760 0.050 0.197- 127 1.10
368 0.799 0.231 0.363- 128 1.10
369 0.797 0.278 0.271- 128 1.10
370 0.752 0.185 0.282- 128 1.10
371 0.923 0.392 0.410- 201 0.98
372 0.643 0.372 0.476- 102 1.10
373 0.041 0.542 0.517- 78 1.10
374 0.938 0.699 0.646- 204 0.97
375 0.589 0.534 0.784- 174 0.97
376 0.536 0.375 0.959- 178 0.97
377 0.879 0.403 0.032- 197 0.98
378 0.623 0.445 0.898- 129 1.10
379 0.701 0.407 0.839- 129 1.10
380 0.635 0.341 0.885- 129 1.10
381 0.470 0.732 0.390- 92 1.11
382 0.522 0.699 0.470- 92 1.11
LATTYP: Found a simple cubic cell.
ALAT = 17.1100000000
Lattice vectors:
A1 = ( 17.1100000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.1100000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1100000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 5008.9884
direct lattice vectors reciprocal lattice vectors
17.110000000 0.000000000 0.000000000 0.058445354 0.000000000 0.000000000
0.000000000 17.110000000 0.000000000 0.000000000 0.058445354 0.000000000
0.000000000 0.000000000 17.110000000 0.000000000 0.000000000 0.058445354
length of vectors
17.110000000 17.110000000 17.110000000 0.058445354 0.058445354 0.058445354
position of ions in fractional coordinates (direct lattice)
0.040588950 0.086072850 0.994892960
0.262739060 0.086483170 0.384138000
0.985589710 0.275453820 0.039306900
0.311510050 0.240863180 0.294609730
0.099338780 0.106381610 0.525078300
0.278893450 0.106816650 0.786080320
0.096890150 0.273193520 0.618309830
0.270791460 0.270229320 0.699885980
0.019042620 0.460137200 0.989670130
0.254935810 0.417422880 0.358990460
0.068635790 0.596015320 0.129698710
0.246647700 0.554574650 0.218921630
0.087690800 0.377398300 0.462862830
0.288931530 0.397477410 0.844787850
0.292772670 0.581058250 0.813096260
0.079786310 0.772485180 0.004047100
0.255601320 0.803935520 0.414401960
0.097714540 0.926398670 0.128377330
0.239515980 0.931434350 0.272285530
0.081598780 0.852677090 0.466675530
0.256199460 0.759642380 0.863966190
0.092253930 0.944890200 0.626133790
0.267056870 0.926852890 0.724290590
0.402937680 0.119470930 0.916287690
0.582077970 0.092753800 0.381435160
0.412162310 0.305418030 0.171571160
0.569181880 0.236377360 0.249192930
0.423467560 0.085702480 0.491978450
0.576092260 0.121472930 0.853292300
0.439171600 0.254145380 0.582544800
0.572156930 0.256947500 0.724591390
0.423208350 0.408889260 0.019281060
0.583714420 0.428617670 0.328515840
0.409044250 0.577792060 0.117228820
0.572043760 0.592152910 0.222760200
0.448181460 0.400964300 0.460151180
0.436377610 0.653205840 0.664554090
0.596790060 0.662199940 0.749234250
0.418811830 0.711853490 0.968188600
0.605249740 0.768955240 0.377676600
0.414225640 0.930176580 0.195050400
0.583341830 0.932000600 0.272583810
0.423376600 0.795637320 0.511757020
0.595881870 0.804701230 0.859858200
0.426720400 0.944108390 0.621403700
0.559053520 0.964742630 0.759533980
0.719366890 0.069383220 0.975071740
0.930859130 0.076795370 0.439242100
0.821305190 0.191326470 0.087308940
0.897277100 0.175225320 0.271968760
0.752941260 0.104379680 0.522700320
0.900507200 0.009533500 0.909057260
0.759794430 0.225978110 0.666045670
0.927986720 0.292335820 0.713414600
0.775082420 0.465346210 0.983339430
0.991751710 0.323042860 0.325614380
0.708507540 0.612224260 0.083075900
0.979405220 0.598929570 0.300738470
0.893990140 0.476440770 0.835187180
0.719320160 0.707242180 0.646305160
0.871145460 0.658422410 0.752450380
0.735803750 0.790802030 0.979209450
0.935273180 0.760893060 0.395635780
0.697108190 0.948108380 0.115880870
0.836507130 0.779966490 0.250658270
0.770512780 0.771223090 0.494510020
0.913439820 0.774434380 0.890357830
0.795339130 0.918614710 0.622651870
0.943330000 0.930642180 0.743617490
0.080438540 0.033401840 0.090593140
0.054458670 0.198960380 0.000287050
0.236405970 0.317854130 0.314284760
0.188009050 0.125891630 0.458759930
0.340907960 0.295370920 0.618338490
0.995169470 0.531199080 0.072124180
0.163912460 0.537650800 0.144725870
0.166516950 0.443227210 0.424075880
0.003638470 0.492741490 0.535057620
0.230205630 0.673456760 0.792986360
0.372793070 0.588699850 0.731862110
0.989810810 0.496351750 0.888886970
0.083116430 0.701829410 0.091995280
0.272124750 0.865926670 0.820031560
0.182002600 0.894686380 0.662607290
0.176032330 0.754455540 0.948673130
0.613481920 0.335547280 0.274673960
0.672729870 0.290459270 0.682919220
0.497995450 0.171401340 0.909802520
0.614562580 0.674002820 0.304665780
0.341425740 0.426443890 0.431959450
0.381816190 0.394294040 0.912261830
0.506149800 0.754039720 0.439369850
0.386435990 0.723250960 0.591176070
0.513724120 0.752416470 0.905834430
0.924394520 0.084334410 0.327562140
0.892436690 0.149229070 0.160192470
0.855738570 0.135706250 0.492024920
0.681000160 0.115459020 0.431881890
0.741231340 0.006509980 0.577578750
0.900332870 0.369167120 0.794974450
0.791418550 0.023722050 0.906474800
0.687387400 0.409005560 0.447974770
0.861712780 0.548442240 0.756333350
0.688176470 0.693913030 0.010095580
0.908590160 0.830681630 0.317200830
0.733838620 0.851799250 0.074110470
0.957393310 0.839608060 0.807576580
0.397881960 0.243023740 0.358692750
0.201769010 0.132327170 0.857418170
0.204983760 0.367712990 0.907334320
0.273868630 0.572046210 0.922325330
0.078126040 0.923761190 0.384599360
0.413770400 0.398557470 0.225149290
0.446120480 0.612188970 0.924752540
0.430092110 0.924955020 0.090567710
0.906385090 0.975247260 0.470400730
0.764387360 0.279305970 0.109261950
0.925948960 0.933498800 0.982598320
0.779059560 0.152785530 0.744640940
0.033630780 0.384985130 0.246804700
0.885158880 0.547681530 0.283343890
0.643460660 0.785166100 0.626256160
0.887155750 0.756597490 0.156558770
0.748262470 0.889377580 0.716721060
0.253864590 0.697630920 0.395674070
0.480723430 0.479211470 0.527553660
0.775510510 0.990597260 0.178674000
0.802386370 0.220803060 0.299799560
0.666347950 0.397036570 0.892648910
0.272301000 0.153532820 0.315282980
0.337551510 0.249485800 0.200636840
0.021100440 0.099357270 0.469415710
0.106624490 0.031215730 0.585093220
0.280350380 0.176438230 0.719922170
0.090029100 0.184263100 0.582394630
0.290704930 0.327685760 0.775041060
0.175476250 0.281367780 0.673919550
0.952524640 0.081931300 0.951805180
0.982970290 0.365173610 0.004082130
0.253775280 0.483808910 0.286089190
0.330427440 0.566605780 0.173613260
0.057238830 0.313703190 0.396536620
0.111935390 0.332898450 0.543911430
0.274514040 0.482602260 0.798074880
0.007131990 0.430327690 0.479329300
0.246029290 0.854595010 0.329767260
0.096256680 0.860384950 0.055909580
0.237757330 0.008391250 0.329412530
0.327794660 0.933925630 0.226771090
0.175240260 0.927577180 0.197683580
0.175054430 0.822389350 0.466633280
0.012498790 0.785748200 0.449643260
