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 Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001 [3.16744441355, 5.315902884710001]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[15.83722207 0. 0. ]
[-7.91861103 13.71543664 0. ]
[ 0. 0. 26.57951442]]
Unrelaxed Cell Vector:
[15.837222067750002, -7.918611033875001, 13.715436636047016, 0.0, 0.0, 26.579514423550002]
Unrelaxed Cell Energy:
-282.067047131
Energy of Unrelaxed Cell With Vacancy:
-282.067047131
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:46:20 -280.356959 0.3075
FIRE: 1 00:46:20 -280.364563 0.2859
FIRE: 2 00:46:20 -280.377751 0.2446
FIRE: 3 00:46:20 -280.393108 0.1876
FIRE: 4 00:46:20 -280.406902 0.1215
FIRE: 5 00:46:20 -280.416278 0.0600
FIRE: 6 00:46:20 -280.420265 0.0465
FIRE: 7 00:46:20 -280.419974 0.0773
FIRE: 8 00:46:20 -280.420203 0.0751
FIRE: 9 00:46:20 -280.420638 0.0706
FIRE: 10 00:46:21 -280.421236 0.0641
FIRE: 11 00:46:21 -280.421937 0.0557
FIRE: 12 00:46:21 -280.422673 0.0459
FIRE: 13 00:46:21 -280.423378 0.0351
FIRE: 14 00:46:21 -280.423991 0.0236
FIRE: 15 00:46:21 -280.424513 0.0154
FIRE: 16 00:46:21 -280.424870 0.0148
FIRE: 17 00:46:21 -280.425029 0.0169
FIRE: 18 00:46:21 -280.425027 0.0247
FIRE: 19 00:46:21 -280.425042 0.0243
FIRE: 20 00:46:21 -280.425071 0.0235
FIRE: 21 00:46:21 -280.425112 0.0223
FIRE: 22 00:46:21 -280.425163 0.0208
FIRE: 23 00:46:21 -280.425221 0.0190
FIRE: 24 00:46:21 -280.425283 0.0170
FIRE: 25 00:46:21 -280.425346 0.0147
FIRE: 26 00:46:21 -280.425412 0.0120
FIRE: 27 00:46:21 -280.425478 0.0090
FIRE: 28 00:46:21 -280.425536 0.0058
FIRE: 29 00:46:21 -280.425583 0.0036
FIRE: 30 00:46:21 -280.425614 0.0050
FIRE: 31 00:46:21 -280.425635 0.0066
FIRE: 32 00:46:21 -280.425653 0.0077
FIRE: 33 00:46:21 -280.425679 0.0082
FIRE: 34 00:46:21 -280.425718 0.0074
FIRE: 35 00:46:21 -280.425765 0.0061
FIRE: 36 00:46:21 -280.425803 0.0038
FIRE: 37 00:46:21 -280.425812 0.0037
FIRE: 38 00:46:21 -280.425814 0.0035
FIRE: 39 00:46:21 -280.425816 0.0032
FIRE: 40 00:46:21 -280.425819 0.0027
FIRE: 41 00:46:21 -280.425823 0.0020
FIRE: 42 00:46:21 -280.425826 0.0013
FIRE: 43 00:46:21 -280.425829 0.0012
FIRE: 44 00:46:21 -280.425832 0.0011
FIRE: 45 00:46:21 -280.425833 0.0012
FIRE: 46 00:46:21 -280.425835 0.0015
FIRE: 47 00:46:21 -280.425835 0.0016
FIRE: 48 00:46:21 -280.425836 0.0015
FIRE: 49 00:46:21 -280.425838 0.0011
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.664590
Iterations: 221
Function evaluations: 445
Current VFE: -0.664590450228
Energy of Supercell: -282.067047131
Unrelaxed Cell Volume: 5773.45369673
Current Relaxed Cell Volume: 5758.67044326
Current Relaxation Volume: 14.7832534671
Current Cell:
[[ 1.59680309e+01 0.00000000e+00 0.00000000e+00]
[-7.98401488e+00 1.38287204e+01 0.00000000e+00]
[-4.52049820e-05 1.49360048e-04 2.60788758e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:46:24 -281.603369 0.0910
