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_MendelevAckland_2007v3_Zr__MO_004835508849_000 [3.234055244384789, 5.167650199630014]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[16.17027622 0. 0. ]
[-8.08513811 14.00386999 0. ]
[ 0. 0. 25.838251 ]]
Unrelaxed Cell Vector:
[16.170276221923945, -8.085138110961973, 14.00386999439759, 0.0, 0.0, 25.83825099815007]
Unrelaxed Cell Energy:
-1658.6772988046953
Energy of Unrelaxed Cell With Vacancy:
-1658.6772988046953
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:04 -1650.280576* 0.2402
FIRE: 1 15:49:04 -1650.286664* 0.2279
FIRE: 2 15:49:04 -1650.297645* 0.2040
FIRE: 3 15:49:04 -1650.311392* 0.1700
FIRE: 4 15:49:04 -1650.325316* 0.1277
FIRE: 5 15:49:04 -1650.336937* 0.0799
FIRE: 6 15:49:04 -1650.344466* 0.0300
FIRE: 7 15:49:04 -1650.347349* 0.0325
FIRE: 8 15:49:04 -1650.346357* 0.0575
FIRE: 9 15:49:04 -1650.346527* 0.0563
FIRE: 10 15:49:04 -1650.346853* 0.0541
FIRE: 11 15:49:04 -1650.347311* 0.0508
FIRE: 12 15:49:04 -1650.347867* 0.0465
FIRE: 13 15:49:04 -1650.348478* 0.0414
FIRE: 14 15:49:04 -1650.349101* 0.0354
FIRE: 15 15:49:04 -1650.349691* 0.0289
FIRE: 16 15:49:04 -1650.350258* 0.0211
FIRE: 17 15:49:04 -1650.350735* 0.0123
FIRE: 18 15:49:04 -1650.351048* 0.0092
FIRE: 19 15:49:04 -1650.351158* 0.0120
FIRE: 20 15:49:04 -1650.351164* 0.0119
FIRE: 21 15:49:04 -1650.351176* 0.0116
FIRE: 22 15:49:04 -1650.351194* 0.0113
FIRE: 23 15:49:04 -1650.351216* 0.0108
FIRE: 24 15:49:04 -1650.351243* 0.0103
FIRE: 25 15:49:04 -1650.351273* 0.0096
FIRE: 26 15:49:04 -1650.351306* 0.0089
FIRE: 27 15:49:04 -1650.351344* 0.0080
FIRE: 28 15:49:04 -1650.351386* 0.0069
FIRE: 29 15:49:04 -1650.351433* 0.0057
FIRE: 30 15:49:04 -1650.351481* 0.0043
FIRE: 31 15:49:04 -1650.351531* 0.0037
FIRE: 32 15:49:04 -1650.351579* 0.0035
FIRE: 33 15:49:04 -1650.351627* 0.0038
FIRE: 34 15:49:04 -1650.351676* 0.0042
FIRE: 35 15:49:04 -1650.351726* 0.0043
FIRE: 36 15:49:04 -1650.351779* 0.0036
FIRE: 37 15:49:04 -1650.351827* 0.0025
FIRE: 38 15:49:04 -1650.351859* 0.0014
FIRE: 39 15:49:04 -1650.351861* 0.0021
FIRE: 40 15:49:04 -1650.351862* 0.0020
FIRE: 41 15:49:04 -1650.351863* 0.0019
FIRE: 42 15:49:04 -1650.351864* 0.0017
FIRE: 43 15:49:04 -1650.351865* 0.0014
FIRE: 44 15:49:04 -1650.351866* 0.0011
FIRE: 45 15:49:04 -1650.351867* 0.0008
Relaxation Completed. Steps: 45
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686649
Iterations: 188
Function evaluations: 410
Current VFE: 1.686649342005012
Energy of Supercell: -1658.6772988046953
Unrelaxed Cell Volume: 5850.980109007777
Current Relaxed Cell Volume: 5842.237421333368
Current Relaxation Volume: 8.742687674409353
Current Cell:
[[ 1.61616631e+01 0.00000000e+00 0.00000000e+00]
