Enter the name of the KIM Model you wish to perform calculations for:
Enter the name of the species you wish to simulate:
Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'):
Enter the lattice constant 'a' in meters:
If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored):
Parameters Input: Cd hcp LennardJones612_UniversalShifted__MO_959249795837_002 [2.7872526570400002, 4.79399758468]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[13.93626329 0. 0. ]
[-6.96813164 12.06915804 0. ]
[ 0. 0. 23.96998792]]
Unrelaxed Cell Vector:
[13.9362632852, -6.9681316426, 12.069158038811578, 0.0, 0.0, 23.969987923399998]
Unrelaxed Cell Energy:
-77.3804758326
Energy of Unrelaxed Cell With Vacancy:
-77.3804758326
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:15:17 -76.761432 0.0429
FIRE: 1 00:15:17 -76.761556 0.0421
FIRE: 2 00:15:17 -76.761794 0.0406
FIRE: 3 00:15:17 -76.762129 0.0383
FIRE: 4 00:15:17 -76.762536 0.0353
FIRE: 5 00:15:17 -76.762987 0.0317
FIRE: 6 00:15:17 -76.763451 0.0276
FIRE: 7 00:15:17 -76.763899 0.0231
FIRE: 8 00:15:17 -76.764346 0.0178
FIRE: 9 00:15:17 -76.764752 0.0118
FIRE: 10 00:15:17 -76.765076 0.0075
FIRE: 11 00:15:17 -76.765287 0.0081
FIRE: 12 00:15:17 -76.765381 0.0075
FIRE: 13 00:15:17 -76.765383 0.0112
FIRE: 14 00:15:17 -76.765394 0.0109
FIRE: 15 00:15:17 -76.765416 0.0105
FIRE: 16 00:15:17 -76.765447 0.0099
FIRE: 17 00:15:17 -76.765484 0.0092
FIRE: 18 00:15:17 -76.765527 0.0082
FIRE: 19 00:15:17 -76.765571 0.0071
FIRE: 20 00:15:17 -76.765615 0.0059
FIRE: 21 00:15:17 -76.765659 0.0045
FIRE: 22 00:15:17 -76.765700 0.0032
FIRE: 23 00:15:17 -76.765734 0.0030
FIRE: 24 00:15:17 -76.765758 0.0030
FIRE: 25 00:15:17 -76.765771 0.0029
FIRE: 26 00:15:17 -76.765779 0.0041
FIRE: 27 00:15:17 -76.765788 0.0049
FIRE: 28 00:15:17 -76.765805 0.0051
FIRE: 29 00:15:17 -76.765830 0.0045
FIRE: 30 00:15:17 -76.765860 0.0032
FIRE: 31 00:15:17 -76.765885 0.0023
FIRE: 32 00:15:17 -76.765899 0.0027
FIRE: 33 00:15:17 -76.765905 0.0032
FIRE: 34 00:15:17 -76.765907 0.0030
FIRE: 35 00:15:18 -76.765912 0.0027
FIRE: 36 00:15:18 -76.765918 0.0022
FIRE: 37 00:15:18 -76.765924 0.0016
FIRE: 38 00:15:18 -76.765929 0.0009
Relaxation Completed. Steps: 38
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.876194
Iterations: 219
Function evaluations: 452
Current VFE: -0.876194262362
Energy of Supercell: -77.3804758326
Unrelaxed Cell Volume: 4031.72713724
Current Relaxed Cell Volume: 3884.57693219
Current Relaxation Volume: 147.150205044
Current Cell:
[[ 1.40038322e+01 0.00000000e+00 0.00000000e+00]
[-7.00191627e+00 1.21276746e+01 0.00000000e+00]
[ 6.93937929e-05 1.08224746e-04 2.28727979e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:15:26 -77.947148 0.0379
FIRE: 1 00:15:26 -77.947242 0.0372