FIRE: 1 00:46:24 -281.604028 0.0827
FIRE: 2 00:46:24 -281.605139 0.0678
FIRE: 3 00:46:24 -281.606386 0.0502
FIRE: 4 00:46:24 -281.607488 0.0366
FIRE: 5 00:46:24 -281.608319 0.0339
FIRE: 6 00:46:24 -281.608914 0.0364
FIRE: 7 00:46:24 -281.609350 0.0348
FIRE: 8 00:46:24 -281.609674 0.0262
FIRE: 9 00:46:24 -281.609812 0.0322
FIRE: 10 00:46:24 -281.609842 0.0313
FIRE: 11 00:46:24 -281.609900 0.0296
FIRE: 12 00:46:24 -281.609980 0.0271
FIRE: 13 00:46:24 -281.610073 0.0240
FIRE: 14 00:46:24 -281.610170 0.0204
FIRE: 15 00:46:24 -281.610264 0.0165
FIRE: 16 00:46:24 -281.610347 0.0126
FIRE: 17 00:46:24 -281.610421 0.0084
FIRE: 18 00:46:24 -281.610477 0.0058
FIRE: 19 00:46:24 -281.610511 0.0053
FIRE: 20 00:46:24 -281.610523 0.0068
FIRE: 21 00:46:24 -281.610525 0.0068
FIRE: 22 00:46:24 -281.610528 0.0066
FIRE: 23 00:46:24 -281.610533 0.0064
FIRE: 24 00:46:24 -281.610540 0.0061
FIRE: 25 00:46:24 -281.610547 0.0057
FIRE: 26 00:46:24 -281.610555 0.0053
FIRE: 27 00:46:24 -281.610563 0.0048
FIRE: 28 00:46:24 -281.610573 0.0043
FIRE: 29 00:46:25 -281.610582 0.0036
FIRE: 30 00:46:25 -281.610592 0.0029
FIRE: 31 00:46:25 -281.610602 0.0029
FIRE: 32 00:46:25 -281.610611 0.0034
FIRE: 33 00:46:25 -281.610619 0.0037
FIRE: 34 00:46:25 -281.610627 0.0037
FIRE: 35 00:46:25 -281.610637 0.0034
FIRE: 36 00:46:25 -281.610647 0.0028
FIRE: 37 00:46:25 -281.610658 0.0020
FIRE: 38 00:46:25 -281.610666 0.0010
Relaxation Completed. Steps: 38
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.671936
Iterations: 201
Function evaluations: 409
Current VFE: -0.671935633697
Energy of Supercell: -282.067047131
Unrelaxed Cell Volume: 5773.45369673
Current Relaxed Cell Volume: 5758.51161939
Current Relaxation Volume: 14.9420773374
Current Cell:
[[ 1.59688111e+01 0.00000000e+00 0.00000000e+00]
[-7.98440554e+00 1.38293960e+01 0.00000000e+00]
[-4.61657859e-05 1.49266768e-04 2.60756084e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:46:28 -281.610715 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -0.671936
Iterations: 308
Function evaluations: 570
Step Time Energy fmax
FIRE: 0 00:46:33 -281.610715 0.0010
FIRE: 1 00:46:33 -281.610715 0.0009
FIRE: 2 00:46:33 -281.610716 0.0009
FIRE: 3 00:46:33 -281.610716 0.0008
FIRE: 4 00:46:33 -281.610717 0.0007
FIRE: 5 00:46:33 -281.610718 0.0006
FIRE: 6 00:46:34 -281.610718 0.0005
FIRE: 7 00:46:34 -281.610719 0.0004
FIRE: 8 00:46:34 -281.610719 0.0005
FIRE: 9 00:46:34 -281.610719 0.0005
FIRE: 10 00:46:34 -281.610720 0.0004
FIRE: 11 00:46:34 -281.610720 0.0004
FIRE: 12 00:46:34 -281.610720 0.0003
FIRE: 13 00:46:34 -281.610720 0.0002
FIRE: 14 00:46:34 -281.610720 0.0002
FIRE: 15 00:46:34 -281.610720 0.0002
FIRE: 16 00:46:34 -281.610720 0.0001
FIRE: 17 00:46:34 -281.610720 0.0001
FIRE: 18 00:46:34 -281.610720 0.0001
FIRE: 19 00:46:34 -281.610720 0.0001
Optimization terminated successfully.