[-8.08083110e+00 1.39964105e+01 0.00000000e+00]
[ 6.74165885e-05 9.40209823e-05 2.58271498e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:06 -1650.355940* 0.0032
FIRE: 1 15:49:06 -1650.355942* 0.0030
FIRE: 2 15:49:06 -1650.355944* 0.0026
FIRE: 3 15:49:06 -1650.355947* 0.0021
FIRE: 4 15:49:06 -1650.355950* 0.0014
FIRE: 5 15:49:06 -1650.355952* 0.0006
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686638
Iterations: 259
Function evaluations: 508
Current VFE: 1.6866378345830526
Energy of Supercell: -1658.6772988046953
Unrelaxed Cell Volume: 5850.980109007777
Current Relaxed Cell Volume: 5842.221025494665
Current Relaxation Volume: 8.759083513112273
Current Cell:
[[ 1.61616437e+01 0.00000000e+00 0.00000000e+00]
[-8.08082219e+00 1.39963931e+01 0.00000000e+00]
[ 9.09604921e-05 3.41034382e-05 2.58271403e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:09 -1650.355952* 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686638
Iterations: 262
Function evaluations: 505
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:12 -1650.355952* 0.0006
FIRE: 1 15:49:12 -1650.355952* 0.0006
FIRE: 2 15:49:12 -1650.355952* 0.0006
FIRE: 3 15:49:12 -1650.355952* 0.0005
FIRE: 4 15:49:12 -1650.355953* 0.0004
FIRE: 5 15:49:12 -1650.355953* 0.0004
FIRE: 6 15:49:12 -1650.355954* 0.0003
FIRE: 7 15:49:12 -1650.355954* 0.0002
FIRE: 8 15:49:12 -1650.355954* 0.0002
FIRE: 9 15:49:12 -1650.355954* 0.0002
FIRE: 10 15:49:12 -1650.355954* 0.0002
FIRE: 11 15:49:12 -1650.355954* 0.0002
FIRE: 12 15:49:12 -1650.355954* 0.0002
FIRE: 13 15:49:12 -1650.355954* 0.0002
FIRE: 14 15:49:12 -1650.355954* 0.0002
FIRE: 15 15:49:12 -1650.355954* 0.0002
FIRE: 16 15:49:12 -1650.355954* 0.0002
FIRE: 17 15:49:12 -1650.355955* 0.0001
FIRE: 18 15:49:12 -1650.355955* 0.0001
FIRE: 19 15:49:12 -1650.355955* 0.0001
FIRE: 20 15:49:12 -1650.355955* 0.0000
Optimization terminated successfully.
Current function value: 1.686635
Iterations: 270
Function evaluations: 577
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 1.6866350360216984
Vacancy Formation Energy (unrelaxed): 1.7620138692288947
Unrelaxed Cell Volume: 5850.980109007777
Relaxed Cell Volume: 5842.221025494665
Relaxation Volume: 8.759083513112273
Relaxed Cell Vector:
[16.16163026948224, -8.080814770787379, 13.996383135880077, 8.546031827575412e-06, 4.974523632429385e-05, 25.82715781676407]
Unrelaxed Cell Vector:
[16.170276221923945, -8.085138110961973, 14.00386999439759, 0.0, 0.0, 25.83825099815007]
Relaxed Cell:
[[ 1.61616303e+01 0.00000000e+00 0.00000000e+00]
[-8.08081477e+00 1.39963831e+01 0.00000000e+00]
[ 8.54603183e-06 4.97452363e-05 2.58271578e+01]]
Unrelaxed Cell:
[[16.17027622 0. 0. ]
[-8.08513811 14.00386999 0. ]
[ 0. 0. 25.838251 ]]
Supercell Size:
6
Unrelaxed Cell:
[[19.40433147 0. 0. ]
[-9.70216573 16.80464399 0. ]
[ 0. 0. 31.0059012 ]]
Unrelaxed Cell Vector:
[19.404331466308733, -9.702165733154366, 16.80464399327711, 0.0, 0.0, 31.005901197780084]
Unrelaxed Cell Energy:
-2866.194372334869
Energy of Unrelaxed Cell With Vacancy:
-2866.194372334869
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:15 -2857.797649* 0.2402
FIRE: 1 15:49:15 -2857.803737* 0.2279
FIRE: 2 15:49:15 -2857.814719* 0.2040
FIRE: 3 15:49:15 -2857.828473* 0.1700
FIRE: 4 15:49:15 -2857.842418* 0.1277
FIRE: 5 15:49:15 -2857.854102* 0.0799
FIRE: 6 15:49:15 -2857.861783* 0.0301
FIRE: 7 15:49:15 -2857.864987* 0.0323
FIRE: 8 15:49:15 -2857.864573* 0.0569
FIRE: 9 15:49:15 -2857.864759* 0.0558
FIRE: 10 15:49:15 -2857.865116* 0.0534
FIRE: 11 15:49:15 -2857.865618* 0.0500
FIRE: 12 15:49:15 -2857.866226* 0.0456
FIRE: 13 15:49:15 -2857.866894* 0.0402
FIRE: 14 15:49:15 -2857.867572* 0.0341
FIRE: 15 15:49:15 -2857.868213* 0.0273
FIRE: 16 15:49:15 -2857.868824* 0.0192
FIRE: 17 15:49:15 -2857.869328* 0.0100
FIRE: 18 15:49:15 -2857.869640* 0.0066
FIRE: 19 15:49:15 -2857.869713* 0.0124
FIRE: 20 15:49:15 -2857.869719* 0.0123
FIRE: 21 15:49:15 -2857.869731* 0.0120
FIRE: 22 15:49:15 -2857.869749* 0.0117
FIRE: 23 15:49:15 -2857.869771* 0.0112
FIRE: 24 15:49:15 -2857.869798* 0.0106
FIRE: 25 15:49:15 -2857.869829* 0.0099
FIRE: 26 15:49:15 -2857.869862* 0.0091
FIRE: 27 15:49:15 -2857.869900* 0.0082
FIRE: 28 15:49:15 -2857.869944* 0.0070
FIRE: 29 15:49:15 -2857.869991* 0.0057
FIRE: 30 15:49:15 -2857.870042* 0.0042
FIRE: 31 15:49:15 -2857.870094* 0.0027
FIRE: 32 15:49:15 -2857.870147* 0.0027
FIRE: 33 15:49:15 -2857.870199* 0.0033
FIRE: 34 15:49:15 -2857.870255* 0.0041
FIRE: 35 15:49:15 -2857.870315* 0.0046
FIRE: 36 15:49:15 -2857.870381* 0.0045
FIRE: 37 15:49:15 -2857.870450* 0.0035
FIRE: 38 15:49:15 -2857.870512* 0.0018
FIRE: 39 15:49:15 -2857.870551* 0.0013
FIRE: 40 15:49:15 -2857.870560* 0.0027
FIRE: 41 15:49:15 -2857.870561* 0.0025
FIRE: 42 15:49:15 -2857.870563* 0.0023
FIRE: 43 15:49:15 -2857.870566* 0.0020
FIRE: 44 15:49:15 -2857.870569* 0.0016
FIRE: 45 15:49:15 -2857.870572* 0.0011
FIRE: 46 15:49:15 -2857.870574* 0.0008
Relaxation Completed. Steps: 46
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686722
Iterations: 204
Function evaluations: 426
Current VFE: 1.6867224600568989
Energy of Supercell: -2866.194372334869
Unrelaxed Cell Volume: 10110.49362836543
Current Relaxed Cell Volume: 10101.714563393822
Current Relaxation Volume: 8.779064971608022
Current Cell:
[[ 1.93982889e+01 0.00000000e+00 0.00000000e+00]
[-9.69914473e+00 1.67994106e+01 0.00000000e+00]
[ 7.97968535e-05 6.51943519e-05 3.09982819e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:18 -2857.872941* 0.0019