FIRE: 2 00:15:26 -77.947423 0.0359
FIRE: 3 00:15:26 -77.947679 0.0340
FIRE: 4 00:15:26 -77.947995 0.0315
FIRE: 5 00:15:26 -77.948350 0.0286
FIRE: 6 00:15:26 -77.948723 0.0253
FIRE: 7 00:15:26 -77.949095 0.0217
FIRE: 8 00:15:26 -77.949483 0.0176
FIRE: 9 00:15:26 -77.949862 0.0133
FIRE: 10 00:15:26 -77.950203 0.0093
FIRE: 11 00:15:26 -77.950479 0.0074
FIRE: 12 00:15:26 -77.950676 0.0076
FIRE: 13 00:15:26 -77.950794 0.0082
FIRE: 14 00:15:26 -77.950842 0.0089
FIRE: 15 00:15:26 -77.950852 0.0087
FIRE: 16 00:15:26 -77.950870 0.0084
FIRE: 17 00:15:26 -77.950897 0.0079
FIRE: 18 00:15:26 -77.950929 0.0072
FIRE: 19 00:15:26 -77.950966 0.0064
FIRE: 20 00:15:26 -77.951004 0.0055
FIRE: 21 00:15:26 -77.951043 0.0044
FIRE: 22 00:15:26 -77.951083 0.0032
FIRE: 23 00:15:26 -77.951121 0.0025
FIRE: 24 00:15:26 -77.951153 0.0019
FIRE: 25 00:15:26 -77.951176 0.0015
FIRE: 26 00:15:26 -77.951188 0.0025
FIRE: 27 00:15:26 -77.951192 0.0035
FIRE: 28 00:15:26 -77.951193 0.0035
FIRE: 29 00:15:26 -77.951195 0.0034
FIRE: 30 00:15:26 -77.951197 0.0032
FIRE: 31 00:15:26 -77.951201 0.0030
FIRE: 32 00:15:26 -77.951204 0.0028
FIRE: 33 00:15:26 -77.951208 0.0026
FIRE: 34 00:15:26 -77.951213 0.0023
FIRE: 35 00:15:26 -77.951217 0.0019
FIRE: 36 00:15:26 -77.951222 0.0015
FIRE: 37 00:15:26 -77.951227 0.0011
FIRE: 38 00:15:26 -77.951231 0.0007
Relaxation Completed. Steps: 38
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.880290
Iterations: 185
Function evaluations: 395
Current VFE: -0.880290471198
Energy of Supercell: -77.3804758326
Unrelaxed Cell Volume: 4031.72713724
Current Relaxed Cell Volume: 3884.20841669
Current Relaxation Volume: 147.51872055
Current Cell:
[[ 1.40042265e+01 0.00000000e+00 0.00000000e+00]
[-7.00211334e+00 1.21280159e+01 0.00000000e+00]
[ 7.10293783e-05 1.08360569e-04 2.28693405e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:15:34 -77.951244 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.880290
Iterations: 306
Function evaluations: 561
Step Time Energy fmax
FIRE: 0 00:15:44 -77.951244 0.0007
FIRE: 1 00:15:44 -77.951245 0.0007
FIRE: 2 00:15:44 -77.951245 0.0007
FIRE: 3 00:15:44 -77.951245 0.0007
FIRE: 4 00:15:44 -77.951246 0.0007
FIRE: 5 00:15:44 -77.951247 0.0007
FIRE: 6 00:15:44 -77.951248 0.0007
FIRE: 7 00:15:44 -77.951249 0.0006
FIRE: 8 00:15:44 -77.951250 0.0006
FIRE: 9 00:15:44 -77.951252 0.0006
FIRE: 10 00:15:44 -77.951254 0.0005
FIRE: 11 00:15:44 -77.951255 0.0005
FIRE: 12 00:15:44 -77.951258 0.0004
FIRE: 13 00:15:44 -77.951260 0.0004
FIRE: 14 00:15:44 -77.951262 0.0003
FIRE: 15 00:15:44 -77.951263 0.0003
FIRE: 16 00:15:44 -77.951264 0.0002
FIRE: 17 00:15:44 -77.951265 0.0001
FIRE: 18 00:15:44 -77.951265 0.0001
FIRE: 19 00:15:44 -77.951265 0.0001
Optimization terminated successfully.