Current function value: -0.671941
Iterations: 282
Function evaluations: 588
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): -0.671941402613
Vacancy Formation Energy (unrelaxed): 0.581819548404
Unrelaxed Cell Volume: 5773.45369673
Relaxed Cell Volume: 5758.51161939
Relaxation Volume: 14.9420773374
Relaxed Cell Vector:
[15.968815855148431, -7.984407971262503, 13.82940036491841, -6.805644510677701e-05, 1.042010458512796e-05, 26.07558250590389]
Unrelaxed Cell Vector:
[15.837222067750002, -7.918611033875001, 13.715436636047016, 0.0, 0.0, 26.579514423550002]
Relaxed Cell:
[[ 1.59688159e+01 0.00000000e+00 0.00000000e+00]
[-7.98440797e+00 1.38294004e+01 0.00000000e+00]
[-6.80564451e-05 1.04201046e-05 2.60755825e+01]]
Unrelaxed Cell:
[[15.83722207 0. 0. ]
[-7.91861103 13.71543664 0. ]
[ 0. 0. 26.57951442]]
Supercell Size:
6
Unrelaxed Cell:
[[19.00466648 0. 0. ]
[-9.50233324 16.45852396 0. ]
[ 0. 0. 31.89541731]]
Unrelaxed Cell Vector:
[19.0046664813, -9.50233324065, 16.458523963256418, 0.0, 0.0, 31.895417308260004]
Unrelaxed Cell Energy:
-487.411857442
Energy of Unrelaxed Cell With Vacancy:
-487.411857442
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:46:38 -485.701770 0.3075
FIRE: 1 00:46:39 -485.709379 0.2861
FIRE: 2 00:46:39 -485.722618 0.2451
FIRE: 3 00:46:39 -485.738164 0.1887
FIRE: 4 00:46:39 -485.752427 0.1239
FIRE: 5 00:46:39 -485.762734 0.0789
FIRE: 6 00:46:39 -485.768221 0.0662
FIRE: 7 00:46:39 -485.769824 0.0699
FIRE: 8 00:46:39 -485.770081 0.0675
FIRE: 9 00:46:39 -485.770568 0.0628
FIRE: 10 00:46:39 -485.771235 0.0559
FIRE: 11 00:46:39 -485.772016 0.0471
FIRE: 12 00:46:39 -485.772834 0.0375
FIRE: 13 00:46:39 -485.773612 0.0298
FIRE: 14 00:46:39 -485.774283 0.0215
FIRE: 15 00:46:39 -485.774845 0.0163
FIRE: 16 00:46:39 -485.775217 0.0136
FIRE: 17 00:46:39 -485.775371 0.0252
FIRE: 18 00:46:39 -485.775364 0.0335
FIRE: 19 00:46:39 -485.775383 0.0330
FIRE: 20 00:46:39 -485.775420 0.0320
FIRE: 21 00:46:39 -485.775473 0.0306
FIRE: 22 00:46:39 -485.775539 0.0288
FIRE: 23 00:46:39 -485.775615 0.0266
FIRE: 24 00:46:39 -485.775697 0.0241
FIRE: 25 00:46:39 -485.775780 0.0213
FIRE: 26 00:46:39 -485.775870 0.0181
FIRE: 27 00:46:39 -485.775961 0.0143
FIRE: 28 00:46:39 -485.776047 0.0104
FIRE: 29 00:46:39 -485.776121 0.0068
FIRE: 30 00:46:39 -485.776180 0.0061
FIRE: 31 00:46:39 -485.776226 0.0076
FIRE: 32 00:46:39 -485.776270 0.0085
FIRE: 33 00:46:39 -485.776323 0.0094
FIRE: 34 00:46:39 -485.776392 0.0089
FIRE: 35 00:46:39 -485.776473 0.0074
FIRE: 36 00:46:39 -485.776545 0.0047
FIRE: 37 00:46:39 -485.776581 0.0036
