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: Co hcp LennardJones612_UniversalShifted__MO_959249795837_002 [2.43883928886, 4.19473622761]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[12.19419644 0. 0. ]
[-6.09709822 10.5604839 0. ]
[ 0. 0. 20.97368114]]
Unrelaxed Cell Vector:
[12.194196444300001, -6.0970982221500005, 10.560483899501673, 0.0, 0.0, 20.97368113805]
Unrelaxed Cell Energy:
-2619.39405183
Energy of Unrelaxed Cell With Vacancy:
-2619.39405183
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:00:38 -2598.438899 1.6605
FIRE: 1 23:00:38 -2598.547764 0.4405
FIRE: 2 23:00:38 -2598.538767 0.9423
FIRE: 3 23:00:38 -2598.558665 0.6973
FIRE: 4 23:00:38 -2598.578848 0.2745
FIRE: 5 23:00:38 -2598.581306 0.2299
FIRE: 6 23:00:38 -2598.581997 0.2109
FIRE: 7 23:00:38 -2598.583188 0.1811
FIRE: 8 23:00:38 -2598.584558 0.1391
FIRE: 9 23:00:38 -2598.585765 0.1141
FIRE: 10 23:00:38 -2598.586564 0.0988
FIRE: 11 23:00:38 -2598.586927 0.0824
FIRE: 12 23:00:38 -2598.587059 0.0963
FIRE: 13 23:00:38 -2598.587098 0.0943
FIRE: 14 23:00:38 -2598.587173 0.0902
FIRE: 15 23:00:38 -2598.587280 0.0842
FIRE: 16 23:00:38 -2598.587413 0.0765
FIRE: 17 23:00:38 -2598.587566 0.0671
FIRE: 18 23:00:38 -2598.587730 0.0666
FIRE: 19 23:00:38 -2598.587897 0.0665
FIRE: 20 23:00:38 -2598.588080 0.0662
FIRE: 21 23:00:38 -2598.588271 0.0657
FIRE: 22 23:00:38 -2598.588465 0.0648
FIRE: 23 23:00:38 -2598.588660 0.0632
FIRE: 24 23:00:38 -2598.588864 0.0609
FIRE: 25 23:00:38 -2598.589096 0.0574
FIRE: 26 23:00:38 -2598.589377 0.0527
FIRE: 27 23:00:38 -2598.589719 0.0480
FIRE: 28 23:00:38 -2598.590109 0.0386
FIRE: 29 23:00:38 -2598.590498 0.0291
FIRE: 30 23:00:38 -2598.590821 0.0183
FIRE: 31 23:00:38 -2598.591056 0.0313
FIRE: 32 23:00:38 -2598.591228 0.0291
FIRE: 33 23:00:38 -2598.591330 0.0218
FIRE: 34 23:00:38 -2598.591287 0.0181
FIRE: 35 23:00:38 -2598.591293 0.0164
FIRE: 36 23:00:38 -2598.591303 0.0145
FIRE: 37 23:00:38 -2598.591315 0.0142
FIRE: 38 23:00:38 -2598.591326 0.0137
FIRE: 39 23:00:38 -2598.591335 0.0130
FIRE: 40 23:00:38 -2598.591343 0.0122
FIRE: 41 23:00:38 -2598.591351 0.0112
FIRE: 42 23:00:38 -2598.591362 0.0103
FIRE: 43 23:00:38 -2598.591376 0.0082
FIRE: 44 23:00:38 -2598.591390 0.0062
FIRE: 45 23:00:38 -2598.591401 0.0040
FIRE: 46 23:00:38 -2598.591407 0.0073
FIRE: 47 23:00:38 -2598.591411 0.0073
FIRE: 48 23:00:38 -2598.591413 0.0028
FIRE: 49 23:00:38 -2598.591413 0.0027
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -29.664478
Iterations: 228
Function evaluations: 459
Current VFE: -29.6644778419
Energy of Supercell: -2619.39405183
Unrelaxed Cell Volume: 2700.91966561
Current Relaxed Cell Volume: 2602.33534422
Current Relaxation Volume: 98.5843213844
Current Cell:
[[ 1.22533209e+01 0.00000000e+00 0.00000000e+00]
[-6.12666023e+00 1.06116874e+01 0.00000000e+00]
[ 1.08186418e-04 6.94221442e-05 2.00135904e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:00:48 -2638.580953 1.4380
FIRE: 1 23:00:48 -2638.665813 0.4469
FIRE: 2 23:00:48 -2638.679476 0.7649
FIRE: 3 23:00:48 -2638.691584 0.5339
FIRE: 4 23:00:48 -2638.704230 0.2398
FIRE: 5 23:00:48 -2638.707524 0.2352
FIRE: 6 23:00:48 -2638.708033 0.2148
FIRE: 7 23:00:48 -2638.708910 0.1766
FIRE: 8 23:00:48 -2638.709926 0.1257
FIRE: 9 23:00:49 -2638.710848 0.0739
FIRE: 10 23:00:49 -2638.711528 0.0612
FIRE: 11 23:00:49 -2638.711979 0.0847
FIRE: 12 23:00:49 -2638.712339 0.1127
FIRE: 13 23:00:49 -2638.712803 0.1228
FIRE: 14 23:00:49 -2638.713458 0.1076
FIRE: 15 23:00:49 -2638.714229 0.0649
FIRE: 16 23:00:49 -2638.714847 0.0491
FIRE: 17 23:00:49 -2638.715037 0.0630
FIRE: 18 23:00:49 -2638.715058 0.0593
FIRE: 19 23:00:49 -2638.715094 0.0521
FIRE: 20 23:00:49 -2638.715137 0.0419
FIRE: 21 23:00:49 -2638.715179 0.0297
FIRE: 22 23:00:49 -2638.715209 0.0170
FIRE: 23 23:00:49 -2638.715224 0.0101