Current function value: -0.880311
Iterations: 457
Function evaluations: 841
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): -0.880310918712
Vacancy Formation Energy (unrelaxed): 0.30952190333
Unrelaxed Cell Volume: 4031.72713724
Relaxed Cell Volume: 3884.20841669
Relaxation Volume: 147.51872055
Relaxed Cell Vector:
[14.004251290482166, -7.002125840272237, 12.128037298620178, 1.0919886983248693e-06, 2.6444539663127893e-07, 22.869194536104224]
Unrelaxed Cell Vector:
[13.9362632852, -6.9681316426, 12.069158038811578, 0.0, 0.0, 23.969987923399998]
Relaxed Cell:
[[ 1.40042513e+01 0.00000000e+00 0.00000000e+00]
[-7.00212584e+00 1.21280373e+01 0.00000000e+00]
[ 1.09198870e-06 2.64445397e-07 2.28691945e+01]]
Unrelaxed Cell:
[[13.93626329 0. 0. ]
[-6.96813164 12.06915804 0. ]
[ 0. 0. 23.96998792]]
Supercell Size:
6
Unrelaxed Cell:
[[16.72351594 0. 0. ]
[-8.36175797 14.48298965 0. ]
[ 0. 0. 28.76398551]]
Unrelaxed Cell Vector:
[16.723515942240002, -8.361757971120001, 14.482989646573895, 0.0, 0.0, 28.763985508079998]
Unrelaxed Cell Energy:
-133.713462239
Energy of Unrelaxed Cell With Vacancy:
-133.713462239
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:16:02 -133.094418 0.0429
FIRE: 1 00:16:02 -133.094542 0.0421
FIRE: 2 00:16:02 -133.094781 0.0406
FIRE: 3 00:16:02 -133.095116 0.0383
FIRE: 4 00:16:02 -133.095523 0.0353
FIRE: 5 00:16:02 -133.095974 0.0317
FIRE: 6 00:16:02 -133.096438 0.0276
FIRE: 7 00:16:02 -133.096886 0.0231
FIRE: 8 00:16:02 -133.097334 0.0178
FIRE: 9 00:16:02 -133.097741 0.0118
FIRE: 10 00:16:02 -133.098068 0.0083
FIRE: 11 00:16:02 -133.098289 0.0082
FIRE: 12 00:16:02 -133.098405 0.0075
FIRE: 13 00:16:02 -133.098445 0.0111
FIRE: 14 00:16:02 -133.098458 0.0109
FIRE: 15 00:16:02 -133.098482 0.0104
FIRE: 16 00:16:02 -133.098517 0.0098
FIRE: 17 00:16:02 -133.098559 0.0090
FIRE: 18 00:16:02 -133.098607 0.0080
FIRE: 19 00:16:02 -133.098656 0.0069
FIRE: 20 00:16:02 -133.098705 0.0056
FIRE: 21 00:16:02 -133.098755 0.0041
FIRE: 22 00:16:02 -133.098801 0.0032
FIRE: 23 00:16:02 -133.098839 0.0030
FIRE: 24 00:16:02 -133.098864 0.0030
FIRE: 25 00:16:02 -133.098876 0.0035
FIRE: 26 00:16:02 -133.098882 0.0049
FIRE: 27 00:16:02 -133.098884 0.0048
FIRE: 28 00:16:02 -133.098887 0.0047
FIRE: 29 00:16:02 -133.098892 0.0045
FIRE: 30 00:16:02 -133.098898 0.0042
FIRE: 31 00:16:02 -133.098905 0.0039
FIRE: 32 00:16:02 -133.098912 0.0035
FIRE: 33 00:16:02 -133.098920 0.0031
FIRE: 34 00:16:02 -133.098929 0.0026
FIRE: 35 00:16:02 -133.098939 0.0021
FIRE: 36 00:16:02 -133.098948 0.0020
FIRE: 37 00:16:02 -133.098957 0.0018
FIRE: 38 00:16:02 -133.098966 0.0016
FIRE: 39 00:16:02 -133.098974 0.0014
FIRE: 40 00:16:02 -133.098982 0.0014
FIRE: 41 00:16:02 -133.098993 0.0016
FIRE: 42 00:16:02 -133.099006 0.0017
FIRE: 43 00:16:02 -133.099021 0.0015
FIRE: 44 00:16:02 -133.099038 0.0009
Relaxation Completed. Steps: 44
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -1.746870
Iterations: 228
Function evaluations: 465
Current VFE: -1.74687046272
Energy of Supercell: -133.713462239
Unrelaxed Cell Volume: 6966.82449314
Current Relaxed Cell Volume: 6712.63380393
Current Relaxation Volume: 254.190689213
Current Cell:
[[ 1.68051129e+01 0.00000000e+00 0.00000000e+00]
[-8.40255635e+00 1.45536547e+01 0.00000000e+00]
[ 1.13750497e-04 6.31890665e-05 2.74460251e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:16:20 -135.150811 0.0363