FIRE: 38 00:46:39 -485.776565 0.0053
FIRE: 39 00:46:39 -485.776568 0.0051
FIRE: 40 00:46:39 -485.776574 0.0047
FIRE: 41 00:46:39 -485.776581 0.0040
FIRE: 42 00:46:39 -485.776589 0.0033
FIRE: 43 00:46:39 -485.776596 0.0024
FIRE: 44 00:46:39 -485.776602 0.0014
FIRE: 45 00:46:39 -485.776605 0.0016
FIRE: 46 00:46:39 -485.776607 0.0024
FIRE: 47 00:46:39 -485.776609 0.0029
FIRE: 48 00:46:39 -485.776611 0.0030
FIRE: 49 00:46:39 -485.776613 0.0026
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -1.527381
Iterations: 217
Function evaluations: 450
Current VFE: -1.52738148475
Energy of Supercell: -487.411857442
Unrelaxed Cell Volume: 9976.52798795
Current Relaxed Cell Volume: 9954.70403919
Current Relaxation Volume: 21.823948756
Current Cell:
[[ 1.91642221e+01 0.00000000e+00 0.00000000e+00]
[-9.58211134e+00 1.65967032e+01 0.00000000e+00]
[ 1.30527323e-04 -5.29258426e-05 3.12979095e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:46:46 -487.810971 0.0876
FIRE: 1 00:46:46 -487.811634 0.0795
FIRE: 2 00:46:46 -487.812755 0.0650
FIRE: 3 00:46:46 -487.814020 0.0481
FIRE: 4 00:46:46 -487.815153 0.0359
FIRE: 5 00:46:46 -487.816033 0.0344
FIRE: 6 00:46:46 -487.816695 0.0369
FIRE: 7 00:46:46 -487.817205 0.0348
FIRE: 8 00:46:46 -487.817602 0.0252
FIRE: 9 00:46:46 -487.817788 0.0326
FIRE: 10 00:46:46 -487.817816 0.0317
FIRE: 11 00:46:46 -487.817871 0.0300
FIRE: 12 00:46:46 -487.817945 0.0274
FIRE: 13 00:46:46 -487.818032 0.0242
FIRE: 14 00:46:46 -487.818124 0.0206
FIRE: 15 00:46:46 -487.818213 0.0166
FIRE: 16 00:46:46 -487.818294 0.0126
FIRE: 17 00:46:46 -487.818368 0.0083
FIRE: 18 00:46:46 -487.818429 0.0059
FIRE: 19 00:46:46 -487.818474 0.0055
FIRE: 20 00:46:46 -487.818501 0.0065
FIRE: 21 00:46:46 -487.818515 0.0081
FIRE: 22 00:46:46 -487.818527 0.0091
FIRE: 23 00:46:46 -487.818531 0.0089
FIRE: 24 00:46:47 -487.818538 0.0085
FIRE: 25 00:46:47 -487.818548 0.0079
FIRE: 26 00:46:47 -487.818561 0.0072
FIRE: 27 00:46:47 -487.818575 0.0063
FIRE: 28 00:46:47 -487.818589 0.0054
FIRE: 29 00:46:47 -487.818602 0.0046
FIRE: 30 00:46:47 -487.818616 0.0036
FIRE: 31 00:46:47 -487.818629 0.0029
FIRE: 32 00:46:47 -487.818640 0.0024
FIRE: 33 00:46:47 -487.818648 0.0022
FIRE: 34 00:46:47 -487.818653 0.0031
FIRE: 35 00:46:47 -487.818656 0.0043
FIRE: 36 00:46:47 -487.818660 0.0050
FIRE: 37 00:46:47 -487.818666 0.0049
FIRE: 38 00:46:47 -487.818675 0.0040
FIRE: 39 00:46:47 -487.818686 0.0022
FIRE: 40 00:46:47 -487.818693 0.0013
FIRE: 41 00:46:47 -487.818694 0.0017
FIRE: 42 00:46:47 -487.818694 0.0015
FIRE: 43 00:46:47 -487.818695 0.0013
FIRE: 44 00:46:47 -487.818696 0.0010
