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: Zr hcp EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.199965691438412, 5.225522092290981]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[15.99982846 0. 0. ]
[-7.99991423 13.8562579 0. ]
[ 0. 0. 26.12761046]]
Unrelaxed Cell Vector:
[15.99982845719206, -7.99991422859603, 13.856257900121506, 0.0, 0.0, 26.127610461454903]
Unrelaxed Cell Energy:
-1590.0030415765323
Energy of Unrelaxed Cell With Vacancy:
-1590.0030415765323
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:09:10 -1581.729638 0.242950
FIRE: 1 15:09:10 -1581.736692 0.228860
FIRE: 2 15:09:10 -1581.749185 0.201844
FIRE: 3 15:09:10 -1581.764329 0.163746
FIRE: 4 15:09:10 -1581.778933 0.117592
FIRE: 5 15:09:10 -1581.790242 0.068198
FIRE: 6 15:09:10 -1581.796810 0.041513
FIRE: 7 15:09:10 -1581.798955 0.041535
FIRE: 8 15:09:10 -1581.799141 0.040736
FIRE: 9 15:09:10 -1581.799499 0.039485
FIRE: 10 15:09:10 -1581.800000 0.037637
FIRE: 11 15:09:10 -1581.800605 0.035224
FIRE: 12 15:09:10 -1581.801268 0.032287
FIRE: 13 15:09:10 -1581.801940 0.028878
FIRE: 14 15:09:10 -1581.802573 0.025056
FIRE: 15 15:09:10 -1581.803179 0.020439
FIRE: 16 15:09:10 -1581.803694 0.015002
FIRE: 17 15:09:10 -1581.804036 0.010480
FIRE: 18 15:09:11 -1581.804196 0.017203
FIRE: 19 15:09:11 -1581.804222 0.022119
FIRE: 20 15:09:11 -1581.804239 0.021822
FIRE: 21 15:09:11 -1581.804272 0.021233
FIRE: 22 15:09:11 -1581.804320 0.020362
FIRE: 23 15:09:11 -1581.804379 0.019223
FIRE: 24 15:09:11 -1581.804451 0.017837
FIRE: 25 15:09:11 -1581.804524 0.016230
FIRE: 26 15:09:11 -1581.804600 0.014517
FIRE: 27 15:09:11 -1581.804682 0.012437
FIRE: 28 15:09:11 -1581.804765 0.009959
FIRE: 29 15:09:11 -1581.804843 0.007087
FIRE: 30 15:09:11 -1581.804909 0.004201
FIRE: 31 15:09:11 -1581.804958 0.004003
FIRE: 32 15:09:11 -1581.804993 0.005021
FIRE: 33 15:09:11 -1581.805021 0.006720
FIRE: 34 15:09:11 -1581.805056 0.008179
FIRE: 35 15:09:11 -1581.805108 0.008596
FIRE: 36 15:09:11 -1581.805174 0.007794
FIRE: 37 15:09:11 -1581.805238 0.005843
FIRE: 38 15:09:11 -1581.805271 0.003490
FIRE: 39 15:09:11 -1581.805254 0.003614
FIRE: 40 15:09:11 -1581.805257 0.003469
FIRE: 41 15:09:11 -1581.805262 0.003186
FIRE: 42 15:09:11 -1581.805269 0.002778
FIRE: 43 15:09:11 -1581.805275 0.002447
FIRE: 44 15:09:11 -1581.805282 0.002067
FIRE: 45 15:09:11 -1581.805287 0.001634
FIRE: 46 15:09:11 -1581.805290 0.001315
FIRE: 47 15:09:11 -1581.805291 0.001649
FIRE: 48 15:09:11 -1581.805291 0.001915
FIRE: 49 15:09:11 -1581.805291 0.001886
FIRE: 50 15:09:11 -1581.805292 0.001829
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.779178
Iterations: 223
Function evaluations: 462
Current VFE: 1.7791781034486576
Energy of Supercell: -1590.0030415765323
Unrelaxed Cell Volume: 5792.432438086648
Current Relaxed Cell Volume: 5788.041902761138
Current Relaxation Volume: 4.390535325510427
Current Cell:
[[ 1.60318592e+01 0.00000000e+00 0.00000000e+00]
[-8.01592992e+00 1.38839962e+01 0.00000000e+00]
[-1.10039056e-06 1.04050002e-04 2.60035887e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:09:24 -1581.863851 0.013836
FIRE: 1 15:09:24 -1581.863872 0.012842