0.061115750 0.887253320 0.553950120
0.260661440 0.020583440 0.748125980
0.344313280 0.920975920 0.664563220
0.992174970 0.767202940 0.953768530
0.564351890 0.168435160 0.321120240
0.490309160 0.250496900 0.194731150
0.504338940 0.078390960 0.437578740
0.346458260 0.072461550 0.432730410
0.421196670 0.019778020 0.561896060
0.594483660 0.169577030 0.772183270
0.420730450 0.170780730 0.534701610
0.535267590 0.316926680 0.783579580
0.511181000 0.240107080 0.644326800
0.364570130 0.103313020 0.829122000
0.402152450 0.331804250 0.078380330
0.575872680 0.506637740 0.270701700
0.411748940 0.492351250 0.068007860
0.637866300 0.597525170 0.149616830
0.485466220 0.590612890 0.179402440
0.506526910 0.407162520 0.382302180
0.460616270 0.318291240 0.510683820
0.591238900 0.585950920 0.807066640
0.631937740 0.736641450 0.798112180
0.659254460 0.638198180 0.678460610
0.511382880 0.689730130 0.714486830
0.518699580 0.404702550 0.004724800
0.401872530 0.654594030 0.063044190
0.603046680 0.851902820 0.321964460
0.594281920 0.011834560 0.324639660
0.623894910 0.936337350 0.184194780
0.485349410 0.927058510 0.254344300
0.341119070 0.821193210 0.459500280
0.570834880 0.881618560 0.806188010
0.452996540 0.872021980 0.562759430
0.546784610 0.032602470 0.826417420
0.489975990 0.958202300 0.692326990
0.337982880 0.739304020 0.911400910
0.679069680 0.011917570 0.043393730
0.771897600 0.134920560 0.029501300
0.969254730 0.238899320 0.284886650
0.736092470 0.176905660 0.585227540
0.013318910 0.299257870 0.662756060
0.847853010 0.275836790 0.659417070
0.652181020 0.108808610 0.918137140
0.835866730 0.434355160 0.051260590
0.726788010 0.536904850 0.024410100
0.960951000 0.679787200 0.350754510
0.025764460 0.613127760 0.216812790
0.911180130 0.359667560 0.363903720
0.656020850 0.455872420 0.386589370
0.891856710 0.693168890 0.841024260
0.948948150 0.679606850 0.698034990
0.795274710 0.701961470 0.708288000
0.824059380 0.486703520 0.903316540
0.715584130 0.393625180 0.960670150
0.852784560 0.751328970 0.447200760
0.690695960 0.776351400 0.433528750
0.756425550 0.697665400 0.556371140
0.790559470 0.850250690 0.549474080
0.925431660 0.996853840 0.814473200
0.028118640 0.949502040 0.699090190
0.884147220 0.932635960 0.665324980
0.828718060 0.788420320 0.941065780
0.674672980 0.827676540 0.913573610
0.988867170 0.280731070 0.125722720
0.095967490 0.055192780 0.936130930
0.230607360 0.628103020 0.261337440
0.021899850 0.472625960 0.593452930
0.104236900 0.446340980 0.991565460
0.942812600 0.513139450 0.538218540
0.412590590 0.042328440 0.956741880
0.345941060 0.165978290 0.964076060
0.625925890 0.198697750 0.194468190
0.472482920 0.594203850 0.612546380
0.411059480 0.780940810 0.023861690
0.629703180 0.985720830 0.715276720
0.898186200 0.241135370 0.027167140
0.941300830 0.221125640 0.762034620
0.034106880 0.553502000 0.351087430
0.779905870 0.623864510 0.131261330
0.711492170 0.448217490 0.492863880
0.735176130 0.371709930 0.425908340
0.766168590 0.830362020 0.239634390
0.031266300 0.906584290 0.180906760
0.806088530 0.706607020 0.286500130
0.054446210 0.060457560 0.143380260
0.110944500 0.212180370 0.028933490
0.191960220 0.290889800 0.352366480
0.163379970 0.175840190 0.425549800
0.353424960 0.358155410 0.627444530
0.947831320 0.570086090 0.051750090
0.143716040 0.476645180 0.151803360
0.132688430 0.486144860 0.389426970
0.167072750 0.662843390 0.801627420
0.336855100 0.557515590 0.687321220
0.037635880 0.478085360 0.849405190
0.045753020 0.733053720 0.134417620
0.330023690 0.879900940 0.845446840
0.157740110 0.842203490 0.691603310
0.175662000 0.689740970 0.953376660
0.630183320 0.355084590 0.215152350
0.660727780 0.320791670 0.627157460
0.490059690 0.228485020 0.880000980
0.667554470 0.691678570 0.271948150
0.344754610 0.491060470 0.437887430
0.400963540 0.332861640 0.903543500
0.347187110 0.681496690 0.560845980
0.546953770 0.697210850 0.910733020
0.981237930 0.064324370 0.304201240
0.887338250 0.085332120 0.156471740
0.850393610 0.195920470 0.469705640
0.720870990 0.098348730 0.383670770
0.698375360 0.974227940 0.541288390
0.931440940 0.340746880 0.844339110
0.780027240 0.055876290 0.851761330
0.798742340 0.534633740 0.750804970
0.678086520 0.661192780 0.955247310
0.882345010 0.883694710 0.342052190
0.712148710 0.808027190 0.116382800
0.976570160 0.792005500 0.768188450
0.139640790 0.060174520 0.087787930
0.063396600 0.212526190 0.937678570
0.206025350 0.329191060 0.258528050
0.229363230 0.153704500 0.500220790
0.306351850 0.293446660 0.563645010
0.967467160 0.496454770 0.119001830
0.193022230 0.538403980 0.086887430
0.188872520 0.477118110 0.474335870
0.237389250 0.692785480 0.731918530
0.416862160 0.543723910 0.747112370
0.994646750 0.560696470 0.893824680
0.143033830 0.715169110 0.112994260
0.230848550 0.900572990 0.856243670
0.209361960 0.871898130 0.608713000
0.214493290 0.771477990 0.998161600
0.670073380 0.320870900 0.302436990
0.688895970 0.337143530 0.724492230
0.517555310 0.183105940 0.970114330
0.637020140 0.629970650 0.346636250
0.310646400 0.409218040 0.486437790
0.427082050 0.427009870 0.879499030
0.346378620 0.762870650 0.623055050
0.481326660 0.743336790 0.850152010
0.882070050 0.038411230 0.310750870
0.952076010 0.162183270 0.139223120
0.882027110 0.143615810 0.550721110
0.680906220 0.180165040 0.428270540
0.705573960 0.026788470 0.627753390
0.839229780 0.348235490 0.802077070
0.769406840 0.964004020 0.894341320
0.887966130 0.528750980 0.700688610
0.629933400 0.717969920 0.025407450
0.959600700 0.848259580 0.282237060
0.796145780 0.857381680 0.090217360
0.012395100 0.859439540 0.835490040
0.379199900 0.244993220 0.419896420
0.431036930 0.188820300 0.350873400
0.438044970 0.291783980 0.348909560
0.208889570 0.193281890 0.876372980
0.143594260 0.125831620 0.830927030
0.204726920 0.094745360 0.909270070
0.199538460 0.406834240 0.957757760
0.149060750 0.365961550 0.875711010
0.217499920 0.308878620 0.930265240
0.300660820 0.520442900 0.949189770
0.285853480 0.622643780 0.959196680
0.209953230 0.561731180 0.921646450
0.020308740 0.947768970 0.372478150
0.118511830 0.972476770 0.394384330
0.096790420 0.892408380 0.331625090
0.363380710 0.433122910 0.206384310
0.412009410 0.393357820 0.288712400
0.465864720 0.432624600 0.209562830
0.406035070 0.565475980 0.940600270
0.453401390 0.613913550 0.861152530
0.503324520 0.595327970 0.949002620
0.421098010 0.862885070 0.070352670
0.387719080 0.961627400 0.059228930
0.490017070 0.942544280 0.075950040
0.940499910 0.927360300 0.446109010
0.913572430 0.972355800 0.534206400
0.844522940 0.963829280 0.457240690
0.715965950 0.259947290 0.147170050
0.797968160 0.324917880 0.139241810
0.738959270 0.304071320 0.055593090