Relaxation Completed. Steps: 44
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -1.535138
Iterations: 200
Function evaluations: 415
Current VFE: -1.53513811137
Energy of Supercell: -487.411857442
Unrelaxed Cell Volume: 9976.52798795
Current Relaxed Cell Volume: 9954.59477588
Current Relaxation Volume: 21.9332120699
Current Cell:
[[ 1.91648457e+01 0.00000000e+00 0.00000000e+00]
[-9.58242387e+00 1.65972429e+01 0.00000000e+00]
[ 1.29820214e-04 -5.43783484e-05 3.12955299e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:46:53 -487.818727 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -1.535138
Iterations: 274
Function evaluations: 529
Step Time Energy fmax
FIRE: 0 00:47:01 -487.818727 0.0010
FIRE: 1 00:47:01 -487.818728 0.0009
FIRE: 2 00:47:01 -487.818728 0.0008
FIRE: 3 00:47:01 -487.818729 0.0006
FIRE: 4 00:47:01 -487.818729 0.0004
FIRE: 5 00:47:01 -487.818730 0.0003
FIRE: 6 00:47:01 -487.818730 0.0004
FIRE: 7 00:47:01 -487.818730 0.0004
FIRE: 8 00:47:01 -487.818730 0.0004
FIRE: 9 00:47:01 -487.818730 0.0003
FIRE: 10 00:47:01 -487.818730 0.0003
FIRE: 11 00:47:01 -487.818730 0.0003
FIRE: 12 00:47:01 -487.818730 0.0003
FIRE: 13 00:47:01 -487.818730 0.0003
FIRE: 14 00:47:01 -487.818730 0.0002
FIRE: 15 00:47:01 -487.818730 0.0002
FIRE: 16 00:47:01 -487.818730 0.0002
FIRE: 17 00:47:01 -487.818730 0.0002
FIRE: 18 00:47:01 -487.818730 0.0002
FIRE: 19 00:47:01 -487.818730 0.0002
Optimization terminated successfully.
Current function value: -1.535141
Iterations: 344
Function evaluations: 688
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): -1.53514103461
Vacancy Formation Energy (unrelaxed): 0.581819548404
Unrelaxed Cell Volume: 9976.52798795
Relaxed Cell Volume: 9954.59477588
Relaxation Volume: 21.9332120699
Relaxed Cell Vector:
[19.164842841759956, -9.582420949210384, 16.59724097454901, 7.257639527801488e-08, 9.719967608120084e-07, 31.29553600527534]
Unrelaxed Cell Vector:
[19.0046664813, -9.50233324065, 16.458523963256418, 0.0, 0.0, 31.895417308260004]
Relaxed Cell:
[[ 1.91648428e+01 0.00000000e+00 0.00000000e+00]
[-9.58242095e+00 1.65972410e+01 0.00000000e+00]
[ 7.25763953e-08 9.71996761e-07 3.12955360e+01]]
Unrelaxed Cell:
[[19.00466648 0. 0. ]
[-9.50233324 16.45852396 0. ]
[ 0. 0. 31.89541731]]
Supercell Size:
7
Unrelaxed Cell:
[[ 22.17211089 0. 0. ]
[-11.08605545 19.20161129 0. ]
[ 0. 0. 37.21132019]]
Unrelaxed Cell Vector:
[22.17211089485, -11.086055447425, 19.201611290465824, 0.0, 0.0, 37.21132019297001]
Unrelaxed Cell Energy:
-773.991977327
Energy of Unrelaxed Cell With Vacancy:
-773.991977327