FIRE: 2 15:09:24 -1581.863907 0.011005
FIRE: 3 15:09:24 -1581.863949 0.008660
FIRE: 4 15:09:24 -1581.863988 0.006427
FIRE: 5 15:09:24 -1581.864018 0.005263
FIRE: 6 15:09:24 -1581.864039 0.005503
FIRE: 7 15:09:24 -1581.864052 0.006044
FIRE: 8 15:09:24 -1581.864061 0.005956
FIRE: 9 15:09:24 -1581.864067 0.004907
FIRE: 10 15:09:24 -1581.864068 0.004761
FIRE: 11 15:09:24 -1581.864070 0.004475
FIRE: 12 15:09:24 -1581.864072 0.004058
FIRE: 13 15:09:24 -1581.864075 0.003526
FIRE: 14 15:09:24 -1581.864078 0.003119
FIRE: 15 15:09:24 -1581.864081 0.002909
FIRE: 16 15:09:24 -1581.864084 0.002646
FIRE: 17 15:09:24 -1581.864086 0.002289
FIRE: 18 15:09:24 -1581.864087 0.001807
FIRE: 19 15:09:24 -1581.864088 0.001186
FIRE: 20 15:09:24 -1581.864089 0.001453
FIRE: 21 15:09:24 -1581.864089 0.001427
FIRE: 22 15:09:24 -1581.864089 0.001374
FIRE: 23 15:09:24 -1581.864089 0.001298
FIRE: 24 15:09:24 -1581.864089 0.001199
FIRE: 25 15:09:24 -1581.864089 0.001082
FIRE: 26 15:09:24 -1581.864090 0.000950
Relaxation Completed. Steps: 26
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.778939
Iterations: 184
Function evaluations: 410
Current VFE: 1.7789388673556914
Energy of Supercell: -1590.0030415765323
Unrelaxed Cell Volume: 5792.432438086648
Current Relaxed Cell Volume: 5788.04742434506
Current Relaxation Volume: 4.385013741588409
Current Cell:
[[ 1.60320060e+01 0.00000000e+00 0.00000000e+00]
[-8.01600294e+00 1.38841239e+01 0.00000000e+00]
[-1.11785710e-06 1.05210125e-04 2.60031362e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:09:35 -1581.864091 0.001006
FIRE: 1 15:09:35 -1581.864091 0.000925
Relaxation Completed. Steps: 1
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.778939
Iterations: 185
Function evaluations: 405
Current VFE: 1.7789386913050294
Energy of Supercell: -1590.0030415765323
Unrelaxed Cell Volume: 5792.432438086648
Current Relaxed Cell Volume: 5788.047288052794
Current Relaxation Volume: 4.385150033854188
Current Cell:
[[ 1.60320058e+01 0.00000000e+00 0.00000000e+00]
[-8.01600323e+00 1.38841246e+01 0.00000000e+00]
[-1.45538185e-06 1.67349023e-06 2.60031347e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:09:46 -1581.864091 0.000931
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.778939
Iterations: 146
Function evaluations: 325
Step Time Energy fmax
FIRE: 0 15:09:54 -1581.864091 0.000931
FIRE: 1 15:09:54 -1581.864091 0.000859
FIRE: 2 15:09:54 -1581.864091 0.000728
FIRE: 3 15:09:54 -1581.864091 0.000570
FIRE: 4 15:09:54 -1581.864092 0.000444
FIRE: 5 15:09:54 -1581.864092 0.000425
FIRE: 6 15:09:54 -1581.864092 0.000494
FIRE: 7 15:09:54 -1581.864093 0.000558
FIRE: 8 15:09:54 -1581.864093 0.000556
FIRE: 9 15:09:54 -1581.864093 0.000455
FIRE: 10 15:09:54 -1581.864093 0.000402
FIRE: 11 15:09:54 -1581.864094 0.000323
FIRE: 12 15:09:54 -1581.864094 0.000241
FIRE: 13 15:09:54 -1581.864094 0.000225
FIRE: 14 15:09:54 -1581.864094 0.000193
FIRE: 15 15:09:54 -1581.864094 0.000149
FIRE: 16 15:09:54 -1581.864094 0.000096
FIRE: 17 15:09:54 -1581.864094 0.000041
FIRE: 18 15:09:54 -1581.864094 0.000037
FIRE: 19 15:09:54 -1581.864094 0.000073
FIRE: 20 15:09:54 -1581.864094 0.000071
Optimization terminated successfully.