FIRE: 24 23:00:49 -2638.715226 0.0160
FIRE: 25 23:00:49 -2638.715226 0.0158
FIRE: 26 23:00:49 -2638.715227 0.0153
FIRE: 27 23:00:49 -2638.715229 0.0146
FIRE: 28 23:00:49 -2638.715231 0.0137
FIRE: 29 23:00:49 -2638.715233 0.0125
FIRE: 30 23:00:49 -2638.715236 0.0113
FIRE: 31 23:00:49 -2638.715238 0.0099
FIRE: 32 23:00:49 -2638.715241 0.0083
FIRE: 33 23:00:49 -2638.715244 0.0067
FIRE: 34 23:00:49 -2638.715247 0.0054
FIRE: 35 23:00:49 -2638.715249 0.0049
FIRE: 36 23:00:49 -2638.715252 0.0056
FIRE: 37 23:00:49 -2638.715254 0.0068
FIRE: 38 23:00:49 -2638.715256 0.0077
FIRE: 39 23:00:49 -2638.715259 0.0078
FIRE: 40 23:00:49 -2638.715262 0.0068
FIRE: 41 23:00:49 -2638.715266 0.0044
FIRE: 42 23:00:49 -2638.715269 0.0022
FIRE: 43 23:00:49 -2638.715270 0.0033
FIRE: 44 23:00:49 -2638.715271 0.0063
FIRE: 45 23:00:49 -2638.715271 0.0060
FIRE: 46 23:00:49 -2638.715271 0.0055
FIRE: 47 23:00:49 -2638.715271 0.0047
FIRE: 48 23:00:49 -2638.715272 0.0038
FIRE: 49 23:00:49 -2638.715272 0.0028
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -29.799279
Iterations: 188
Function evaluations: 399
Current VFE: -29.7992791998
Energy of Supercell: -2619.39405183
Unrelaxed Cell Volume: 2700.91966561
Current Relaxed Cell Volume: 2602.08767133
Current Relaxation Volume: 98.8319942788
Current Cell:
[[ 1.22536820e+01 0.00000000e+00 0.00000000e+00]
[-6.12684137e+00 1.06120001e+01 0.00000000e+00]
[ 1.08315614e-04 7.10736258e-05 2.00105062e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:00:59 -2638.715755 0.0033
FIRE: 1 23:00:59 -2638.715756 0.0017
FIRE: 2 23:00:59 -2638.715756 0.0025
FIRE: 3 23:00:59 -2638.715756 0.0017
FIRE: 4 23:00:59 -2638.715757 0.0012
FIRE: 5 23:00:59 -2638.715757 0.0010
FIRE: 6 23:00:59 -2638.715757 0.0009
Relaxation Completed. Steps: 6
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -29.799281
Iterations: 252
Function evaluations: 490
Current VFE: -29.7992812164
Energy of Supercell: -2619.39405183
Unrelaxed Cell Volume: 2700.91966561
Current Relaxed Cell Volume: 2602.087705
Current Relaxation Volume: 98.8319606076
Current Cell:
[[ 1.22536842e+01 0.00000000e+00 0.00000000e+00]
[-6.12684249e+00 1.06120018e+01 0.00000000e+00]
[ 6.94063840e-07 4.67610388e-07 2.00104996e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:01:10 -2638.715757 0.0011
FIRE: 1 23:01:10 -2638.715757 0.0006
Relaxation Completed. Steps: 1
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -29.799281
Iterations: 157
Function evaluations: 340
Current VFE: -29.7992812832
Energy of Supercell: -2619.39405183
Unrelaxed Cell Volume: 2700.91966561
Current Relaxed Cell Volume: 2602.08757582
Current Relaxation Volume: 98.8320897864
Current Cell:
[[ 1.22536842e+01 0.00000000e+00 0.00000000e+00]
[-6.12684223e+00 1.06120019e+01 0.00000000e+00]
[ 6.91356896e-07 4.84166862e-07 2.00104985e+01]]
==========
Loop: 4
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:01:16 -2638.715757 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -29.799281
Iterations: 131
Function evaluations: 307
Step Time Energy fmax
FIRE: 0 23:01:23 -2638.715757 0.0006
FIRE: 1 23:01:23 -2638.715757 0.0005
FIRE: 2 23:01:23 -2638.715757 0.0004
FIRE: 3 23:01:23 -2638.715757 0.0003
FIRE: 4 23:01:23 -2638.715757 0.0002
FIRE: 5 23:01:23 -2638.715757 0.0000
FIRE: 6 23:01:23 -2638.715757 0.0000
FIRE: 7 23:01:23 -2638.715757 0.0000
FIRE: 8 23:01:23 -2638.715757 0.0000
FIRE: 9 23:01:23 -2638.715757 0.0000
FIRE: 10 23:01:23 -2638.715757 0.0000
FIRE: 11 23:01:23 -2638.715757 0.0000
FIRE: 12 23:01:23 -2638.715757 0.0000
FIRE: 13 23:01:23 -2638.715757 0.0000
FIRE: 14 23:01:23 -2638.715757 0.0000
FIRE: 15 23:01:23 -2638.715757 0.0000
FIRE: 16 23:01:23 -2638.715757 0.0000
FIRE: 17 23:01:23 -2638.715757 0.0000
FIRE: 18 23:01:23 -2638.715757 0.0000
FIRE: 19 23:01:23 -2638.715757 0.0000
Optimization terminated successfully.