0.987732020 0.916682590 0.980758320
0.889701370 0.881158480 0.983947490
0.916621580 0.963465230 0.038941460
0.832966620 0.119584920 0.733482350
0.784997670 0.181800860 0.801762470
0.729125030 0.112660520 0.748162470
0.056496590 0.440222270 0.270246120
0.081795880 0.354473550 0.217167120
0.988795450 0.398922480 0.202993700
0.851648610 0.575860150 0.236270590
0.894160910 0.486167280 0.267355900
0.848900730 0.548598340 0.336455690
0.661681890 0.837765640 0.595208310
0.605221060 0.752328920 0.586030850
0.607149610 0.802265830 0.675874080
0.914381370 0.808763470 0.130665300
0.933848690 0.714484100 0.169534540
0.848848560 0.729607600 0.112893710
0.780210320 0.839405990 0.741338570
0.758260640 0.939624910 0.755680260
0.686374200 0.876073940 0.718320130
0.199452940 0.679406170 0.367096080
0.303152720 0.677747450 0.359749520
0.256958270 0.667673300 0.452578990
0.541794300 0.469773320 0.545340110
0.476880620 0.537209500 0.500245060
0.445228470 0.479887020 0.581028700
0.782822040 0.954985100 0.231576120
0.831722340 0.991220520 0.147700170
0.760289780 0.050359840 0.196670470
0.798738900 0.231410180 0.362856670
0.797225680 0.277902820 0.270878940
0.752210260 0.184693330 0.282143030
0.923456800 0.391820670 0.409986560
0.642714730 0.371578630 0.475660520
0.040894770 0.542102610 0.516909810
0.938409580 0.698750920 0.645658400
0.588982610 0.534229310 0.783772470
0.535666540 0.375258470 0.959143350
0.879330930 0.402640460 0.032106120
0.623295990 0.444532400 0.898119070
0.701394540 0.406984050 0.839497790
0.635380430 0.341293230 0.885450250
0.470017270 0.732384960 0.389969470
0.521866270 0.698986430 0.470164890
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
381 381
382 382
----------------------------------------------------------------------------------------
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)
0.058445354 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058445354 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058445354 0.000000000 0.000000000 1.000000000
Length of vectors
0.058445354 0.058445354 0.058445354
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 = 382
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1354 max aug-charges IRDMAX= 4155
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 60 87 166
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.16, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.32, 16.32 a.u.
SYSTEM = MT from job 807 (LKU-21-SHH) GPU
POSCAR = MT from job 807 (LKU-21-SHH) GPU
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. 27.90 27.90 27.90*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 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= -0.669E-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. = 13.11 88.49
Fermi-wavevector in a.u.,A,eV,Ry = 1.017889 1.923531 14.096963 1.036098
Thomas-Fermi vector in A = 2.151315
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 : 5008.99
direct lattice vectors reciprocal lattice vectors
17.110000000 0.000000000 0.000000000 0.058445354 0.000000000 0.000000000
0.000000000 17.110000000 0.000000000 0.000000000 0.058445354 0.000000000
0.000000000 0.000000000 17.110000000 0.000000000 0.000000000 0.058445354
length of vectors
17.110000000 17.110000000 17.110000000 0.058445354 0.058445354 0.058445354
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)
0.04058895 0.08607285 0.99489296
0.26273906 0.08648317 0.38413800
0.98558971 0.27545382 0.03930690
0.31151005 0.24086318 0.29460973
0.09933878 0.10638161 0.52507830
0.27889345 0.10681665 0.78608032
0.09689015 0.27319352 0.61830983
0.27079146 0.27022932 0.69988598
0.01904262 0.46013720 0.98967013
0.25493581 0.41742288 0.35899046
0.06863579 0.59601532 0.12969871
0.24664770 0.55457465 0.21892163
0.08769080 0.37739830 0.46286283
0.28893153 0.39747741 0.84478785
0.29277267 0.58105825 0.81309626
0.07978631 0.77248518 0.00404710
0.25560132 0.80393552 0.41440196
0.09771454 0.92639867 0.12837733
0.23951598 0.93143435 0.27228553
0.08159878 0.85267709 0.46667553
0.25619946 0.75964238 0.86396619
0.09225393 0.94489020 0.62613379
0.26705687 0.92685289 0.72429059
0.40293768 0.11947093 0.91628769
0.58207797 0.09275380 0.38143516
0.41216231 0.30541803 0.17157116
0.56918188 0.23637736 0.24919293
0.42346756 0.08570248 0.49197845
0.57609226 0.12147293 0.85329230
0.43917160 0.25414538 0.58254480
0.57215693 0.25694750 0.72459139
0.42320835 0.40888926 0.01928106
0.58371442 0.42861767 0.32851584
0.40904425 0.57779206 0.11722882
0.57204376 0.59215291 0.22276020
0.44818146 0.40096430 0.46015118
0.43637761 0.65320584 0.66455409
0.59679006 0.66219994 0.74923425
0.41881183 0.71185349 0.96818860
0.60524974 0.76895524 0.37767660
0.41422564 0.93017658 0.19505040
0.58334183 0.93200060 0.27258381
0.42337660 0.79563732 0.51175702
0.59588187 0.80470123 0.85985820
0.42672040 0.94410839 0.62140370
0.55905352 0.96474263 0.75953398
0.71936689 0.06938322 0.97507174
0.93085913 0.07679537 0.43924210
0.82130519 0.19132647 0.08730894
0.89727710 0.17522532 0.27196876
0.75294126 0.10437968 0.52270032
0.90050720 0.00953350 0.90905726
0.75979443 0.22597811 0.66604567
0.92798672 0.29233582 0.71341460
0.77508242 0.46534621 0.98333943
0.99175171 0.32304286 0.32561438
0.70850754 0.61222426 0.08307590
0.97940522 0.59892957 0.30073847
0.89399014 0.47644077 0.83518718
0.71932016 0.70724218 0.64630516
0.87114546 0.65842241 0.75245038
0.73580375 0.79080203 0.97920945
0.93527318 0.76089306 0.39563578
0.69710819 0.94810838 0.11588087
0.83650713 0.77996649 0.25065827
0.77051278 0.77122309 0.49451002
0.91343982 0.77443438 0.89035783
0.79533913 0.91861471 0.62265187
0.94333000 0.93064218 0.74361749
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position of ions in cartesian coordinates (Angst):
0.69447693 1.47270646 17.02261855
4.49546532 1.47972704 6.57260118
16.86343994 4.71301486 0.67254106
5.32993696 4.12116901 5.04077248
1.69968653 1.82018935 8.98408971
4.77186693 1.82763288 13.44983428
1.65779047 4.67434113 10.57928119
4.63324188 4.62362367 11.97504912
0.32581923 7.87294749 16.93325592
4.36195171 7.14210548 6.14232677
1.17435837 10.19782213 2.21914493
4.22014215 9.48877226 3.74574909
1.50038959 6.45728491 7.91958302
4.94361848 6.80083849 14.45432011
5.00934038 9.94190666 13.91207701
1.36514376 13.21722143 0.06924588
4.37333859 13.75533675 7.09041754
1.67189578 15.85068124 2.19653612
4.09811842 15.93684173 4.65880542
1.39615513 14.58930501 7.98481832
4.38357276 12.99748112 14.78246151
1.57846474 16.16707132 10.71314915
4.56934305 15.85845295 12.39261199
6.89426370 2.04414761 15.67768238
9.95935407 1.58701752 6.52635559
7.05209712 5.22570249 2.93558255
9.73870197 4.04441663 4.26369103
7.24552995 1.46636943 8.41775128
9.85693857 2.07840183 14.59983125