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:47:13 -772.281890 0.3075
FIRE: 1 00:47:13 -772.289499 0.2861
FIRE: 2 00:47:13 -772.302742 0.2451
FIRE: 3 00:47:13 -772.318307 0.1888
FIRE: 4 00:47:14 -772.332639 0.1241
FIRE: 5 00:47:14 -772.343138 0.0831
FIRE: 6 00:47:14 -772.349052 0.0733
FIRE: 7 00:47:14 -772.351393 0.0691
FIRE: 8 00:47:14 -772.351683 0.0666
FIRE: 9 00:47:14 -772.352236 0.0617
FIRE: 10 00:47:14 -772.352997 0.0546
FIRE: 11 00:47:14 -772.353895 0.0456
FIRE: 12 00:47:14 -772.354848 0.0377
FIRE: 13 00:47:14 -772.355772 0.0308
FIRE: 14 00:47:14 -772.356594 0.0245
FIRE: 15 00:47:14 -772.357320 0.0172
FIRE: 16 00:47:14 -772.357863 0.0175
FIRE: 17 00:47:14 -772.358177 0.0297
FIRE: 18 00:47:14 -772.358301 0.0384
FIRE: 19 00:47:14 -772.358322 0.0379
FIRE: 20 00:47:14 -772.358362 0.0369
FIRE: 21 00:47:14 -772.358419 0.0355
FIRE: 22 00:47:14 -772.358492 0.0336
FIRE: 23 00:47:14 -772.358575 0.0313
FIRE: 24 00:47:14 -772.358665 0.0287
FIRE: 25 00:47:14 -772.358759 0.0259
FIRE: 26 00:47:14 -772.358862 0.0225
FIRE: 27 00:47:14 -772.358970 0.0186
FIRE: 28 00:47:14 -772.359076 0.0145
FIRE: 29 00:47:14 -772.359176 0.0105
FIRE: 30 00:47:14 -772.359266 0.0086
FIRE: 31 00:47:14 -772.359348 0.0095
FIRE: 32 00:47:14 -772.359430 0.0097
FIRE: 33 00:47:14 -772.359522 0.0094
FIRE: 34 00:47:14 -772.359626 0.0093
FIRE: 35 00:47:14 -772.359736 0.0077
FIRE: 36 00:47:14 -772.359828 0.0047
FIRE: 37 00:47:14 -772.359877 0.0044
FIRE: 38 00:47:14 -772.359876 0.0063
FIRE: 39 00:47:14 -772.359880 0.0061
FIRE: 40 00:47:14 -772.359888 0.0057
FIRE: 41 00:47:14 -772.359898 0.0050
FIRE: 42 00:47:14 -772.359908 0.0043
FIRE: 43 00:47:14 -772.359918 0.0034
FIRE: 44 00:47:14 -772.359927 0.0024
FIRE: 45 00:47:14 -772.359933 0.0024
FIRE: 46 00:47:14 -772.359939 0.0029
FIRE: 47 00:47:14 -772.359943 0.0033
FIRE: 48 00:47:15 -772.359948 0.0032
FIRE: 49 00:47:15 -772.359954 0.0026
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -2.729931
Iterations: 208
Function evaluations: 439
Current VFE: -2.72993139946
Energy of Supercell: -773.991977327
Unrelaxed Cell Volume: 15842.3569438
Current Relaxed Cell Volume: 15810.8027473
Current Relaxation Volume: 31.5541965091
Current Cell:
[[ 2.23599183e+01 0.00000000e+00 0.00000000e+00]
[-1.11799590e+01 1.93642572e+01 0.00000000e+00]
[-8.45355624e-07 1.06514184e-04 3.65159721e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:47:26 -775.593641 0.0867
FIRE: 1 00:47:26 -775.594310 0.0786
FIRE: 2 00:47:26 -775.595443 0.0642
FIRE: 3 00:47:26 -775.596726 0.0475
FIRE: 4 00:47:26 -775.597882 0.0357
FIRE: 5 00:47:26 -775.598791 0.0345