Current function value: -29.799281
Iterations: 211
Function evaluations: 469
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): -29.7992813934
Vacancy Formation Energy (unrelaxed): 10.4775762074
Unrelaxed Cell Volume: 2700.91966561
Relaxed Cell Volume: 2602.08757582
Relaxation Volume: 98.8320897864
Relaxed Cell Vector:
[12.253684481567312, -6.126842240064135, 10.612001801661801, 6.955283327334772e-07, 4.87808260463458e-07, 20.010497461834365]
Unrelaxed Cell Vector:
[12.194196444300001, -6.0970982221500005, 10.560483899501673, 0.0, 0.0, 20.97368113805]
Relaxed Cell:
[[ 1.22536845e+01 0.00000000e+00 0.00000000e+00]
[-6.12684224e+00 1.06120018e+01 0.00000000e+00]
[ 6.95528333e-07 4.87808260e-07 2.00104975e+01]]
Unrelaxed Cell:
[[12.19419644 0. 0. ]
[-6.09709822 10.5604839 0. ]
[ 0. 0. 20.97368114]]
Supercell Size:
6
Unrelaxed Cell:
[[14.63303573 0. 0. ]
[-7.31651787 12.67258068 0. ]
[ 0. 0. 25.16841737]]
Unrelaxed Cell Vector:
[14.63303573316, -7.31651786658, 12.672580679402008, 0.0, 0.0, 25.168417365659998]
Unrelaxed Cell Energy:
-4526.31292157
Energy of Unrelaxed Cell With Vacancy:
-4526.31292157
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:01:31 -4505.357769 1.6605
FIRE: 1 23:01:31 -4505.466697 0.4230
FIRE: 2 23:01:31 -4505.458524 0.9490
FIRE: 3 23:01:31 -4505.479692 0.6979
FIRE: 4 23:01:31 -4505.501532 0.2626
FIRE: 5 23:01:31 -4505.504548 0.2368
FIRE: 6 23:01:31 -4505.505198 0.2195
FIRE: 7 23:01:31 -4505.506321 0.1864
FIRE: 8 23:01:31 -4505.507620 0.1403
FIRE: 9 23:01:31 -4505.508780 0.1134
FIRE: 10 23:01:31 -4505.509580 0.0983
FIRE: 11 23:01:31 -4505.510001 0.0823
FIRE: 12 23:01:31 -4505.510228 0.0816
FIRE: 13 23:01:31 -4505.510536 0.1052
FIRE: 14 23:01:31 -4505.511129 0.1112
FIRE: 15 23:01:31 -4505.512061 0.0959
FIRE: 16 23:01:31 -4505.513120 0.0585
FIRE: 17 23:01:31 -4505.513908 0.0457
FIRE: 18 23:01:31 -4505.514257 0.0584
FIRE: 19 23:01:31 -4505.514491 0.0843
FIRE: 20 23:01:31 -4505.514873 0.0676
FIRE: 21 23:01:31 -4505.515136 0.0558
FIRE: 22 23:01:31 -4505.515191 0.0498
FIRE: 23 23:01:31 -4505.515282 0.0384
FIRE: 24 23:01:31 -4505.515380 0.0249
FIRE: 25 23:01:31 -4505.515458 0.0216
FIRE: 26 23:01:31 -4505.515505 0.0177
FIRE: 27 23:01:31 -4505.515530 0.0230
FIRE: 28 23:01:31 -4505.515552 0.0288
FIRE: 29 23:01:31 -4505.515587 0.0285
FIRE: 30 23:01:31 -4505.515635 0.0217
FIRE: 31 23:01:31 -4505.515679 0.0148
FIRE: 32 23:01:31 -4505.515694 0.0156
FIRE: 33 23:01:31 -4505.515697 0.0147
FIRE: 34 23:01:31 -4505.515700 0.0128
FIRE: 35 23:01:31 -4505.515705 0.0102
FIRE: 36 23:01:31 -4505.515710 0.0070
FIRE: 37 23:01:31 -4505.515713 0.0035
FIRE: 38 23:01:31 -4505.515716 0.0027
FIRE: 39 23:01:31 -4505.515717 0.0041
FIRE: 40 23:01:31 -4505.515718 0.0055
FIRE: 41 23:01:32 -4505.515720 0.0063
FIRE: 42 23:01:32 -4505.515722 0.0062
FIRE: 43 23:01:32 -4505.515726 0.0047
FIRE: 44 23:01:32 -4505.515729 0.0027
FIRE: 45 23:01:32 -4505.515732 0.0038
FIRE: 46 23:01:32 -4505.515733 0.0050
FIRE: 47 23:01:32 -4505.515736 0.0050
FIRE: 48 23:01:32 -4505.515739 0.0043
FIRE: 49 23:01:32 -4505.515740 0.0034
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -59.117576
Iterations: 224