Current function value: 1.778936
Iterations: 215
Function evaluations: 479
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 1.7789356680507353
Vacancy Formation Energy (unrelaxed): 1.9133916818241232
Unrelaxed Cell Volume: 5792.432438086648
Relaxed Cell Volume: 5788.047288052794
Relaxation Volume: 4.385150033854188
Relaxed Cell Vector:
[16.032017661589343, -8.016008670958094, 13.884135515915613, -1.5134512645389504e-06, 1.6760172340488005e-06, 26.00309638552198]
Unrelaxed Cell Vector:
[15.99982845719206, -7.99991422859603, 13.856257900121506, 0.0, 0.0, 26.127610461454903]
Relaxed Cell:
[[ 1.60320177e+01 0.00000000e+00 0.00000000e+00]
[-8.01600867e+00 1.38841355e+01 0.00000000e+00]
[-1.51345126e-06 1.67601723e-06 2.60030964e+01]]
Unrelaxed Cell:
[[15.99982846 0. 0. ]
[-7.99991423 13.8562579 0. ]
[ 0. 0. 26.12761046]]
Supercell Size:
6
Unrelaxed Cell:
[[19.19979415 0. 0. ]
[-9.59989707 16.62750948 0. ]
[ 0. 0. 31.35313255]]
Unrelaxed Cell Vector:
[19.199794148630474, -9.599897074315237, 16.627509480145804, 0.0, 0.0, 31.353132553745887]
Unrelaxed Cell Energy:
-2747.52525584449
Energy of Unrelaxed Cell With Vacancy:
-2747.52525584449
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:10:06 -2739.251852 0.242950
FIRE: 1 15:10:06 -2739.258907 0.228869
FIRE: 2 15:10:06 -2739.271403 0.201867
FIRE: 3 15:10:07 -2739.286554 0.163791
FIRE: 4 15:10:07 -2739.301173 0.117670
FIRE: 5 15:10:07 -2739.312521 0.068336
FIRE: 6 15:10:07 -2739.319188 0.046638
FIRE: 7 15:10:07 -2739.321553 0.044144
FIRE: 8 15:10:07 -2739.321754 0.043420
FIRE: 9 15:10:07 -2739.322142 0.041987
FIRE: 10 15:10:07 -2739.322688 0.039873
FIRE: 11 15:10:07 -2739.323352 0.037121
FIRE: 12 15:10:07 -2739.324088 0.033788
FIRE: 13 15:10:07 -2739.324845 0.030519
FIRE: 14 15:10:07 -2739.325575 0.026940
FIRE: 15 15:10:07 -2739.326298 0.022652
FIRE: 16 15:10:07 -2739.326955 0.017659
FIRE: 17 15:10:07 -2739.327462 0.012429
FIRE: 18 15:10:07 -2739.327799 0.019557
FIRE: 19 15:10:07 -2739.327992 0.024978
FIRE: 20 15:10:07 -2739.328129 0.027508
FIRE: 21 15:10:07 -2739.328284 0.026380
FIRE: 22 15:10:07 -2739.328491 0.021167
FIRE: 23 15:10:07 -2739.328678 0.012120
FIRE: 24 15:10:07 -2739.328721 0.009162
FIRE: 25 15:10:07 -2739.328743 0.008914
FIRE: 26 15:10:07 -2739.328786 0.008427
FIRE: 27 15:10:07 -2739.328845 0.007719
FIRE: 28 15:10:07 -2739.328916 0.006832
FIRE: 29 15:10:07 -2739.328993 0.006302
FIRE: 30 15:10:07 -2739.329070 0.005674
FIRE: 31 15:10:07 -2739.329141 0.004953
FIRE: 32 15:10:07 -2739.329210 0.004183
FIRE: 33 15:10:07 -2739.329270 0.003806
FIRE: 34 15:10:07 -2739.329312 0.004121
FIRE: 35 15:10:07 -2739.329342 0.004027
FIRE: 36 15:10:07 -2739.329356 0.003477
FIRE: 37 15:10:07 -2739.329357 0.003417
FIRE: 38 15:10:07 -2739.329360 0.003298
FIRE: 39 15:10:07 -2739.329364 0.003123
FIRE: 40 15:10:07 -2739.329368 0.002894
FIRE: 41 15:10:07 -2739.329373 0.002616
FIRE: 42 15:10:08 -2739.329379 0.002295
FIRE: 43 15:10:08 -2739.329384 0.001937
FIRE: 44 15:10:08 -2739.329389 0.001508
FIRE: 45 15:10:08 -2739.329394 0.001010
FIRE: 46 15:10:08 -2739.329397 0.000659
Relaxation Completed. Steps: 46