FIRE: 6 00:47:26 -775.599488 0.0371
FIRE: 7 00:47:26 -775.600040 0.0350
FIRE: 8 00:47:26 -775.600484 0.0252
FIRE: 9 00:47:26 -775.600716 0.0328
FIRE: 10 00:47:26 -775.600744 0.0319
FIRE: 11 00:47:26 -775.600798 0.0301
FIRE: 12 00:47:27 -775.600871 0.0276
FIRE: 13 00:47:27 -775.600957 0.0244
FIRE: 14 00:47:27 -775.601048 0.0206
FIRE: 15 00:47:27 -775.601136 0.0166
FIRE: 16 00:47:27 -775.601216 0.0126
FIRE: 17 00:47:27 -775.601291 0.0083
FIRE: 18 00:47:27 -775.601354 0.0059
FIRE: 19 00:47:27 -775.601402 0.0055
FIRE: 20 00:47:27 -775.601436 0.0066
FIRE: 21 00:47:27 -775.601460 0.0081
FIRE: 22 00:47:27 -775.601483 0.0090
FIRE: 23 00:47:27 -775.601513 0.0084
FIRE: 24 00:47:27 -775.601551 0.0059
FIRE: 25 00:47:27 -775.601587 0.0048
FIRE: 26 00:47:27 -775.601610 0.0050
FIRE: 27 00:47:27 -775.601613 0.0048
FIRE: 28 00:47:27 -775.601620 0.0044
FIRE: 29 00:47:27 -775.601629 0.0038
FIRE: 30 00:47:27 -775.601638 0.0031
FIRE: 31 00:47:27 -775.601647 0.0023
FIRE: 32 00:47:27 -775.601654 0.0016
FIRE: 33 00:47:27 -775.601660 0.0019
FIRE: 34 00:47:27 -775.601664 0.0019
FIRE: 35 00:47:27 -775.601667 0.0014
FIRE: 36 00:47:27 -775.601669 0.0009
Relaxation Completed. Steps: 36
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -2.737981
Iterations: 183
Function evaluations: 394
Current VFE: -2.73798063419
Energy of Supercell: -773.991977327
Unrelaxed Cell Volume: 15842.3569438
Current Relaxed Cell Volume: 15810.7173873
Current Relaxation Volume: 31.6395565021
Current Cell:
[[ 2.23604057e+01 0.00000000e+00 0.00000000e+00]
[-1.11802027e+01 1.93646794e+01 0.00000000e+00]
[-8.68097268e-07 1.06073772e-04 3.65141828e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 00:47:38 -775.601690 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -2.737981
Iterations: 207
Function evaluations: 432
Step Time Energy fmax
FIRE: 0 00:47:55 -775.601690 0.0009
FIRE: 1 00:47:55 -775.601691 0.0009
FIRE: 2 00:47:55 -775.601692 0.0007
FIRE: 3 00:47:55 -775.601693 0.0006
FIRE: 4 00:47:55 -775.601695 0.0005
FIRE: 5 00:47:55 -775.601696 0.0004
FIRE: 6 00:47:56 -775.601696 0.0006
FIRE: 7 00:47:56 -775.601697 0.0008
FIRE: 8 00:47:56 -775.601697 0.0008
FIRE: 9 00:47:56 -775.601698 0.0008
FIRE: 10 00:47:56 -775.601699 0.0006
FIRE: 11 00:47:56 -775.601700 0.0003
FIRE: 12 00:47:56 -775.601701 0.0006
FIRE: 13 00:47:56 -775.601701 0.0007
FIRE: 14 00:47:56 -775.601701 0.0006
FIRE: 15 00:47:56 -775.601701 0.0005
FIRE: 16 00:47:56 -775.601701 0.0004
FIRE: 17 00:47:56 -775.601702 0.0003
FIRE: 18 00:47:56 -775.601702 0.0002
FIRE: 19 00:47:56 -775.601702 0.0002
Optimization terminated successfully.