Function evaluations: 454
Current VFE: -59.1175756118
Energy of Supercell: -4526.31292157
Unrelaxed Cell Volume: 4667.18918217
Current Relaxed Cell Volume: 4496.93117738
Current Relaxation Volume: 170.258004789
Current Cell:
[[ 1.47044363e+01 0.00000000e+00 0.00000000e+00]
[-7.35221811e+00 1.27344153e+01 0.00000000e+00]
[ 1.14178641e-04 6.30809316e-05 2.40153462e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:01:46 -4574.952921 1.4414
FIRE: 1 23:01:46 -4575.039028 0.4500
FIRE: 2 23:01:46 -4575.054423 0.7619
FIRE: 3 23:01:46 -4575.066452 0.5307
FIRE: 4 23:01:46 -4575.078953 0.2400
FIRE: 5 23:01:46 -4575.082114 0.2388
FIRE: 6 23:01:46 -4575.082635 0.2183
FIRE: 7 23:01:46 -4575.083538 0.1798
FIRE: 8 23:01:46 -4575.084595 0.1284
FIRE: 9 23:01:46 -4575.085574 0.0757
FIRE: 10 23:01:46 -4575.086331 0.0615
FIRE: 11 23:01:46 -4575.086879 0.0850
FIRE: 12 23:01:46 -4575.087355 0.1142
FIRE: 13 23:01:46 -4575.087969 0.1258
FIRE: 14 23:01:46 -4575.088817 0.1118
FIRE: 15 23:01:46 -4575.089831 0.0697
FIRE: 16 23:01:46 -4575.090741 0.0528
FIRE: 17 23:01:46 -4575.091265 0.0600
FIRE: 18 23:01:46 -4575.091461 0.0905
FIRE: 19 23:01:46 -4575.091507 0.0843
FIRE: 20 23:01:46 -4575.091587 0.0724
FIRE: 21 23:01:46 -4575.091680 0.0557
FIRE: 22 23:01:46 -4575.091763 0.0356
FIRE: 23 23:01:46 -4575.091818 0.0143
FIRE: 24 23:01:46 -4575.091836 0.0108
FIRE: 25 23:01:46 -4575.091837 0.0106
FIRE: 26 23:01:46 -4575.091839 0.0101
FIRE: 27 23:01:46 -4575.091841 0.0095
FIRE: 28 23:01:46 -4575.091844 0.0086
FIRE: 29 23:01:46 -4575.091848 0.0075
FIRE: 30 23:01:46 -4575.091852 0.0066
FIRE: 31 23:01:46 -4575.091856 0.0058
FIRE: 32 23:01:46 -4575.091862 0.0055
FIRE: 33 23:01:46 -4575.091867 0.0055
FIRE: 34 23:01:46 -4575.091874 0.0055
FIRE: 35 23:01:46 -4575.091881 0.0054
FIRE: 36 23:01:46 -4575.091890 0.0053
FIRE: 37 23:01:46 -4575.091899 0.0059
FIRE: 38 23:01:46 -4575.091909 0.0063
FIRE: 39 23:01:46 -4575.091919 0.0056
FIRE: 40 23:01:46 -4575.091931 0.0040
FIRE: 41 23:01:46 -4575.091942 0.0034
FIRE: 42 23:01:46 -4575.091951 0.0030
FIRE: 43 23:01:47 -4575.091959 0.0049
FIRE: 44 23:01:47 -4575.091964 0.0048
FIRE: 45 23:01:47 -4575.091967 0.0020
FIRE: 46 23:01:47 -4575.091967 0.0027
FIRE: 47 23:01:47 -4575.091967 0.0025
FIRE: 48 23:01:47 -4575.091967 0.0022
FIRE: 49 23:01:47 -4575.091968 0.0018
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -59.256918
Iterations: 189
Function evaluations: 397
Current VFE: -59.2569181943
Energy of Supercell: -4526.31292157
Unrelaxed Cell Volume: 4667.18918217
Current Relaxed Cell Volume: 4496.68364696
Current Relaxation Volume: 170.505535204
Current Cell:
[[ 1.47047048e+01 0.00000000e+00 0.00000000e+00]
[-7.35235262e+00 1.27346478e+01 0.00000000e+00]
[ 1.15737660e-04 6.35737775e-05 2.40131474e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:01:58 -4575.092264 0.0040
FIRE: 1 23:01:58 -4575.092266 0.0023
FIRE: 2 23:01:58 -4575.092268 0.0026
FIRE: 3 23:01:58 -4575.092268 0.0020
FIRE: 4 23:01:58 -4575.092268 0.0015
FIRE: 5 23:01:58 -4575.092268 0.0010
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -59.256923
Iterations: 279
Function evaluations: 536
Current VFE: -59.2569233091