7.51422608 4.34842745 9.96734153
9.78960507 4.39637173 12.39775868
7.24109487 6.99609524 0.32989894
9.98735373 7.33364833 5.62090602
6.99874712 9.88602215 2.00578511
9.78766873 10.13173629 3.81142702
7.66838478 6.86049917 7.87318669
7.46642091 11.17635192 11.37052048
10.21107793 11.33024097 12.81939802
7.16587041 12.17981321 16.56570695
10.35582305 13.15682416 6.46204663
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7.30118604 16.15369455 10.63221731
9.56540573 16.50674640 12.99562640
12.30836749 1.18714689 16.68347747
15.92699971 1.31396878 7.51543233
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13.00008270 3.86648546 11.39604141
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13.60825251 15.71749769 10.65357350
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1.37630342 0.57150548 1.55004863
0.93178784 3.40421210 0.00491143
4.04490615 5.43848416 5.37741224
3.21683485 2.15400579 7.84938240
5.83293520 5.05379644 10.57977156
17.02734963 9.08881626 1.23404472
2.80454219 9.19920519 2.47625964
2.84910501 7.58361756 7.25593831
0.06225422 8.43080689 9.15483588
3.93881833 11.52284516 13.56799662
6.37848943 10.07265443 12.52216070
16.93566296 8.49257844 15.20885606
1.42212212 12.00830121 1.57403924
4.65605447 14.81600532 14.03073999
3.11406449 15.30808396 11.33721073
3.01191317 12.90873429 16.23179725
10.49667565 5.74121396 4.69967146
11.51040808 4.96975811 11.68474785
8.52070215 2.93267693 15.56672112
10.51516574 11.53218825 5.21283150
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6.53287501 6.74637102 15.60879991
8.66022308 12.90161961 7.51761813
6.61191979 12.37482393 10.11502256
8.78981969 12.87384580 15.49882710
15.81639024 1.44296176 5.60458822
15.26959177 2.55330939 2.74089316
14.64168693 2.32193394 8.41854638
11.65191274 1.97550383 7.38949914
12.68246823 0.11138576 9.88237241
15.40469541 6.31644942 13.60201284
13.54117139 0.40588428 15.50978383
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14.74390567 9.38384673 12.94086362
11.77469940 11.87285194 0.17273537
15.54597764 14.21296269 5.42730620
12.55597879 14.57428517 1.26803014
16.38099953 14.36569391 13.81763528
6.80776034 4.15813619 6.13723295
3.45226776 2.26411788 14.67042489
3.50727213 6.29156926 15.52449022
4.68589226 9.78771065 15.78098640
1.33673654 15.80555396 6.58049505
7.07961154 6.81931831 3.85230435
7.63312141 10.47455328 15.82251596
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15.50824889 16.68648062 8.04855649
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4.34362313 11.93646504 6.76998334
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11.40121342 6.79329571 15.27322285
4.65907011 2.62694655 5.39449179
5.77550634 4.26870204 3.43289633
0.36102853 1.70000289 8.03170280
1.82434502 0.53410114 10.01094499
4.79679500 3.01885812 12.31786833
1.54039790 3.15274164 9.96477212
4.97396135 5.60670335 13.26095254
3.00239864 4.81420272 11.53076350
16.29769659 1.40184454 16.28538663
16.81862166 6.24812047 0.06984524
4.34209504 8.27797045 4.89498604
5.65361350 9.69462490 2.97052288
0.97935638 5.36746158 6.78474157
1.91521452 5.69589248 9.30632457
4.69693522 8.25732467 13.65506120
0.12202835 7.36290678 8.20132432
4.20956115 14.62212062 5.64231782
1.64695179 14.72118649 0.95661291
4.06802792 0.14357429 5.63624839
5.60856663 15.97946753 3.88005335
2.99836085 15.87084555 3.38236605
2.99518130 14.07108178 7.98409542
0.21385430 13.44415170 7.69339618
1.04569048 15.18090431 9.47808655
4.45991724 0.35218266 12.80043552
5.89120022 15.75789799 11.37067669
16.97611374 13.12684230 16.31897955
9.65606084 2.88192559 5.49436731
8.38918973 4.28600196 3.33184998
8.62923926 1.34126933 7.48697224
5.92790083 1.23981712 7.40401732
7.20667502 0.33840192 9.61404159
10.17161542 2.90146298 13.21205575
7.19869800 2.92205829 9.14874455
9.15842846 5.42261549 13.40704661
8.74630691 4.10823214 11.02443155
6.23779492 1.76768577 14.18627742
6.88082842 5.67717072 1.34108745
9.85318155 8.66857173 4.63170609
7.04502436 8.42412989 1.16361448
10.91389239 10.22365566 2.55994396
8.30632702 10.10538655 3.06957575
8.66667543 6.96655072 6.54119030
7.88114438 5.44596312 8.73780016
10.11609758 10.02562024 13.80891021
10.81245473 12.60393521 13.65569940
11.27984381 10.91957086 11.60846104
8.74976108 11.80128252 12.22486966
8.87494981 6.92446063 0.08084133
6.87603899 11.20010385 1.07868609
10.31812869 14.57605725 5.50881191
10.16816365 0.20248932 5.55458458
10.67484191 16.02073206 3.15157269
8.30432841 15.86197111 4.35183097
5.83654729 14.05061582 7.86204979
9.76698480 15.08449356 13.79387685
7.75077080 14.92029608 9.62881385
9.35548468 0.55782826 14.14000206
8.38348919 16.39484135 11.84571480
5.78288708 12.64949178 15.59406957
11.61888222 0.20390962 0.74246672
13.20716794 2.30849078 0.50476724
16.58394843 4.08756737 4.87441058
12.59454216 3.02685584 10.01324321
0.22788655 5.12030216 11.33975619
14.50676500 4.71956748 11.28262607
11.15881725 1.86171532 15.70932647
14.30167975 7.43181679 0.87706869
12.43534285 9.18644198 0.41765681
16.44187161 11.63115899 6.00140967
0.44082991 10.49061597 3.70966684
15.59029202 6.15391195 6.22639265
11.22451674 7.79997711 6.61454412
15.25966831 11.86011971 14.38992509
16.23650285 11.62807320 11.94337868
13.60715029 12.01056075 12.11880768
14.09965599 8.32749723 15.45574600
12.24364446 6.73492683 16.43706627
14.59114382 12.85523868 7.65160500
11.81780788 13.28337245 7.41767691
12.94244116 11.93705499 9.51951021
13.52647253 14.54778931 9.40150151
15.83413570 17.05616920 13.93563645
0.48110993 16.24597990 11.96143315
15.12775893 15.95740128 11.38371041
14.17936601 13.48987168 16.10163550
11.54365469 14.16154560 15.63124447
16.91951728 4.80330861 2.15111574
1.64200375 0.94434847 16.01720021
3.94569193 10.74684267 4.47148360
0.37470643 8.08663018 10.15397963
1.78349336 7.63689417 16.96568502
16.13152359 8.77981599 9.20891922
7.05942499 0.72423961 16.36985357
5.91905154 2.83988854 16.49534139
10.70959198 3.39971850 3.32735073
8.08418276 10.16682787 10.48066856
7.03322770 13.36189726 0.40827352
10.77422141 16.86568340 12.23838468
15.36796588 4.12582618 0.46482977
16.10565720 3.78345970 13.03841235
0.58356872 9.47041922 6.00710593
13.34418944 10.67432177 2.24588136
12.17363103 7.66900125 8.43290099
12.57886358 6.35995690 7.28729170
13.10914457 14.20749416 4.10014441
0.53496639 15.51165720 3.09531466
13.79217475 12.09004611 4.90201722
0.93157465 1.03442885 2.45323625
1.89826040 3.63040613 0.49505201
3.28443936 4.97712448 6.02899047
2.79543129 3.00862565 7.28115708
6.04710107 6.12803907 10.73557591
16.21739389 9.75417300 0.88544404
2.45898144 8.15539903 2.59735549
2.27029904 8.31793855 6.66309546
2.85861475 11.34125040 13.71584516
5.76359076 9.53909174 11.76006607