FIRE: 1 00:16:20 -135.150898 0.0357
FIRE: 2 00:16:20 -135.151068 0.0344
FIRE: 3 00:16:20 -135.151307 0.0325
FIRE: 4 00:16:20 -135.151600 0.0301
FIRE: 5 00:16:20 -135.151930 0.0272
FIRE: 6 00:16:20 -135.152274 0.0239
FIRE: 7 00:16:20 -135.152615 0.0204
FIRE: 8 00:16:20 -135.152968 0.0165
FIRE: 9 00:16:20 -135.153307 0.0123
FIRE: 10 00:16:20 -135.153606 0.0086
FIRE: 11 00:16:20 -135.153841 0.0066
FIRE: 12 00:16:20 -135.154000 0.0070
FIRE: 13 00:16:20 -135.154083 0.0082
FIRE: 14 00:16:20 -135.154099 0.0087
FIRE: 15 00:16:20 -135.154108 0.0086
FIRE: 16 00:16:20 -135.154124 0.0082
FIRE: 17 00:16:20 -135.154148 0.0077
FIRE: 18 00:16:20 -135.154177 0.0071
FIRE: 19 00:16:20 -135.154209 0.0063
FIRE: 20 00:16:20 -135.154243 0.0054
FIRE: 21 00:16:20 -135.154277 0.0044
FIRE: 22 00:16:20 -135.154311 0.0032
FIRE: 23 00:16:20 -135.154344 0.0023
FIRE: 24 00:16:20 -135.154370 0.0016
FIRE: 25 00:16:20 -135.154389 0.0012
FIRE: 26 00:16:20 -135.154397 0.0024
FIRE: 27 00:16:20 -135.154398 0.0033
FIRE: 28 00:16:20 -135.154399 0.0033
FIRE: 29 00:16:20 -135.154401 0.0032
FIRE: 30 00:16:20 -135.154404 0.0030
FIRE: 31 00:16:20 -135.154407 0.0029
FIRE: 32 00:16:20 -135.154410 0.0026
FIRE: 33 00:16:20 -135.154414 0.0024
FIRE: 34 00:16:20 -135.154418 0.0021
FIRE: 35 00:16:20 -135.154423 0.0018
FIRE: 36 00:16:20 -135.154427 0.0014
FIRE: 37 00:16:20 -135.154431 0.0010
Relaxation Completed. Steps: 37
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -1.750498
Iterations: 193
Function evaluations: 394
Current VFE: -1.7504981024
Energy of Supercell: -133.713462239
Unrelaxed Cell Volume: 6966.82449314
Current Relaxed Cell Volume: 6712.31787471
Current Relaxation Volume: 254.506618439
Current Cell:
[[ 1.68054036e+01 0.00000000e+00 0.00000000e+00]
[-8.40270193e+00 1.45539070e+01 0.00000000e+00]
[ 1.12163070e-04 6.56648121e-05 2.74437828e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:16:33 -135.154438 0.0010
FIRE: 1 00:16:33 -135.154439 0.0010
FIRE: 2 00:16:33 -135.154439 0.0010
Relaxation Completed. Steps: 2
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -1.750499
Iterations: 239
Function evaluations: 474
Current VFE: -1.75049882738
Energy of Supercell: -133.713462239
Unrelaxed Cell Volume: 6966.82449314
Current Relaxed Cell Volume: 6712.3177365
Current Relaxation Volume: 254.506756644
Current Cell:
[[ 1.68054042e+01 0.00000000e+00 0.00000000e+00]
[-8.40270208e+00 1.45539074e+01 0.00000000e+00]
[ 1.06479095e-06 -2.37107731e-07 2.74437804e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:16:48 -135.154439 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -1.750499
Iterations: 149
Function evaluations: 336
Step Time Energy fmax
FIRE: 0 00:16:58 -135.154439 0.0010
FIRE: 1 00:16:58 -135.154439 0.0010
FIRE: 2 00:16:58 -135.154440 0.0010
FIRE: 3 00:16:58 -135.154441 0.0009
FIRE: 4 00:16:58 -135.154441 0.0009
FIRE: 5 00:16:58 -135.154442 0.0008
FIRE: 6 00:16:58 -135.154444 0.0008
FIRE: 7 00:16:58 -135.154445 0.0007
FIRE: 8 00:16:58 -135.154447 0.0006
FIRE: 9 00:16:58 -135.154448 0.0006
FIRE: 10 00:16:58 -135.154451 0.0005
FIRE: 11 00:16:58 -135.154453 0.0005
FIRE: 12 00:16:58 -135.154456 0.0005
FIRE: 13 00:16:58 -135.154459 0.0005
FIRE: 14 00:16:58 -135.154461 0.0005
FIRE: 15 00:16:58 -135.154464 0.0004
FIRE: 16 00:16:58 -135.154467 0.0003
FIRE: 17 00:16:58 -135.154469 0.0001
FIRE: 18 00:16:58 -135.154470 0.0001
FIRE: 19 00:16:58 -135.154469 0.0002