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.736435
Iterations: 236
Function evaluations: 477
Current VFE: 1.7364348920309567
Energy of Supercell: -2747.52525584449
Unrelaxed Cell Volume: 10009.323253013717
Current Relaxed Cell Volume: 10006.99745055328
Current Relaxation Volume: 2.3258024604383536
Current Cell:
[[ 1.92418488e+01 0.00000000e+00 0.00000000e+00]
[-9.62092504e+00 1.66639296e+01 0.00000000e+00]
[ 1.01637467e-04 -1.99450292e-05 3.12089797e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:10:21 -2739.428809 0.014285
FIRE: 1 15:10:21 -2739.428829 0.013265
FIRE: 2 15:10:21 -2739.428865 0.011375
FIRE: 3 15:10:21 -2739.428908 0.008950
FIRE: 4 15:10:21 -2739.428949 0.006603
FIRE: 5 15:10:21 -2739.428983 0.005315
FIRE: 6 15:10:21 -2739.429007 0.005518
FIRE: 7 15:10:21 -2739.429024 0.006104
FIRE: 8 15:10:21 -2739.429038 0.006056
FIRE: 9 15:10:21 -2739.429049 0.004957
FIRE: 10 15:10:21 -2739.429054 0.005291
FIRE: 11 15:10:21 -2739.429055 0.005170
FIRE: 12 15:10:21 -2739.429057 0.004931
FIRE: 13 15:10:21 -2739.429060 0.004581
FIRE: 14 15:10:21 -2739.429063 0.004130
FIRE: 15 15:10:21 -2739.429066 0.003594
FIRE: 16 15:10:21 -2739.429069 0.002989
FIRE: 17 15:10:21 -2739.429072 0.002336
FIRE: 18 15:10:21 -2739.429075 0.001589
FIRE: 19 15:10:21 -2739.429078 0.000990
Relaxation Completed. Steps: 19
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.736165
Iterations: 165
Function evaluations: 382
Current VFE: 1.7361654576197907
Energy of Supercell: -2747.52525584449
Unrelaxed Cell Volume: 10009.323253013717
Current Relaxed Cell Volume: 10007.001383727782
Current Relaxation Volume: 2.3218692859354633
Current Cell:
[[ 1.92419628e+01 0.00000000e+00 0.00000000e+00]
[-9.62098184e+00 1.66640283e+01 0.00000000e+00]
[ 1.01869881e-04 -2.03997748e-05 3.12086222e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:10:32 -2739.429078 0.000990
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.736165
Iterations: 217
Function evaluations: 447
Step Time Energy fmax
FIRE: 0 15:10:45 -2739.429078 0.000990
FIRE: 1 15:10:45 -2739.429078 0.000952
FIRE: 2 15:10:45 -2739.429079 0.000879
FIRE: 3 15:10:45 -2739.429079 0.000779
FIRE: 4 15:10:45 -2739.429080 0.000729
FIRE: 5 15:10:45 -2739.429081 0.000688
FIRE: 6 15:10:45 -2739.429082 0.000625
FIRE: 7 15:10:45 -2739.429082 0.000537
FIRE: 8 15:10:45 -2739.429083 0.000413
FIRE: 9 15:10:45 -2739.429084 0.000270
FIRE: 10 15:10:45 -2739.429084 0.000281
FIRE: 11 15:10:45 -2739.429085 0.000286
FIRE: 12 15:10:45 -2739.429085 0.000275
FIRE: 13 15:10:45 -2739.429085 0.000222
FIRE: 14 15:10:45 -2739.429085 0.000212
FIRE: 15 15:10:45 -2739.429085 0.000192
FIRE: 16 15:10:45 -2739.429086 0.000164
FIRE: 17 15:10:45 -2739.429086 0.000131
FIRE: 18 15:10:45 -2739.429086 0.000099
FIRE: 19 15:10:45 -2739.429086 0.000070
FIRE: 20 15:10:45 -2739.429086 0.000068
Optimization terminated successfully.
Current function value: 1.736158
Iterations: 259
Function evaluations: 546
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 1.7361580589604273
Vacancy Formation Energy (unrelaxed): 1.9133916818254875
Unrelaxed Cell Volume: 10009.323253013717
Relaxed Cell Volume: 10007.001383727782