0.64394991 8.18004051 14.53332280
0.78283417 12.54254915 2.29988548
5.64670534 15.05510508 14.46559543
2.69893328 14.41010171 11.83333263
3.00557682 11.80146800 16.31227465
10.78243661 6.07549733 3.68125671
11.30505232 5.48874547 10.73066414
8.38492130 3.90937869 15.05681677
11.42185698 11.83462033 4.65303285
5.89875138 8.40204464 7.49225393
6.86048617 5.69526266 15.45962928
5.94037145 11.66040837 9.59607472
9.35837900 11.92927764 15.58264197
16.78898098 1.10058997 5.20488322
15.18235746 1.46003257 2.67723147
14.55023467 3.35219924 8.03666350
12.33410264 1.68274677 6.56460687
11.94920241 16.66904005 9.26144435
15.93695448 5.83017912 14.44664217
13.34626608 0.95604332 14.57363636
13.66648144 9.14758329 12.84627304
11.60206036 11.31300847 16.34428147
15.09692312 15.12001649 5.85251297
12.18486443 13.82534522 1.99130971
16.70911544 13.55121411 13.14370438
2.38925392 1.02958604 1.50205148
1.08471583 3.63632311 16.04368033
3.52509374 5.63245904 4.42341494
3.92440487 2.62988400 8.55877772
5.24168015 5.02087235 9.64396612
16.55336311 8.49434111 2.03612131
3.30261036 9.21209210 1.48664393
3.23160882 8.16349086 8.11588674
4.06173007 11.85355956 12.52312605
7.13251156 9.30311610 12.78309265
17.01840589 9.59351660 15.29334027
2.44730883 12.23654347 1.93333179
3.94981869 15.40880386 14.65032919
3.58218314 14.91817700 10.41507943
3.66998019 13.19998841 17.07854498
11.46495553 5.49010110 5.17469690
11.78701005 5.76852580 12.39606206
8.85537135 3.13294263 16.59865619
10.89941460 10.77879782 5.93094624
5.31515990 7.00172066 8.32295059
7.30737388 7.30613888 15.04822840
5.92653819 13.05271682 10.66047191
8.23549915 12.71849248 14.54610089
15.09221856 0.65721615 5.31694739
16.29002053 2.77495575 2.38210758
15.09148385 2.45726651 9.42283819
11.65030542 3.08262383 7.32770894
12.07237046 0.45835072 10.74086050
14.35922154 5.95830923 13.72353867
13.16455103 16.49410878 15.30217999
15.19310048 9.04692927 11.98878212
10.77816047 12.28446533 0.43472147
16.41876798 14.51372141 4.82907610
13.62205430 14.66980054 1.54361903
0.21208016 14.70501053 14.29523458
6.48811029 4.19183399 7.18442775
7.37504187 3.23071533 6.00344387
7.49494944 4.99242390 5.96984257
3.57410054 3.30705314 14.99474169
2.45689779 2.15297902 14.21716148
3.50287760 1.62109311 15.55761090
3.41410305 6.96093385 16.38723527
2.55042943 6.26160212 14.98341538
3.72142363 5.28491319 15.91683826
5.14430663 8.90477802 16.24063696
4.89095304 10.65343508 16.41185519
3.59229977 9.61122049 15.76937076
0.34748254 16.21632708 6.37310115
2.02773741 16.63907753 6.74791589
1.65608409 15.26910738 5.67410529
6.21744395 7.41073299 3.53123554
7.04948101 6.73035230 4.93986916
7.97094536 7.40220691 3.58562002
6.94726005 9.67529402 16.09367062
7.75769778 10.50406084 14.73431979
8.61188254 10.18606157 16.23743483
7.20498695 14.76396355 1.20373418
6.63387346 16.45344481 1.01340699
8.38419207 16.12693263 1.29950518
16.09195346 15.86713473 7.63292516
15.63122428 16.63700774 9.14027150
14.44978750 16.49111898 7.82338821
12.25017740 4.44769813 2.51807956
13.65323522 5.55934493 2.38242737
12.64359311 5.20266029 0.95119777
16.90009486 15.68443911 16.78077486
15.22279044 15.07662159 16.83534155
15.68339523 16.48489009 0.66628838
14.25205887 2.04609798 12.54988301
13.43131013 3.11061271 13.71815586
12.47532926 1.92762150 12.80105986
0.96665665 7.53220304 4.62391111
1.39952751 6.06504244 3.71572942
16.91829015 6.82556363 3.47322221
14.57170772 9.85296717 4.04258979
15.29909317 8.31832216 4.57445945
14.52469149 9.38651760 5.75675686
11.32137714 14.33417010 10.18401418
10.35533234 12.87234782 10.02698784
10.38832983 13.72676835 11.56420551
15.64506524 13.83794297 2.23568328
15.97815109 12.22482295 2.90073598
14.52379886 12.48358604 1.93161138
13.34939858 14.36223649 12.68430293
12.97383955 16.07698221 12.92968925
11.74386256 14.98962511 12.29045742
3.41263980 11.62463957 6.28101393
5.18694304 11.59625887 6.15531429
4.39655600 11.42389016 7.74362652
9.27010047 8.03782151 9.33076928
8.15942741 9.19165455 8.55919298
7.61785912 8.21086691 9.94140106
13.39408510 16.33979506 3.96226741
14.23076924 16.95978310 2.52714991
13.00855814 0.86165686 3.36503174
13.66642258 3.95942818 6.20847762
13.64053138 4.75491725 4.63473866
12.87031755 3.16010288 4.82746724
15.80034585 6.70405166 7.01487004
10.99684903 6.35771036 8.13855150
0.69970951 9.27537566 8.84432685
16.05618791 11.95562824 11.04721522
10.07749246 9.14066349 13.41034696
9.16525450 6.42067242 16.41094272
15.04535221 6.88917827 0.54933571
10.66459439 7.60594936 15.36681729
12.00086058 6.96349710 14.36380719
10.87135916 5.83952717 15.15005378
8.04199549 12.53110667 6.67237763
8.92913188 11.95965782 8.04452127
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91047
maximum and minimum number of plane-waves per node : 91047 91047
maximum number of plane-waves: 91047
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 514033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32224. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 1173. kBytes
wavefun : 298047. 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 1282
Maximum index for augmentation-charges 995 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6531361E+04 (-0.4758691E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -31877.82549571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2966.20560400
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.04393187
eigenvalues EBANDS = -3379.20755923
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6531.36089772 eV
energy without entropy = 6531.31696585 energy(sigma->0) = 6531.34625376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8196916E+04 (-0.7939645E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -31877.82549571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2966.20560400
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.02265609
eigenvalues EBANDS = -11576.10274868
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1665.55556751 eV
energy without entropy = -1665.57822360 energy(sigma->0) = -1665.56311954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8921985E+03 (-0.8866792E+03)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -31877.82549571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2966.20560400
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.01161896
eigenvalues EBANDS = -12468.29018794
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2557.75404390 eV
energy without entropy = -2557.76566286 energy(sigma->0) = -2557.75791689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2368733E+02 (-0.2360602E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -31877.82549571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2966.20560400