Energy of Supercell: -4526.31292157
Unrelaxed Cell Volume: 4667.18918217
Current Relaxed Cell Volume: 4496.68373535
Current Relaxation Volume: 170.505446823
Current Cell:
[[ 1.47047077e+01 0.00000000e+00 0.00000000e+00]
[-7.35235362e+00 1.27346504e+01 0.00000000e+00]
[ 2.80505756e-07 5.46532919e-07 2.40131382e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:02:16 -4575.092269 0.0011
FIRE: 1 23:02:16 -4575.092269 0.0006
Relaxation Completed. Steps: 1
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -59.256923
Iterations: 155
Function evaluations: 341
Current VFE: -59.2569234631
Energy of Supercell: -4526.31292157
Unrelaxed Cell Volume: 4667.18918217
Current Relaxed Cell Volume: 4496.68384265
Current Relaxation Volume: 170.505339519
Current Cell:
[[ 1.47047079e+01 0.00000000e+00 0.00000000e+00]
[-7.35235369e+00 1.27346500e+01 0.00000000e+00]
[ 2.86090151e-07 5.52100709e-07 2.40131392e+01]]
==========
Loop: 4
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:02:27 -4575.092269 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -59.256923
Iterations: 169
Function evaluations: 358
Step Time Energy fmax
FIRE: 0 23:02:36 -4575.092269 0.0006
FIRE: 1 23:02:36 -4575.092269 0.0004
FIRE: 2 23:02:36 -4575.092269 0.0003
FIRE: 3 23:02:36 -4575.092269 0.0003
FIRE: 4 23:02:36 -4575.092269 0.0002
FIRE: 5 23:02:36 -4575.092269 0.0001
FIRE: 6 23:02:36 -4575.092269 0.0001
FIRE: 7 23:02:36 -4575.092269 0.0001
FIRE: 8 23:02:36 -4575.092269 0.0001
FIRE: 9 23:02:36 -4575.092269 0.0001
FIRE: 10 23:02:36 -4575.092269 0.0001
FIRE: 11 23:02:36 -4575.092269 0.0001
FIRE: 12 23:02:36 -4575.092269 0.0001
FIRE: 13 23:02:36 -4575.092269 0.0001
FIRE: 14 23:02:36 -4575.092269 0.0000
FIRE: 15 23:02:36 -4575.092269 0.0000
FIRE: 16 23:02:36 -4575.092269 0.0000
FIRE: 17 23:02:36 -4575.092269 0.0000
FIRE: 18 23:02:36 -4575.092269 0.0000
FIRE: 19 23:02:36 -4575.092269 0.0000
Optimization terminated successfully.
Current function value: -59.256924
Iterations: 194
Function evaluations: 454
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): -59.2569236099
Vacancy Formation Energy (unrelaxed): 10.4775762073
Unrelaxed Cell Volume: 4667.18918217
Relaxed Cell Volume: 4496.68384265
Relaxation Volume: 170.505339519
Relaxed Cell Vector:
[14.70470660202077, -7.3523534177886365, 12.734650009496312, 2.899158378621017e-07, 5.625598230907231e-07, 24.013140586900622]
Unrelaxed Cell Vector:
[14.63303573316, -7.31651786658, 12.672580679402008, 0.0, 0.0, 25.168417365659998]
Relaxed Cell:
[[ 1.47047066e+01 0.00000000e+00 0.00000000e+00]
[-7.35235342e+00 1.27346500e+01 0.00000000e+00]
[ 2.89915838e-07 5.62559823e-07 2.40131406e+01]]
Unrelaxed Cell:
[[14.63303573 0. 0. ]
[-7.31651787 12.67258068 0. ]
[ 0. 0. 25.16841737]]
Supercell Size:
7
Unrelaxed Cell:
[[17.07187502 0. 0. ]
[-8.53593751 14.78467746 0. ]
[ 0. 0. 29.36315359]]
Unrelaxed Cell Vector:
[17.071875022020002, -8.535937511010001, 14.784677459302344, 0.0, 0.0, 29.36315359327]
Unrelaxed Cell Energy:
-7187.61727823
Energy of Unrelaxed Cell With Vacancy:
-7187.61727823
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:02:48 -7166.662126 1.6605