Relaxation Volume: 2.3218692859354633
Relaxed Cell Vector:
[19.241963033272427, -9.62098148105234, 16.664029998591616, -1.8529945882392636e-07, -1.9853780757932333e-05, 31.208614904337512]
Unrelaxed Cell Vector:
[19.199794148630474, -9.599897074315237, 16.627509480145804, 0.0, 0.0, 31.353132553745887]
Relaxed Cell:
[[ 1.92419630e+01 0.00000000e+00 0.00000000e+00]
[-9.62098148e+00 1.66640300e+01 0.00000000e+00]
[-1.85299459e-07 -1.98537808e-05 3.12086149e+01]]
Unrelaxed Cell:
[[19.19979415 0. 0. ]
[-9.59989707 16.62750948 0. ]
[ 0. 0. 31.35313255]]
Supercell Size:
7
Unrelaxed Cell:
[[ 22.39975984 0. 0. ]
[-11.19987992 19.39876106 0. ]
[ 0. 0. 36.57865465]]
Unrelaxed Cell Vector:
[22.399759840068885, -11.199879920034443, 19.398761060170106, 0.0, 0.0, 36.57865464603687]
Unrelaxed Cell Energy:
-4362.968346086285
Energy of Unrelaxed Cell With Vacancy:
-4362.968346086285
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:11:01 -4354.694942 0.242950
FIRE: 1 15:11:01 -4354.701997 0.228869
FIRE: 2 15:11:01 -4354.714494 0.201868
FIRE: 3 15:11:01 -4354.729644 0.163792
FIRE: 4 15:11:01 -4354.744265 0.117674
FIRE: 5 15:11:01 -4354.755616 0.068344
FIRE: 6 15:11:01 -4354.762293 0.046899
FIRE: 7 15:11:01 -4354.764684 0.044685
FIRE: 8 15:11:01 -4354.764888 0.043987
FIRE: 9 15:11:01 -4354.765281 0.042605
FIRE: 10 15:11:01 -4354.765835 0.040568
FIRE: 11 15:11:01 -4354.766512 0.037918
FIRE: 12 15:11:01 -4354.767264 0.034713
FIRE: 13 15:11:01 -4354.768041 0.031024
FIRE: 14 15:11:01 -4354.768796 0.027186
FIRE: 15 15:11:01 -4354.769555 0.022956
FIRE: 16 15:11:01 -4354.770262 0.018056
FIRE: 17 15:11:01 -4354.770839 0.012632
FIRE: 18 15:11:01 -4354.771268 0.019790
FIRE: 19 15:11:01 -4354.771577 0.025426
FIRE: 20 15:11:01 -4354.771846 0.028241
FIRE: 21 15:11:01 -4354.772141 0.027384
FIRE: 22 15:11:01 -4354.772479 0.022343
FIRE: 23 15:11:01 -4354.772758 0.013177
FIRE: 24 15:11:01 -4354.772826 0.008284
FIRE: 25 15:11:01 -4354.772845 0.008087
FIRE: 26 15:11:01 -4354.772880 0.007701
FIRE: 27 15:11:02 -4354.772929 0.007138
FIRE: 28 15:11:02 -4354.772987 0.006417
FIRE: 29 15:11:02 -4354.773050 0.005565
FIRE: 30 15:11:02 -4354.773113 0.004615
FIRE: 31 15:11:02 -4354.773171 0.004202
FIRE: 32 15:11:02 -4354.773228 0.003714
FIRE: 33 15:11:02 -4354.773271 0.003051
FIRE: 34 15:11:02 -4354.773312 0.003042
FIRE: 35 15:11:02 -4354.773342 0.003085
FIRE: 36 15:11:02 -4354.773358 0.002874
FIRE: 37 15:11:02 -4354.773367 0.002564
FIRE: 38 15:11:02 -4354.773369 0.002504
FIRE: 39 15:11:02 -4354.773372 0.002386
FIRE: 40 15:11:02 -4354.773376 0.002213
FIRE: 41 15:11:02 -4354.773381 0.002001
FIRE: 42 15:11:02 -4354.773387 0.001799
FIRE: 43 15:11:02 -4354.773393 0.001569
FIRE: 44 15:11:02 -4354.773399 0.001316
FIRE: 45 15:11:02 -4354.773405 0.001019
FIRE: 46 15:11:02 -4354.773411 0.000737
Relaxation Completed. Steps: 46
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.677325
Iterations: 218
Function evaluations: 453
Current VFE: 1.6773249376947206
Energy of Supercell: -4362.968346086285
Unrelaxed Cell Volume: 15894.434610109749
Current Relaxed Cell Volume: 15895.001420318928
Current Relaxation Volume: -0.566810209178584