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.01163424
eigenvalues EBANDS = -12491.97752878
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2581.44136946 eV
energy without entropy = -2581.45300370 energy(sigma->0) = -2581.44524754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7493669E+00 (-0.7484452E+00)
number of electron 1204.0000177 magnetization
augmentation part 69.8860274 magnetization
Broyden mixing:
rms(total) = 0.10849E+02 rms(broyden)= 0.10844E+02
rms(prec ) = 0.11977E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -31877.82549571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2966.20560400
PAW double counting = 43095.91800007 -42074.10396277
entropy T*S EENTRO = 0.01163423
eigenvalues EBANDS = -12492.72689570
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2582.19073639 eV
energy without entropy = -2582.20237063 energy(sigma->0) = -2582.19461447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2755663E+03 (-0.9733427E+02)
number of electron 1204.0000145 magnetization
augmentation part 54.6410645 magnetization
Broyden mixing:
rms(total) = 0.51030E+01 rms(broyden)= 0.51003E+01
rms(prec ) = 0.53157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1179
1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -34328.40191714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3128.13579361
PAW double counting = 74001.51394782 -73014.67162702
entropy T*S EENTRO = 0.02477854
eigenvalues EBANDS = -9893.55575330
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2306.62439802 eV
energy without entropy = -2306.64917656 energy(sigma->0) = -2306.63265753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1323698E+02 (-0.5441855E+01)
number of electron 1204.0000141 magnetization
augmentation part 53.3371042 magnetization
Broyden mixing:
rms(total) = 0.23592E+01 rms(broyden)= 0.23588E+01
rms(prec ) = 0.24931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.2590 1.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -34812.44820749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3164.13248699
PAW double counting = 105246.04736019 -104259.36368651
entropy T*S EENTRO = 0.02375170
eigenvalues EBANDS = -9432.10950344
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2293.38741908 eV
energy without entropy = -2293.41117078 energy(sigma->0) = -2293.39533632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3933050E+01 (-0.9236001E+00)
number of electron 1204.0000141 magnetization
augmentation part 53.8298591 magnetization
Broyden mixing:
rms(total) = 0.94440E+00 rms(broyden)= 0.94430E+00
rms(prec ) = 0.10233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.2536 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35070.61867424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.13933796
PAW double counting = 120657.15445776 -119670.57816055
entropy T*S EENTRO = 0.03606046
eigenvalues EBANDS = -9189.91777003
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2289.45436917 eV
energy without entropy = -2289.49042963 energy(sigma->0) = -2289.46638932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8978130E+00 (-0.2072560E+00)
number of electron 1204.0000139 magnetization
augmentation part 53.4709378 magnetization
Broyden mixing:
rms(total) = 0.20882E+00 rms(broyden)= 0.20869E+00
rms(prec ) = 0.25226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
2.3084 1.3557 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35341.06925877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3203.27029290
PAW double counting = 130719.02828989 -129733.78659727
entropy T*S EENTRO = 0.03721674
eigenvalues EBANDS = -8936.36687907
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.55655612 eV
energy without entropy = -2288.59377286 energy(sigma->0) = -2288.56896170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3794638E-01 (-0.3661891E-01)
number of electron 1204.0000139 magnetization
augmentation part 53.5293290 magnetization
Broyden mixing:
rms(total) = 0.15850E+00 rms(broyden)= 0.15841E+00
rms(prec ) = 0.19644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.2794 1.4852 0.9852 0.9852 0.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35373.76427516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3204.81668135
PAW double counting = 130878.31062653 -129892.78340686
entropy T*S EENTRO = 0.03596123
eigenvalues EBANDS = -8905.54046907
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.59450249 eV
energy without entropy = -2288.63046372 energy(sigma->0) = -2288.60648957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3114189E-02 (-0.3701468E-01)
number of electron 1204.0000139 magnetization
augmentation part 53.5325618 magnetization
Broyden mixing:
rms(total) = 0.10245E+00 rms(broyden)= 0.10240E+00
rms(prec ) = 0.13024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.1973 2.0077 1.0407 1.0407 0.9122 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35388.75615279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3205.38475839
PAW double counting = 130618.37322024 -129632.76340846
entropy T*S EENTRO = 0.02513110
eigenvalues EBANDS = -8891.19154463
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.59761668 eV
energy without entropy = -2288.62274778 energy(sigma->0) = -2288.60599372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9142439E-02 (-0.5379153E-02)
number of electron 1204.0000139 magnetization
augmentation part 53.5353466 magnetization
Broyden mixing:
rms(total) = 0.42862E-01 rms(broyden)= 0.42842E-01
rms(prec ) = 0.67302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
2.4376 2.4376 1.0566 1.0566 0.8929 0.8929 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35414.88906175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3206.45351432
PAW double counting = 130353.88400437 -129368.14924244
entropy T*S EENTRO = 0.02411336
eigenvalues EBANDS = -8866.24218159
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.58847424 eV
energy without entropy = -2288.61258760 energy(sigma->0) = -2288.59651203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1205293E-01 (-0.2351807E-02)
number of electron 1204.0000139 magnetization
augmentation part 53.5250701 magnetization
Broyden mixing:
rms(total) = 0.26406E-01 rms(broyden)= 0.26392E-01
rms(prec ) = 0.41380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.7512 2.4403 1.1552 1.1552 1.0339 1.0339 0.9222 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35432.96398919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.16540553
PAW double counting = 130202.67665046 -129216.88066486
entropy T*S EENTRO = 0.02373812
eigenvalues EBANDS = -8848.92794087
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.57642132 eV