FIRE: 1 23:02:48 -7166.771073 0.4220
FIRE: 2 23:02:48 -7166.762856 0.9493
FIRE: 3 23:02:48 -7166.784180 0.6986
FIRE: 4 23:02:48 -7166.806494 0.2638
FIRE: 5 23:02:48 -7166.810390 0.2352
FIRE: 6 23:02:48 -7166.811049 0.2185
FIRE: 7 23:02:48 -7166.812190 0.1865
FIRE: 8 23:02:48 -7166.813514 0.1420
FIRE: 9 23:02:48 -7166.814704 0.1134
FIRE: 10 23:02:48 -7166.815540 0.0982
FIRE: 11 23:02:48 -7166.816008 0.0823
FIRE: 12 23:02:48 -7166.816295 0.1013
FIRE: 13 23:02:48 -7166.816682 0.1129
FIRE: 14 23:02:48 -7166.817376 0.1097
FIRE: 15 23:02:48 -7166.818416 0.0844
FIRE: 16 23:02:48 -7166.819555 0.0443
FIRE: 17 23:02:49 -7166.820351 0.0308
FIRE: 18 23:02:49 -7166.820666 0.0712
FIRE: 19 23:02:49 -7166.820726 0.0667
FIRE: 20 23:02:49 -7166.820833 0.0580
FIRE: 21 23:02:49 -7166.820965 0.0457
FIRE: 22 23:02:49 -7166.821096 0.0307
FIRE: 23 23:02:49 -7166.821205 0.0263
FIRE: 24 23:02:49 -7166.821282 0.0248
FIRE: 25 23:02:49 -7166.821336 0.0232
FIRE: 26 23:02:49 -7166.821389 0.0287
FIRE: 27 23:02:49 -7166.821465 0.0343
FIRE: 28 23:02:49 -7166.821584 0.0340
FIRE: 29 23:02:49 -7166.821746 0.0265
FIRE: 30 23:02:49 -7166.821921 0.0125
FIRE: 31 23:02:49 -7166.822065 0.0124
FIRE: 32 23:02:49 -7166.822179 0.0221
FIRE: 33 23:02:49 -7166.822315 0.0251
FIRE: 34 23:02:49 -7166.822481 0.0172
FIRE: 35 23:02:49 -7166.822595 0.0138
FIRE: 36 23:02:49 -7166.822636 0.0267
FIRE: 37 23:02:49 -7166.822647 0.0233
FIRE: 38 23:02:49 -7166.822664 0.0171
FIRE: 39 23:02:49 -7166.822678 0.0088
FIRE: 40 23:02:49 -7166.822685 0.0041
FIRE: 41 23:02:49 -7166.822683 0.0088
FIRE: 42 23:02:49 -7166.822684 0.0086
FIRE: 43 23:02:49 -7166.822685 0.0081
FIRE: 44 23:02:49 -7166.822686 0.0074
FIRE: 45 23:02:49 -7166.822688 0.0065
FIRE: 46 23:02:49 -7166.822689 0.0054
FIRE: 47 23:02:49 -7166.822691 0.0042
FIRE: 48 23:02:49 -7166.822692 0.0030
FIRE: 49 23:02:49 -7166.822694 0.0017
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -100.226847
Iterations: 227
Function evaluations: 476
Current VFE: -100.226847023
Energy of Supercell: -7187.61727823
Unrelaxed Cell Volume: 7411.32356243
Current Relaxed Cell Volume: 7141.0389639
Current Relaxation Volume: 270.28459853
Current Cell:
[[ 1.71554637e+01 0.00000000e+00 0.00000000e+00]
[-8.57773182e+00 1.48570670e+01 0.00000000e+00]
[ 1.15561009e-04 6.17824537e-05 2.80172728e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:03:12 -7277.366549 1.4376
FIRE: 1 23:03:12 -7277.452436 0.4483
FIRE: 2 23:03:12 -7277.468154 0.7613
FIRE: 3 23:03:12 -7277.480159 0.5298
FIRE: 4 23:03:12 -7277.492609 0.2404
FIRE: 5 23:03:12 -7277.495691 0.2402
FIRE: 6 23:03:12 -7277.496207 0.2196
FIRE: 7 23:03:12 -7277.497101 0.1809
FIRE: 8 23:03:12 -7277.498148 0.1294
FIRE: 9 23:03:12 -7277.499116 0.0763
FIRE: 10 23:03:12 -7277.499865 0.0611
FIRE: 11 23:03:12 -7277.500410 0.0849
FIRE: 12 23:03:12 -7277.500889 0.1141
FIRE: 13 23:03:12 -7277.501513 0.1259
FIRE: 14 23:03:12 -7277.502382 0.1122
FIRE: 15 23:03:12 -7277.503435 0.0705
FIRE: 16 23:03:12 -7277.504417 0.0525
FIRE: 17 23:03:12 -7277.505062 0.0580
FIRE: 18 23:03:12 -7277.505434 0.0890
FIRE: 19 23:03:12 -7277.505741 0.0702
FIRE: 20 23:03:12 -7277.505888 0.0579