Optimization terminated successfully.
Current function value: -1.750529
Iterations: 225
Function evaluations: 486
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): -1.75052888605
Vacancy Formation Energy (unrelaxed): 0.309521903332
Unrelaxed Cell Volume: 6966.82449314
Relaxed Cell Volume: 6712.3177365
Relaxation Volume: 254.506756644
Relaxed Cell Vector:
[16.805429113482017, -8.402714116561041, 14.553928664273716, 1.0985979986409614e-06, -2.3647025673882404e-07, 27.443656120211294]
Unrelaxed Cell Vector:
[16.723515942240002, -8.361757971120001, 14.482989646573895, 0.0, 0.0, 28.763985508079998]
Relaxed Cell:
[[ 1.68054291e+01 0.00000000e+00 0.00000000e+00]
[-8.40271412e+00 1.45539287e+01 0.00000000e+00]
[ 1.09859800e-06 -2.36470257e-07 2.74436561e+01]]
Unrelaxed Cell:
[[16.72351594 0. 0. ]
[-8.36175797 14.48298965 0. ]
[ 0. 0. 28.76398551]]
Supercell Size:
7
Unrelaxed Cell:
[[19.5107686 0. 0. ]
[-9.7553843 16.89682125 0. ]
[ 0. 0. 33.55798309]]
Unrelaxed Cell Vector:
[19.510768599280002, -9.755384299640001, 16.89682125433621, 0.0, 0.0, 33.55798309276]
Unrelaxed Cell Energy:
-212.332025685
Energy of Unrelaxed Cell With Vacancy:
-212.332025685
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:17:10 -211.712982 0.0429
FIRE: 1 00:17:10 -211.713106 0.0421
FIRE: 2 00:17:10 -211.713344 0.0406
FIRE: 3 00:17:10 -211.713679 0.0383
FIRE: 4 00:17:10 -211.714087 0.0353
FIRE: 5 00:17:10 -211.714538 0.0317
FIRE: 6 00:17:10 -211.715002 0.0276
FIRE: 7 00:17:10 -211.715450 0.0231
FIRE: 8 00:17:10 -211.715897 0.0178
FIRE: 9 00:17:10 -211.716305 0.0118
FIRE: 10 00:17:10 -211.716632 0.0082
FIRE: 11 00:17:10 -211.716854 0.0082
FIRE: 12 00:17:10 -211.716972 0.0075
FIRE: 13 00:17:10 -211.717019 0.0111
FIRE: 14 00:17:10 -211.717032 0.0109
FIRE: 15 00:17:10 -211.717057 0.0105
FIRE: 16 00:17:10 -211.717093 0.0098
FIRE: 17 00:17:10 -211.717137 0.0090
FIRE: 18 00:17:10 -211.717187 0.0080
FIRE: 19 00:17:10 -211.717239 0.0069
FIRE: 20 00:17:10 -211.717291 0.0056
FIRE: 21 00:17:10 -211.717345 0.0041
FIRE: 22 00:17:10 -211.717395 0.0032
FIRE: 23 00:17:10 -211.717438 0.0030
FIRE: 24 00:17:10 -211.717468 0.0030
FIRE: 25 00:17:10 -211.717486 0.0036
FIRE: 26 00:17:10 -211.717496 0.0050
FIRE: 27 00:17:10 -211.717507 0.0058
FIRE: 28 00:17:11 -211.717527 0.0059
FIRE: 29 00:17:11 -211.717558 0.0052
FIRE: 30 00:17:11 -211.717597 0.0036
FIRE: 31 00:17:11 -211.717634 0.0021
FIRE: 32 00:17:11 -211.717654 0.0014
FIRE: 33 00:17:11 -211.717657 0.0031
FIRE: 34 00:17:11 -211.717660 0.0030
FIRE: 35 00:17:11 -211.717665 0.0027
FIRE: 36 00:17:11 -211.717672 0.0022
FIRE: 37 00:17:11 -211.717679 0.0017
FIRE: 38 00:17:11 -211.717685 0.0011
FIRE: 39 00:17:11 -211.717690 0.0007
Relaxation Completed. Steps: 39
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -2.960811
Iterations: 220
Function evaluations: 458
Current VFE: -2.96081054544
Energy of Supercell: -212.332025685
Unrelaxed Cell Volume: 11063.0592646
Current Relaxed Cell Volume: 10659.5888779
Current Relaxation Volume: 403.470386715
Current Cell:
[[ 1.96062889e+01 0.00000000e+00 0.00000000e+00]
[-9.80314423e+00 1.69795450e+01 0.00000000e+00]
[ 6.17555815e-05 1.15593131e-04 3.20198290e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:17:26 -214.983314 0.0377
FIRE: 1 00:17:26 -214.983408 0.0371
FIRE: 2 00:17:26 -214.983588 0.0357
FIRE: 3 00:17:26 -214.983845 0.0338