Current Cell:
[[ 2.24510028e+01 0.00000000e+00 0.00000000e+00]
[-1.12255021e+01 1.94431392e+01 0.00000000e+00]
[-5.84680790e-05 1.29796998e-04 3.64131659e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:11:16 -4354.931009 0.014045
FIRE: 1 15:11:16 -4354.931030 0.013039
FIRE: 2 15:11:16 -4354.931066 0.011180
FIRE: 3 15:11:16 -4354.931109 0.008800
FIRE: 4 15:11:16 -4354.931152 0.006510
FIRE: 5 15:11:16 -4354.931187 0.005277
FIRE: 6 15:11:16 -4354.931213 0.005492
FIRE: 7 15:11:16 -4354.931231 0.006055
FIRE: 8 15:11:16 -4354.931247 0.005973
FIRE: 9 15:11:16 -4354.931260 0.004833
FIRE: 10 15:11:16 -4354.931268 0.005232
FIRE: 11 15:11:16 -4354.931269 0.005597
FIRE: 12 15:11:16 -4354.931271 0.005393
FIRE: 13 15:11:16 -4354.931273 0.004995
FIRE: 14 15:11:17 -4354.931277 0.004422
FIRE: 15 15:11:17 -4354.931281 0.003704
FIRE: 16 15:11:17 -4354.931286 0.002880
FIRE: 17 15:11:17 -4354.931290 0.001998
FIRE: 18 15:11:17 -4354.931293 0.001415
FIRE: 19 15:11:17 -4354.931297 0.001223
FIRE: 20 15:11:17 -4354.931299 0.000982
Relaxation Completed. Steps: 20
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.677034
Iterations: 193
Function evaluations: 416
Current VFE: 1.6770341298633866
Energy of Supercell: -4362.968346086285
Unrelaxed Cell Volume: 15894.434610109749
Current Relaxed Cell Volume: 15895.00422121441
Current Relaxation Volume: -0.5696111046618171
Current Cell:
[[ 2.24510898e+01 0.00000000e+00 0.00000000e+00]
[-1.12255458e+01 1.94432143e+01 0.00000000e+00]
[-5.91163813e-05 1.31634085e-04 3.64128907e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 15:11:30 -4354.931300 0.000961
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.677034
Iterations: 285
Function evaluations: 548
Step Time Energy fmax
FIRE: 0 15:11:47 -4354.931300 0.000964
FIRE: 1 15:11:47 -4354.931300 0.000863
FIRE: 2 15:11:47 -4354.931301 0.000702
FIRE: 3 15:11:47 -4354.931301 0.000623
FIRE: 4 15:11:47 -4354.931302 0.000535
FIRE: 5 15:11:47 -4354.931303 0.000461
FIRE: 6 15:11:47 -4354.931304 0.000643
FIRE: 7 15:11:47 -4354.931304 0.000726
FIRE: 8 15:11:47 -4354.931305 0.000688
FIRE: 9 15:11:47 -4354.931306 0.000507
FIRE: 10 15:11:47 -4354.931307 0.000208
FIRE: 11 15:11:47 -4354.931308 0.000441
FIRE: 12 15:11:47 -4354.931308 0.000529
FIRE: 13 15:11:47 -4354.931309 0.000362
FIRE: 14 15:11:47 -4354.931309 0.000283
FIRE: 15 15:11:47 -4354.931309 0.000394
FIRE: 16 15:11:47 -4354.931309 0.000343
FIRE: 17 15:11:47 -4354.931309 0.000250
FIRE: 18 15:11:47 -4354.931309 0.000130
FIRE: 19 15:11:47 -4354.931309 0.000076
FIRE: 20 15:11:47 -4354.931309 0.000139
Optimization terminated successfully.
Current function value: 1.677024
Iterations: 291
Function evaluations: 622
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 1.6770244324843588
Vacancy Formation Energy (unrelaxed): 1.913391681817302
Unrelaxed Cell Volume: 15894.434610109749
Relaxed Cell Volume: 15895.00422121441
Relaxation Volume: -0.5696111046618171
Relaxed Cell Vector:
[22.45108748153463, -11.225542291703347, 19.44321291369646, -2.450716510098306e-06, -4.137820884820828e-06, 36.41289712785145]
Unrelaxed Cell Vector:
[22.399759840068885, -11.199879920034443, 19.398761060170106, 0.0, 0.0, 36.57865464603687]
Relaxed Cell:
[[ 2.24510875e+01 0.00000000e+00 0.00000000e+00]
[-1.12255423e+01 1.94432129e+01 0.00000000e+00]
[-2.45071651e-06 -4.13782088e-06 3.64128971e+01]]
Unrelaxed Cell:
[[ 22.39975984 0. 0. ]
[-11.19987992 19.39876106 0. ]
[ 0. 0. 36.57865465]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[1.9133916818241232, 1.9133916818254875, 1.913391681817302]
Formation Energy By Size:
[1.7789356680507353, 1.7361580589604273, 1.6770244324843588]
Relaxation Volume By Size:
[4.385150033854188, 2.3218692859354633, -0.5696111046618171]
[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: [1.91339168 1.91339168]
Fitting Results: (array([ 1.91339168e+00, -4.04731874e-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: [1.77893567 1.73615806]
Fitting Results: (array([ 1.67739761, 12.69225764]), 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: [4.38515003 2.32186929]
Fitting Results: (array([-5.12307566e-01, 6.12182200e+02]), 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: [1.91339168 1.91339168]
Fitting Results: (array([1.91339168e+00, 4.77500427e-09]), 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: [1.73615806 1.67702443]
Fitting Results: (array([ 1.57645071, 34.49678833]), 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: [ 2.32186929 -0.5696111 ]
Fitting Results: (array([ -5.48740452, 1686.80314314]), 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: [1.91339168 1.91339168 1.91339168]
Fitting Results: (array([1.91339168e+00, 1.09881215e-09]), array([2.23055746e-23]), 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: [1.77893567 1.73615806 1.67702443]
Fitting Results: (array([ 1.63214336, 19.02132778]), array([0.00039525]), 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: [ 4.38515003 2.32186929 -0.5696111 ]
Fitting Results: (array([ -2.74263145, 924.10596548]), array([0.96003561]), 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: [1.91339168 1.91339168 1.91339168]
Fitting Results: (array([ 1.91339168e+00, 3.25561899e-08, -1.34103238e-07]), 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: [1.77893567 1.73615806 1.67702443]
Fitting Results: (array([ 1.47061928, 151.44051719, -564.5048414 ]), 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: [ 4.38515003 2.32186929 -0.5696111 ]
Fitting Results: (array([-1.07032320e+01, 7.45029248e+03, -2.78212237e+04]), 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: [1.91339168 1.91339168 1.91339168]
Fitting Results: (array([ 1.91339168e+00, 1.74481036e-08, -3.14372373e-07]), 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: [1.77893567 1.73615806 1.67702443]
Fitting Results: (array([ 1.49965909, 87.84333613, -1323.34408264]), 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: [ 4.38515003 2.32186929 -0.5696111 ]
Fitting Results: (array([-9.27202546e+00, 4.31595019e+03, -6.52200814e+04]), 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: [1.91339168 1.91339168 1.91339168]
Fitting Results: (array([ 1.91339168e+00, 1.24616706e-08, -1.01874614e-06]), 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: [1.77893567 1.73615806 1.67702443]