energy without entropy = -2288.60015944 energy(sigma->0) = -2288.58433402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6249127E-02 (-0.2387280E-02)
number of electron 1204.0000139 magnetization
augmentation part 53.5219860 magnetization
Broyden mixing:
rms(total) = 0.18111E-01 rms(broyden)= 0.18090E-01
rms(prec ) = 0.25025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
2.8018 2.4402 1.1245 1.1245 1.1236 1.0446 1.0446 0.8594 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35440.98974933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.38334863
PAW double counting = 130145.21186304 -129159.36568427
entropy T*S EENTRO = 0.02366999
eigenvalues EBANDS = -8841.16399973
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.57017219 eV
energy without entropy = -2288.59384218 energy(sigma->0) = -2288.57806219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9287618E-03 (-0.1131413E-02)
number of electron 1204.0000139 magnetization
augmentation part 53.5217760 magnetization
Broyden mixing:
rms(total) = 0.15587E-01 rms(broyden)= 0.15578E-01
rms(prec ) = 0.20258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.8571 2.4271 1.1250 1.1250 1.3808 1.1805 0.9804 0.9804 0.6430 0.6430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35442.76621880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.40043672
PAW double counting = 130156.33811667 -129170.48062329
entropy T*S EENTRO = 0.02376298
eigenvalues EBANDS = -8839.41509718
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.56924343 eV
energy without entropy = -2288.59300640 energy(sigma->0) = -2288.57716442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1270193E-02 (-0.1548974E-03)
number of electron 1204.0000139 magnetization
augmentation part 53.5215261 magnetization
Broyden mixing:
rms(total) = 0.79728E-02 rms(broyden)= 0.79694E-02
rms(prec ) = 0.11839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
3.6622 2.5923 2.2757 1.1554 1.1554 0.9790 0.9790 0.9532 0.9532 0.8872
0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35444.38435726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.42014416
PAW double counting = 130180.07033082 -129194.20366634
entropy T*S EENTRO = 0.02383611
eigenvalues EBANDS = -8837.82464021
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.56797323 eV
energy without entropy = -2288.59180935 energy(sigma->0) = -2288.57591861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9089809E-03 (-0.7421647E-04)
number of electron 1204.0000139 magnetization
augmentation part 53.5211356 magnetization
Broyden mixing:
rms(total) = 0.44973E-02 rms(broyden)= 0.44928E-02
rms(prec ) = 0.61384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4921
4.0342 2.5392 2.3367 1.1032 1.1032 1.1032 1.1032 1.0922 1.0922 0.9965
0.7833 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35446.16372976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.41735565
PAW double counting = 130201.79837107 -129215.92186957
entropy T*S EENTRO = 0.02385387
eigenvalues EBANDS = -8836.05142499
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.56706425 eV
energy without entropy = -2288.59091812 energy(sigma->0) = -2288.57501554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7485365E-04 (-0.1178243E-03)
number of electron 1204.0000139 magnetization
augmentation part 53.5200773 magnetization
Broyden mixing:
rms(total) = 0.28557E-02 rms(broyden)= 0.28514E-02
rms(prec ) = 0.34440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
4.2899 2.5821 2.3517 1.2020 1.2020 1.0592 1.0592 1.0960 1.0960 0.9855
0.7220 0.6380 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35446.71875511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.41732548
PAW double counting = 130203.74650454 -129217.87235944
entropy T*S EENTRO = 0.02380389
eigenvalues EBANDS = -8835.49388825
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.56698940 eV
energy without entropy = -2288.59079329 energy(sigma->0) = -2288.57492403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1438468E-04 (-0.3713336E-04)
number of electron 1204.0000139 magnetization
augmentation part 53.5203113 magnetization
Broyden mixing:
rms(total) = 0.37190E-02 rms(broyden)= 0.37174E-02
rms(prec ) = 0.41096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
4.4764 2.6183 2.4471 1.4304 0.9203 0.9203 1.1449 1.1449 1.0039 1.0039
1.0222 1.0222 0.6188 0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35446.62356702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.40365671
PAW double counting = 130204.97239678 -129219.09952573
entropy T*S EENTRO = 0.02379849
eigenvalues EBANDS = -8835.57414250
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.56700378 eV
energy without entropy = -2288.59080228 energy(sigma->0) = -2288.57493661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2670863E-04 (-0.6026286E-05)
number of electron 1204.0000139 magnetization
augmentation part 53.5202866 magnetization
Broyden mixing:
rms(total) = 0.14001E-02 rms(broyden)= 0.13995E-02
rms(prec ) = 0.16529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5542
5.2499 2.8470 2.5375 1.9367 1.0471 1.0471 1.2617 1.2617 1.0042 1.0042
1.0006 0.8852 0.8852 0.6181 0.7265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35446.65540611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.39716743
PAW double counting = 130210.86295516 -129224.99149796
entropy T*S EENTRO = 0.02380112
eigenvalues EBANDS = -8835.53437619
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.56697708 eV
energy without entropy = -2288.59077819 energy(sigma->0) = -2288.57491078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.6504837E-05 (-0.1794595E-05)
number of electron 1204.0000139 magnetization
augmentation part 53.5202866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1017.26893540
Ewald energy TEWEN = -18834.45955545
-Hartree energ DENC = -35446.56880793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.38808932
PAW double counting = 130211.94636007 -129226.07599510
entropy T*S EENTRO = 0.02379349
eigenvalues EBANDS = -8835.61078990
atomic energy EATOM = 55617.52099953
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2288.56697057 eV
energy without entropy = -2288.59076406 energy(sigma->0) = -2288.57490173
--------------------------------------------------------------------------------------------------------
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 -89.4466 2 -89.9013 3 -90.2576 4 -88.6132 5 -89.5654
6 -88.8480 7 -89.9321 8 -89.2061 9 -89.1997 10 -88.7888
11 -88.9889 12 -88.8176 13 -89.3455 14 -88.6651 15 -88.4823
16 -89.7710 17 -89.7293 18 -90.0760 19 -90.9517 20 -89.4607
21 -88.5698 22 -89.3838 23 -88.9519 24 -88.1552 25 -90.0744