FIRE: 4 00:17:26 -214.984160 0.0313
FIRE: 5 00:17:26 -214.984515 0.0284
FIRE: 6 00:17:26 -214.984889 0.0251
FIRE: 7 00:17:26 -214.985262 0.0215
FIRE: 8 00:17:26 -214.985652 0.0175
FIRE: 9 00:17:26 -214.986035 0.0132
FIRE: 10 00:17:26 -214.986381 0.0092
FIRE: 11 00:17:26 -214.986667 0.0074
FIRE: 12 00:17:26 -214.986875 0.0076
FIRE: 13 00:17:26 -214.987004 0.0081
FIRE: 14 00:17:26 -214.987056 0.0087
FIRE: 15 00:17:26 -214.987065 0.0085
FIRE: 16 00:17:26 -214.987082 0.0082
FIRE: 17 00:17:26 -214.987106 0.0077
FIRE: 18 00:17:26 -214.987136 0.0070
FIRE: 19 00:17:26 -214.987170 0.0062
FIRE: 20 00:17:26 -214.987205 0.0053
FIRE: 21 00:17:26 -214.987240 0.0043
FIRE: 22 00:17:26 -214.987276 0.0032
FIRE: 23 00:17:26 -214.987311 0.0024
FIRE: 24 00:17:26 -214.987340 0.0017
FIRE: 25 00:17:26 -214.987361 0.0013
FIRE: 26 00:17:26 -214.987373 0.0025
FIRE: 27 00:17:26 -214.987379 0.0035
FIRE: 28 00:17:26 -214.987380 0.0034
FIRE: 29 00:17:26 -214.987382 0.0033
FIRE: 30 00:17:26 -214.987385 0.0032
FIRE: 31 00:17:26 -214.987389 0.0030
FIRE: 32 00:17:26 -214.987393 0.0028
FIRE: 33 00:17:26 -214.987397 0.0025
FIRE: 34 00:17:26 -214.987402 0.0022
FIRE: 35 00:17:26 -214.987407 0.0019
FIRE: 36 00:17:26 -214.987412 0.0015
FIRE: 37 00:17:26 -214.987418 0.0011
FIRE: 38 00:17:26 -214.987423 0.0007
Relaxation Completed. Steps: 38
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -2.964924
Iterations: 198
Function evaluations: 408
Current VFE: -2.96492400822
Energy of Supercell: -212.332025685
Unrelaxed Cell Volume: 11063.0592646
Current Relaxed Cell Volume: 10659.2412879
Current Relaxation Volume: 403.817976639
Current Cell:
[[ 1.96065124e+01 0.00000000e+00 0.00000000e+00]
[-9.80325633e+00 1.69797387e+01 0.00000000e+00]
[ 6.32283257e-05 1.15871130e-04 3.20180548e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:17:44 -214.987428 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -2.964924
Iterations: 275
Function evaluations: 529
Step Time Energy fmax
FIRE: 0 00:18:10 -214.987428 0.0007
FIRE: 1 00:18:10 -214.987428 0.0007
FIRE: 2 00:18:10 -214.987429 0.0007
FIRE: 3 00:18:10 -214.987429 0.0007
FIRE: 4 00:18:10 -214.987430 0.0006
FIRE: 5 00:18:10 -214.987432 0.0006
FIRE: 6 00:18:10 -214.987433 0.0006
FIRE: 7 00:18:10 -214.987435 0.0006
FIRE: 8 00:18:10 -214.987437 0.0006
FIRE: 9 00:18:10 -214.987439 0.0006
FIRE: 10 00:18:10 -214.987442 0.0006
FIRE: 11 00:18:10 -214.987445 0.0005
FIRE: 12 00:18:10 -214.987449 0.0005
FIRE: 13 00:18:10 -214.987453 0.0005
FIRE: 14 00:18:10 -214.987458 0.0004
FIRE: 15 00:18:10 -214.987463 0.0004
FIRE: 16 00:18:10 -214.987467 0.0003
FIRE: 17 00:18:10 -214.987472 0.0002
FIRE: 18 00:18:10 -214.987474 0.0001
FIRE: 19 00:18:10 -214.987476 0.0001
Optimization terminated successfully.
Current function value: -2.964971
Iterations: 427
Function evaluations: 805
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): -2.96497141416
Vacancy Formation Energy (unrelaxed): 0.309521903333
Unrelaxed Cell Volume: 11063.0592646
Relaxed Cell Volume: 10659.2412879
Relaxation Volume: 403.817976639
Relaxed Cell Vector:
[19.606536635164975, -9.803268702123226, 16.979758281196833, 4.0518047130609637e-07, 1.0371120996783084e-07, 32.017953428278375]
Unrelaxed Cell Vector:
[19.510768599280002, -9.755384299640001, 16.89682125433621, 0.0, 0.0, 33.55798309276]
Relaxed Cell:
[[ 1.96065366e+01 0.00000000e+00 0.00000000e+00]
[-9.80326870e+00 1.69797583e+01 0.00000000e+00]