FIRE: 21 23:03:12 -7277.505926 0.0538
FIRE: 22 23:03:12 -7277.505990 0.0459
FIRE: 23 23:03:12 -7277.506064 0.0351
FIRE: 24 23:03:12 -7277.506129 0.0226
FIRE: 25 23:03:12 -7277.506175 0.0163
FIRE: 26 23:03:13 -7277.506204 0.0202
FIRE: 27 23:03:13 -7277.506224 0.0220
FIRE: 28 23:03:13 -7277.506249 0.0218
FIRE: 29 23:03:13 -7277.506283 0.0199
FIRE: 30 23:03:13 -7277.506319 0.0170
FIRE: 31 23:03:13 -7277.506344 0.0135
FIRE: 32 23:03:13 -7277.506343 0.0106
FIRE: 33 23:03:13 -7277.506345 0.0099
FIRE: 34 23:03:13 -7277.506348 0.0085
FIRE: 35 23:03:13 -7277.506351 0.0067
FIRE: 36 23:03:13 -7277.506354 0.0046
FIRE: 37 23:03:13 -7277.506356 0.0029
FIRE: 38 23:03:13 -7277.506358 0.0039
FIRE: 39 23:03:13 -7277.506359 0.0053
FIRE: 40 23:03:13 -7277.506360 0.0061
FIRE: 41 23:03:13 -7277.506361 0.0061
FIRE: 42 23:03:13 -7277.506363 0.0050
FIRE: 43 23:03:13 -7277.506365 0.0030
FIRE: 44 23:03:13 -7277.506366 0.0016
FIRE: 45 23:03:13 -7277.506366 0.0033
FIRE: 46 23:03:13 -7277.506366 0.0031
FIRE: 47 23:03:13 -7277.506367 0.0027
FIRE: 48 23:03:13 -7277.506367 0.0021
FIRE: 49 23:03:13 -7277.506367 0.0014
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -100.366855
Iterations: 195
Function evaluations: 420
Current VFE: -100.366855105
Energy of Supercell: -7187.61727823
Unrelaxed Cell Volume: 7411.32356243
Current Relaxed Cell Volume: 7140.79383008
Current Relaxation Volume: 270.529732347
Current Cell:
[[ 1.71556682e+01 0.00000000e+00 0.00000000e+00]
[-8.57783367e+00 1.48572443e+01 0.00000000e+00]
[ 1.18018237e-04 6.22194277e-05 2.80156428e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:03:35 -7277.506557 0.0015
FIRE: 1 23:03:35 -7277.506558 0.0005
Relaxation Completed. Steps: 1
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -100.366856
Iterations: 255
Function evaluations: 493
Current VFE: -100.366855965
Energy of Supercell: -7187.61727823
Unrelaxed Cell Volume: 7411.32356243
Current Relaxed Cell Volume: 7140.79375994
Current Relaxation Volume: 270.529802486
Current Cell:
[[ 1.71556672e+01 0.00000000e+00 0.00000000e+00]
[-8.57783357e+00 1.48572450e+01 0.00000000e+00]
[-9.87601457e-07 4.99270643e-07 2.80156429e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 23:03:57 -7277.506558 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -100.366856
Iterations: 161
Function evaluations: 355
Step Time Energy fmax
FIRE: 0 23:04:13 -7277.506558 0.0006
FIRE: 1 23:04:13 -7277.506558 0.0004
FIRE: 2 23:04:13 -7277.506559 0.0002
FIRE: 3 23:04:13 -7277.506559 0.0003
FIRE: 4 23:04:13 -7277.506559 0.0003
FIRE: 5 23:04:13 -7277.506559 0.0002
FIRE: 6 23:04:13 -7277.506559 0.0002
FIRE: 7 23:04:13 -7277.506559 0.0002
FIRE: 8 23:04:13 -7277.506559 0.0001
FIRE: 9 23:04:13 -7277.506559 0.0001
FIRE: 10 23:04:13 -7277.506559 0.0001
FIRE: 11 23:04:13 -7277.506559 0.0000
FIRE: 12 23:04:13 -7277.506559 0.0000
FIRE: 13 23:04:13 -7277.506559 0.0000
FIRE: 14 23:04:13 -7277.506559 0.0000
FIRE: 15 23:04:13 -7277.506559 0.0000
FIRE: 16 23:04:13 -7277.506559 0.0000
FIRE: 17 23:04:13 -7277.506559 0.0000
FIRE: 18 23:04:13 -7277.506559 0.0000
FIRE: 19 23:04:13 -7277.506559 0.0000
Optimization terminated successfully.