Current function value: -2.737993
Iterations: 275
Function evaluations: 580
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): -2.73799253613
Vacancy Formation Energy (unrelaxed): 0.581819548406
Unrelaxed Cell Volume: 15842.3569438
Relaxed Cell Volume: 15810.7173873
Relaxation Volume: 31.6395565021
Relaxed Cell Vector:
[22.360404077887956, -11.180201736866755, 19.364677731456474, -8.482218463555425e-07, 1.4082954291170896e-06, 36.51418566528205]
Unrelaxed Cell Vector:
[22.17211089485, -11.086055447425, 19.201611290465824, 0.0, 0.0, 37.21132019297001]
Relaxed Cell:
[[ 2.23604041e+01 0.00000000e+00 0.00000000e+00]
[-1.11802017e+01 1.93646777e+01 0.00000000e+00]
[-8.48221846e-07 1.40829543e-06 3.65141857e+01]]
Unrelaxed Cell:
[[ 22.17211089 0. 0. ]
[-11.08605545 19.20161129 0. ]
[ 0. 0. 37.21132019]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[0.5818195484037574, 0.5818195484040416, 0.581819548406429]
Formation Energy By Size:
[-0.6719414026129584, -1.5351410346112857, -2.7379925361253754]
Relaxation Volume By Size:
[14.9420773374477, 21.933212069938236, 31.639556502086634]
[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: [0.58181955 0.58181955]
Fitting Results: (array([ 5.81819548e-01, -8.43191408e-11]), 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: [-0.6719414 -1.53514103]
Fitting Results: (array([ -2.72085481, 256.11417653]), 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: [14.94207734 21.93321207]
Fitting Results: (array([ 31.53641912, -2074.29272283]), 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: [0.58181955 0.58181955]
Fitting Results: (array([ 5.81819548e-01, -1.39278591e-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: [-1.53514103 -2.73799254]
Fitting Results: (array([ -4.78378722, 701.70757515]), 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: [21.93321207 31.6395565 ]
Fitting Results: (array([ 48.14798483, -5662.39091566]), 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: [0.58181955 0.58181955 0.58181955]
Fitting Results: (array([ 5.81819548e-01, -4.64088521e-10]), array([1.42330941e-24]), 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: [-0.6719414 -1.53514103 -2.73799254]
Fitting Results: (array([ -3.6456624, 385.4538955]), array([0.16506471]), 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: [14.94207734 21.93321207 31.6395565 ]
Fitting Results: (array([ 38.98334369, -3115.78843025]), array([10.70299645]), 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: [0.58181955 0.58181955 0.58181955]
Fitting Results: (array([ 5.81819548e-01, -8.41039791e-09, 3.38752271e-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: [-0.6719414 -1.53514103 -2.73799254]
Fitting Results: (array([-6.94653893e+00, 3.09154822e+03, -1.15361176e+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: [14.94207734 21.93321207 31.6395565 ]
Fitting Results: (array([ 6.55633360e+01, -2.49063539e+04, 9.28934830e+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: [0.58181955 0.58181955 0.58181955]
Fitting Results: (array([ 5.81819548e-01, -4.59401088e-09, 7.94122177e-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: [-0.6719414 -1.53514103 -2.73799254]
Fitting Results: (array([-6.35308671e+00, 1.79188786e+03, -2.70436175e+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: [14.94207734 21.93321207 31.6395565 ]
Fitting Results: (array([ 6.07846188e+01, -1.44409633e+04, 2.17766141e+05]), 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: [0.58181955 0.58181955 0.58181955]
Fitting Results: (array([ 5.81819548e-01, -3.33441006e-09, 2.57340967e-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: [-0.6719414 -1.53514103 -2.73799254]
Fitting Results: (array([-5.96666130e+00, 1.36293419e+03, -8.76367751e+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: [14.94207734 21.93321207 31.6395565 ]
Fitting Results: (array([ 5.76729652e+01, -1.09868549e+04, 7.05686743e+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:
[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([0.5818195484044321, 0.5818195484104897]) list([0.5818195484071478])
list([0.5818195484168401]) list([0.5818195484150978])
list([0.5818195484139631])]
Formation Energy Fits By Size:
[list([-2.7208548148287672, -4.783787215865875])
list([-3.645662400986143]) list([-6.946538926630578])
list([-6.353086710713151]) list([-5.966661299029347])]
Relaxation Volume Fits By Size:
[list([31.53641912006259, 48.14798482763037]) list([38.98334369043976])
list([65.56333597266108]) list([60.78461880574951])
list([57.67296516453845])]
[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" 0.5818195484104897
"source-unit" "eV"
"source-std-uncert-value" 1.1901936545656884e-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" 3.16744441355
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.16744441355
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.315902884710001
"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" 1.1282681885224453
"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" 3.16744441355
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.16744441355
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.315902884710001
"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" -4.783787215865875
"source-unit" "eV"
"source-std-uncert-value" 2.1627517107974525
}
"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" 3.16744441355
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.16744441355
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.315902884710001
"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" 1.1282681885224453
"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" 3.16744441355
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.16744441355
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.315902884710001
"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" 48.14798482763037
"source-unit" "angstrom^3"
"source-std-uncert-value" 17.415351191722937
}
"host-cauchy-stress" {
"source-value" [
0
0
0
0
0
0
]
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]