[ 4.05180471e-07 1.03711210e-07 3.20179534e+01]]
Unrelaxed Cell:
[[19.5107686 0. 0. ]
[-9.7553843 16.89682125 0. ]
[ 0. 0. 33.55798309]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[0.3095219033300509, 0.3095219033324952, 0.3095219033325236]
Formation Energy By Size:
[-0.8803109187124107, -1.7505288860535018, -2.964971414163898]
Relaxation Volume By Size:
[147.5187205504826, 254.50675664384198, 403.8179766391713]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [0.3095219 0.3095219]
Fitting Results: (array([ 3.09521903e-01, -7.25237784e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [-0.88031092 -1.75052889]
Fitting Results: (array([ -2.94588324, 258.19653976]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [147.51872055 254.50675664]
Fitting Results: (array([ 401.46834468, -31743.70301671]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with data beginning 1
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [0.3095219 0.3095219]
Fitting Results: (array([ 3.09521903e-01, -1.65786034e-11]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [-1.75052889 -2.96497141]
Fitting Results: (array([ -5.03047997, 708.46943325]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [254.50675664 403.81797664]
Fitting Results: (array([ 657.76461852, -87103.69816546]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [0.3095219 0.3095219 0.3095219]
Fitting Results: (array([ 3.09521903e-01, -5.19535212e-10]), array([4.1748516e-25]), 2, array([1.73207406, 0.00365829]))
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [-0.88031092 -1.75052889 -2.96497141]
Fitting Results: (array([ -3.88040289, 388.8945476 ]), array([0.16854984]), 2, array([1.73207406, 0.00365829]))
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [147.51872055 254.50675664 403.81797664]
Fitting Results: (array([ 516.3653419 , -47812.71624089]), array([2547.82050873]), 2, array([1.73207406, 0.00365829]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [0.3095219 0.3095219 0.3095219]
Fitting Results: (array([ 3.09521903e-01, 3.78410871e-09, -1.83464938e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [-0.88031092 -1.75052889 -2.96497141]
Fitting Results: (array([-7.21594428e+00, 3.12340750e+03, -1.16572666e+04]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [147.51872055 254.50675664 403.81797664]
Fitting Results: (array([ 9.26462325e+02, -3.84014664e+05, 1.43323357e+06]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [0.3095219 0.3095219 0.3095219]
Fitting Results: (array([ 3.09521903e-01, 1.71719059e-09, -4.30088853e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [-0.88031092 -1.75052889 -2.96497141]
Fitting Results: (array([-6.61625980e+00, 1.81009848e+03, -2.73276218e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [147.51872055 254.50675664 403.81797664]
Fitting Results: (array([ 8.52732526e+02, -2.22546404e+05, 3.35986695e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [0.3095219 0.3095219 0.3095219]
Fitting Results: (array([ 3.09521903e-01, 1.03500304e-09, -1.39373366e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [-0.88031092 -1.75052889 -2.96497141]
Fitting Results: (array([-6.22577626e+00, 1.37664006e+03, -8.85571115e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [147.51872055 254.50675664 403.81797664]
Fitting Results: (array([ 8.04723491e+02, -1.69253708e+05, 1.08878890e+07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