Current function value: -100.366857
Iterations: 213
Function evaluations: 476
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): -100.366857121
Vacancy Formation Energy (unrelaxed): 10.4775762073
Unrelaxed Cell Volume: 7411.32356243
Relaxed Cell Volume: 7140.79375994
Relaxation Volume: 270.529802486
Relaxed Cell Vector:
[17.155667953471003, -8.577833794457021, 14.857244550155409, -9.877214376006247e-07, 5.022098789314111e-07, 28.015641583144244]
Unrelaxed Cell Vector:
[17.071875022020002, -8.535937511010001, 14.784677459302344, 0.0, 0.0, 29.36315359327]
Relaxed Cell:
[[ 1.71556680e+01 0.00000000e+00 0.00000000e+00]
[-8.57783379e+00 1.48572446e+01 0.00000000e+00]
[-9.87721438e-07 5.02209879e-07 2.80156416e+01]]
Unrelaxed Cell:
[[17.07187502 0. 0. ]
[-8.53593751 14.78467746 0. ]
[ 0. 0. 29.36315359]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[10.477576207351376, 10.47757620730681, 10.477576207300444]
Formation Energy By Size:
[-29.799281393366527, -59.25692360992889, -100.36685712116468]
Relaxation Volume By Size:
[98.83208978641915, 170.50533951913258, 270.52980248597305]
[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: [10.47757621 10.47757621]
Fitting Results: (array([1.04775762e+01, 1.32219867e-08]), 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: [-29.79928139 -59.25692361]
Fitting Results: (array([ -99.72071786, 8740.17955876]), 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: [ 98.83208979 170.50533952]
Fitting Results: (array([ 268.95760564, -21265.68948113]), 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: [10.47757621 10.47757621]
Fitting Results: (array([1.04775762e+01, 3.71360726e-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: [ -59.25692361 -100.36685712]
Fitting Results: (array([ -170.28611412, 23982.30514945]), 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: [170.50533952 270.52980249]
Fitting Results: (array([ 440.65014895, -58351.27883691]), 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: [10.47757621 10.47757621 10.47757621]
Fitting Results: (array([1.04775762e+01, 1.04625216e-08]), array([7.51622604e-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: [ -29.79928139 -59.25692361 -100.36685712]
Fitting Results: (array([ -131.35501366, 13164.41978897]), array([193.13803738]), 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: [ 98.83208979 170.50533952 270.52980249]
Fitting Results: (array([ 345.9269559 , -32030.30071679]), array([1143.37084163]), 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: [10.47757621 10.47757621 10.47757621]
Fitting Results: (array([ 1.04775762e+01, -4.72826567e-08, 2.46168496e-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: [ -29.79928139 -59.25692361 -100.36685712]
Fitting Results: (array([-2.44265965e+02, 1.05730040e+05, -3.94608525e+05]), 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: [ 98.83208979 170.50533952 270.52980249]
Fitting Results: (array([ 6.20650396e+02, -2.57251552e+05, 9.60121318e+05]), 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: [10.47757621 10.47757621 10.47757621]
Fitting Results: (array([ 1.04775762e+01, -1.95492854e-08, 5.77082070e-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: [ -29.79928139 -59.25692361 -100.36685712]
Fitting Results: (array([-2.23966128e+02, 6.12733981e+04, -9.25063556e+05]), 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: [ 98.83208979 170.50533952 270.52980249]
Fitting Results: (array([ 5.71258899e+02, -1.49084173e+05, 2.25077054e+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: [10.47757621 10.47757621 10.47757621]
Fitting Results: (array([ 1.04775762e+01, -1.03958696e-08, 1.87007569e-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: [ -29.79928139 -59.25692361 -100.36685712]
Fitting Results: (array([-2.10747924e+02, 4.66004568e+04, -2.99773456e+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: [ 98.83208979 170.50533952 270.52980249]
Fitting Results: (array([ 5.39097708e+02, -1.13383464e+05, 7.29378277e+06]), 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([10.477576207245598, 10.477576207289616]) list([10.477576207265331])
list([10.477576207335764]) list([10.4775762073231])
list([10.47757620731486])]
Formation Energy Fits By Size:
[list([-99.72071786344861, -170.28611411665236])
list([-131.35501365634804]) list([-244.265965027269])
list([-223.966128371205]) list([-210.74792389486524])]
Relaxation Volume Fits By Size:
[list([268.95760563549715, 440.65014894926077]) list([345.9269558979667])
list([620.6503959717545]) list([571.258898589277])
list([539.0977081888036])]
[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" 10.477576207289616
"source-unit" "eV"
"source-std-uncert-value" 1.1559277491076939e-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" 2.43883928886
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.43883928886
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.19473622761
"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" [
"Co"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 10.47757620733463
"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" 2.43883928886
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 2.43883928886
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.19473622761
"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" [
"Co"
]
}
}
{
"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" -170.28611411665236
"source-unit" "eV"
"source-std-uncert-value" 73.97985091061665
}
"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" 2.43883928886
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.43883928886
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.19473622761
"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" [
"Co"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 10.47757620733463
"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" 2.43883928886
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 2.43883928886
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 4.19473622761
"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" [
"Co"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 440.65014894926077
"source-unit" "angstrom^3"
"source-std-uncert-value" 180.00024702263104
}
"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" 2.43883928886
"source-unit" "angstrom"
}
"host-b" {
"source-value" 2.43883928886
"source-unit" "angstrom"
}
"host-c" {
"source-value" 4.19473622761
"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" [
"Co"
]
}
}
]