26 -88.9971 27 -89.2423 28 -90.0047 29 -89.0423 30 -89.0981
31 -87.6064 32 -89.0765 33 -89.2708 34 -89.1187 35 -89.8697
36 -88.7819 37 -88.4051 38 -89.2424 39 -87.9199 40 -90.1893
41 -91.3229 42 -90.8788 43 -89.5412 44 -88.9287 45 -89.7711
46 -89.1159 47 -90.0362 48 -88.4902 49 -90.4354 50 -89.0857
51 -88.8132 52 -89.2452 53 -88.4942 54 -89.2631 55 -89.3689
56 -89.2273 57 -89.1186 58 -88.9153 59 -88.9539 60 -89.3647
61 -89.4247 62 -89.3974 63 -89.6036 64 -89.7044 65 -88.0563
66 -90.2910 67 -90.1304 68 -89.2447 69 -89.7356 70 -53.9841
71 -54.1927 72 -52.7952 73 -53.3529 74 -52.8060 75 -53.2663
76 -53.0336 77 -53.0176 78 -54.6984 79 -52.6628 80 -52.8593
81 -53.3208 82 -53.1618 83 -52.8678 84 -52.7716 85 -53.0018
86 -53.1441 87 -52.1927 88 -52.4530 89 -53.4468 90 -53.0432
91 -52.7337 92 -53.6045 93 -53.1471 94 -51.8274 95 -53.3220
96 -54.1415 97 -52.8017 98 -53.3686 99 -53.0527 100 -53.2839
101 -53.1945 102 -54.3521 103 -53.0906 104 -53.0073 105 -53.1241
106 -53.3141 107 -53.2742 108 -52.5044 109 -52.8182 110 -52.6852
111 -52.4937 112 -53.0800 113 -52.3625 114 -51.5248 115 -54.4753
116 -52.7913 117 -53.6907 118 -53.1189 119 -52.5988 120 -53.3033
121 -52.8255 122 -52.7888 123 -53.1437 124 -52.5985 125 -53.0806
126 -52.5621 127 -53.5566 128 -53.3387 129 -54.0193 130 -75.2514
131 -74.9933 132 -75.2564 133 -75.3699 134 -75.0055 135 -75.3261
136 -74.8757 137 -75.1834 138 -75.6559 139 -76.4748 140 -75.1380
141 -74.8894 142 -75.5240 143 -75.5026 144 -74.5691 145 -75.6250
146 -75.9144 147 -75.6146 148 -75.9301 149 -77.2386 150 -76.0591
151 -75.5061 152 -75.4999 153 -75.2719 154 -75.0675 155 -75.1801
156 -75.5023 157 -75.4975 158 -75.2410 159 -75.5872 160 -75.5197
161 -75.3792 162 -74.3472 163 -75.1088 164 -71.4711 165 -74.3788
166 -74.9571 167 -74.9461 168 -75.2654 169 -74.8060 170 -75.2964
171 -74.9525 172 -75.1867 173 -74.8387 174 -75.2012 175 -74.8709
176 -75.1070 177 -75.0903 178 -74.6324 179 -73.5217 180 -75.9955
181 -75.9587 182 -76.0600 183 -77.2155 184 -75.4455 185 -75.1378
186 -75.2987 187 -75.0469 188 -75.3297 189 -74.1250 190 -75.7949
191 -76.4549 192 -75.6739 193 -74.8373 194 -75.4451 195 -74.9665
196 -75.3597 197 -75.4206 198 -75.3512 199 -75.4623 200 -75.3172
201 -75.2375 202 -75.0924 203 -75.4331 204 -75.3544 205 -75.3892
206 -75.3087 207 -75.1351 208 -75.5948 209 -75.5673 210 -75.3423
211 -75.3868 212 -75.4594 213 -75.3134 214 -75.2892 215 -75.4940
216 -75.1111 217 -36.7380 218 -35.7767 219 -35.1145 220 -36.9445
221 -35.7100 222 -37.0220 223 -35.1097 224 -35.0164 225 -35.4007
226 -34.8731 227 -33.9376 228 -35.2398 229 -37.5914 230 -35.1532
231 -35.3890 232 -35.3561 233 -36.6238 234 -36.6091 235 -35.5969
236 -35.9627 237 -35.4129 238 -37.6169 239 -37.9313 240 -36.8808
241 -37.1275 242 -36.6643 243 -37.0363 244 -36.9766 245 -36.9838
246 -36.5235 247 -36.7474 248 -37.1811 249 -37.0420 250 -36.5401
251 -36.8340 252 -36.8750 253 -37.0422 254 -36.1434 255 -36.1412
256 -36.8232 257 -36.9495 258 -36.4211 259 -37.0292 260 -36.0340
261 -37.2970 262 -38.0220 263 -36.8075 264 -37.2085 265 -36.9406
266 -37.0731 267 -37.1031 268 -36.9718 269 -36.7749 270 -37.1986
271 -37.2636 272 -36.8971 273 -37.6963 274 -37.8853 275 -36.9237
276 -37.1370 277 -36.7790 278 -37.1831 279 -36.9036 280 -37.0100
281 -36.4462 282 -36.5559 283 -37.1999 284 -37.0396 285 -36.7187
286 -36.7494 287 -36.7927 288 -37.0700 289 -36.1240 290 -36.5844
291 -36.7619 292 -36.9530 293 -36.3026 294 -36.8858 295 -36.0680
296 -37.3577 297 -38.1833 298 -36.8532 299 -37.0813 300 -36.8698
301 -37.0770 302 -37.2210 303 -36.9720 304 -36.9455 305 -37.1562
306 -37.3549 307 -37.1177 308 -36.5086 309 -36.4929 310 -36.5992
311 -36.7158 312 -36.6725 313 -36.7459 314 -36.5618 315 -36.5764
316 -36.6231 317 -36.2880 318 -36.1549 319 -36.4731 320 -37.0139
321 -36.9173 322 -37.0903 323 -36.2929 324 -36.3935 325 -36.3604
326 -35.5073 327 -35.4715 328 -35.4652 329 -37.6240 330 -38.0253
331 -37.9808 332 -36.8277 333 -36.6719 334 -36.7981 335 -37.5277
336 -37.3993 337 -37.1208 338 -37.0809 339 -37.0526 340 -37.2429
341 -36.4409 342 -36.5313 343 -36.4047 344 -37.1118 345 -37.1688
346 -37.2010 347 -36.6141 348 -36.6242 349 -36.5808 350 -36.6713
351 -36.6194 352 -36.5171 353 -36.9931 354 -36.9475 355 -36.9038
356 -36.4840 357 -36.5847 358 -36.4455 359 -36.8093 360 -36.8571
361 -36.9663 362 -36.3887 363 -36.4571 364 -36.4269 365 -37.3601
366 -37.5554 367 -37.4834 368 -37.0967 369 -37.1617 370 -37.2683
371 -39.1703 372 -36.6645 373 -36.9486 374 -39.6914 375 -39.5015
376 -38.9137 377 -39.6837 378 -36.3064 379 -36.4433 380 -36.1617
381 -37.1684 382 -37.1625
E-fermi : 0.8493 XC(G=0): -7.2400 alpha+bet : -6.7202
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6033 2.00000
2 -21.1688 2.00000
3 -20.6118 2.00000
4 -20.4882 2.00000
5 -20.4762 2.00000
6 -20.3574 2.00000
7 -20.3052 2.00000
8 -20.2320 2.00000
9 -20.2180 2.00000
10 -20.1757 2.00000
11 -20.1630 2.00000
12 -20.1354 2.00000
13 -20.0956 2.00000
14 -20.0698 2.00000
15 -20.0605 2.00000
16 -20.0283 2.00000
17 -19.9801 2.00000
18 -19.8968 2.00000
19 -19.8505 2.00000
20 -19.7765 2.00000
21 -19.7611 2.00000
22 -19.7330 2.00000
23 -19.7033 2.00000
24 -19.6774 2.00000
25 -19.6632 2.00000
26 -19.6462 2.00000
27 -19.6158 2.00000
28 -19.6028 2.00000
29 -19.5868 2.00000
30 -19.5722 2.00000
31 -19.5454 2.00000
32 -19.5217 2.00000
33 -19.4775 2.00000
34 -19.4533 2.00000
35 -19.4164 2.00000
36 -19.3949 2.00000
37 -19.3816 2.00000
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787 7.2212 0.00000
788 7.2525 0.00000
789 7.2659 0.00000
790 7.2792 0.00000
791 7.2841 0.00000
792 7.3030 0.00000
793 7.3179 0.00000
794 7.3344 0.00000
795 7.3551 0.00000
796 7.3827 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
19.117 26.676 0.002 0.011 -0.013 0.004 0.021 -0.025
26.676 37.229 0.003 0.015 -0.019 0.006 0.029 -0.035
0.002 0.003 4.272 0.000 0.002 7.967 0.001 0.003
0.011 0.015 0.000 4.272 0.000 0.001 7.967 0.001
-0.013 -0.019 0.002 0.000 4.276 0.003 0.001 7.974
0.004 0.006 7.967 0.001 0.003 14.867 0.002 0.006
0.021 0.029 0.001 7.967 0.001 0.002 14.867 0.001
-0.025 -0.035 0.003 0.001 7.974 0.006 0.001 14.879
total augmentation occupancy for first ion, spin component: 1
7.498 -3.334 0.145 -0.963 -1.061 -0.060 0.378 0.456
-3.334 1.626 -0.123 0.547 0.855 0.045 -0.204 -0.332
0.145 -0.123 3.323 0.098 -0.277 -0.849 -0.019 0.064
-0.963 0.547 0.098 3.623 0.612 -0.018 -0.935 -0.297
-1.061 0.855 -0.277 0.612 4.408 0.064 -0.293 -1.332
-0.060 0.045 -0.849 -0.018 0.064 0.226 0.002 -0.014
0.378 -0.204 -0.019 -0.935 -0.293 0.002 0.257 0.123
0.456 -0.332 0.064 -0.297 -1.332 -0.014 0.123 0.421
------------------------ aborting loop because EDIFF is reached ----------------------------------------