[Fitting Results Summary]
Sizes: [5, 6, 7]
Data Points Used: [2, 3, 3, 3, 3]
Orders Included:
[list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])]
Unrelaxed Formation Energy Fits By Size:
[list([0.3095219033358528, 0.30952190333257196]) list([0.309521903334382])
list([0.30952190332913243]) list([0.3095219033300761])
list([0.30952190333069085])]
Formation Energy Fits By Size:
[list([-2.9458832367967576, -5.030479965910714])
list([-3.8804028886255053]) list([-7.2159442786914685])
list([-6.6162597967545125]) list([-6.225776255540269])]
Relaxation Volume Fits By Size:
[list([401.46834468417075, 657.7646185209912]) list([516.3653419047289])
list([926.4623249628188]) list([852.7325257879276])
list([804.7234911338464])]
[Final Results]
[
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt"
"instance-id" 1
"unrelaxed-formation-potential-energy" {
"source-value" 0.30952190333257196
"source-unit" "eV"
"source-std-uncert-value" 4.740594400232125e-05
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"hcp"
]
}
"host-a" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.79399758468
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"host-space-group" {
"source-value" "P63/mmc"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"host-wyckoff-species" {
"source-value" [
"Cd"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 0.3095219033305356
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"hcp"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.79399758468
"source-unit" "angstrom"
}
"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"reservoir-space-group" {
"source-value" "P63/mmc"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Cd"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt"
"instance-id" 2
"relaxed-formation-potential-energy" {
"source-value" -5.030479965910714
"source-unit" "eV"
"source-std-uncert-value" 2.185464313294907
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"hcp"
]
}
"host-a" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.79399758468
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"host-space-group" {
"source-value" "P63/mmc"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"host-wyckoff-species" {
"source-value" [
"Cd"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 0.3095219033305356
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"hcp"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.79399758468
"source-unit" "angstrom"
}
"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"reservoir-space-group" {
"source-value" "P63/mmc"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Cd"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 657.7646185209912
"source-unit" "angstrom^3"
"source-std-uncert-value" 268.69770656836613
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"hcp"
]
}
"host-a" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.7872526570400002
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.79399758468
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 120.00000000000001
"source-unit" "degree"
}
"host-space-group" {
"source-value" "P63/mmc"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2d"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.6666666666666666
0.3333333333333333
0.25
]
]
}
"host-wyckoff-species" {
"source-value" [
"Cd"
]
}
}
]