Fitting Results: (array([ 1.51856831e+00, 6.68530486e+01, -4.28839107e+03]), 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: [ 4.38515003 2.32186929 -0.5696111 ]
Fitting Results: (array([-8.34009774e+00, 3.28145865e+03, -2.11350335e+05]), 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:
[[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]]
Unrelaxed Formation Energy Fits By Size:
[[1.9133916818273617, 1.9133916818033812], [1.9133916818166112], [1.9133916817782386], [1.913391681785138], [1.9133916817896308]]
Formation Energy Fits By Size:
[[1.6773976069133014, 1.576450705564432], [1.6321433561586078], [1.4706192767309396], [1.4996590854349803], [1.5185683080020072]]
Relaxation Volume Fits By Size:
[[-0.5123075656012452, -5.487404524890261], [-2.7426314518836503], [-10.703231982209381], [-9.27202545629035], [-8.340097735491746]]
[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" 1.9133916818033812
"source-unit" "eV"
"source-std-uncert-value" 9.69737902781693e-06
}
"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" 3.199965691438412
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1999656914384116
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.225522092290981
"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" [
"Zr"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 6.3600121663050935
"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" 3.199965691438412
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.1999656914384116
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.225522092290981
"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" [
"Zr"
]
}
}
{
"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" 1.576450705564432
"source-unit" "eV"
"source-std-uncert-value" 0.10583142927777976
}
"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" 3.199965691438412
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1999656914384116
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.225522092290981
"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" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
[
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0.3333333333333333
0.25
]
]
}
"host-wyckoff-species" {
"source-value" [
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]
}
"reservoir-cohesive-potential-energy" {
"source-value" 6.3600121663050935
"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" 3.199965691438412
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.1999656914384116
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.225522092290981
"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" [
"Zr"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" -5.487404524890261
"source-unit" "angstrom^3"
"source-std-uncert-value" 5.21582745737806
}
"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" 3.199965691438412
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.1999656914384116
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.225522092290981
"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" [
"Zr"
]
}
}
]