FIRE: 1 15:49:18 -2857.872941* 0.0017
FIRE: 2 15:49:18 -2857.872943* 0.0015
FIRE: 3 15:49:18 -2857.872944* 0.0011
FIRE: 4 15:49:18 -2857.872946* 0.0007
Relaxation Completed. Steps: 4
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686717
Iterations: 329
Function evaluations: 611
Current VFE: 1.6867170959003488
Energy of Supercell: -2866.194372334869
Unrelaxed Cell Volume: 10110.49362836543
Current Relaxed Cell Volume: 10101.70690901782
Current Relaxation Volume: 8.786719347610415
Current Cell:
[[ 1.93982810e+01 0.00000000e+00 0.00000000e+00]
[-9.69913899e+00 1.67994067e+01 0.00000000e+00]
[ 4.18643775e-07 -1.58183536e-06 3.09982783e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:23 -2857.872946* 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686717
Iterations: 155
Function evaluations: 351
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:25 -2857.872946* 0.0007
FIRE: 1 15:49:25 -2857.872946* 0.0007
FIRE: 2 15:49:25 -2857.872947* 0.0006
FIRE: 3 15:49:25 -2857.872947* 0.0005
FIRE: 4 15:49:25 -2857.872948* 0.0004
FIRE: 5 15:49:25 -2857.872948* 0.0003
FIRE: 6 15:49:25 -2857.872949* 0.0002
FIRE: 7 15:49:25 -2857.872949* 0.0003
FIRE: 8 15:49:25 -2857.872949* 0.0003
FIRE: 9 15:49:25 -2857.872949* 0.0003
FIRE: 10 15:49:25 -2857.872949* 0.0002
FIRE: 11 15:49:25 -2857.872949* 0.0002
FIRE: 12 15:49:25 -2857.872949* 0.0002
FIRE: 13 15:49:25 -2857.872949* 0.0002
FIRE: 14 15:49:25 -2857.872949* 0.0002
FIRE: 15 15:49:25 -2857.872949* 0.0001
FIRE: 16 15:49:25 -2857.872949* 0.0001
FIRE: 17 15:49:25 -2857.872949* 0.0001
FIRE: 18 15:49:25 -2857.872949* 0.0001
FIRE: 19 15:49:25 -2857.872949* 0.0000
FIRE: 20 15:49:25 -2857.872949* 0.0001
Optimization terminated successfully.
Current function value: 1.686714
Iterations: 206
Function evaluations: 468
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 1.686713762745967
Vacancy Formation Energy (unrelaxed): 1.7620138692186629
Unrelaxed Cell Volume: 10110.49362836543
Relaxed Cell Volume: 10101.70690901782
Relaxation Volume: 8.786719347610415
Relaxed Cell Vector:
[19.398279044051904, -9.699138372683336, 16.799402339351055, 4.1530471270200525e-07, -1.631382592624293e-06, 30.99827912189361]
Unrelaxed Cell Vector:
[19.404331466308733, -9.702165733154366, 16.80464399327711, 0.0, 0.0, 31.005901197780084]
Relaxed Cell:
[[ 1.93982790e+01 0.00000000e+00 0.00000000e+00]
[-9.69913837e+00 1.67994023e+01 0.00000000e+00]
[ 4.15304713e-07 -1.63138259e-06 3.09982791e+01]]
Unrelaxed Cell:
[[19.40433147 0. 0. ]
[-9.70216573 16.80464399 0. ]
[ 0. 0. 31.0059012 ]]
Supercell Size:
7
Unrelaxed Cell:
[[ 22.63838671 0. 0. ]
[-11.31919336 19.60541799 0. ]
[ 0. 0. 36.1735514 ]]
Unrelaxed Cell Vector:
[22.638386710693524, -11.319193355346762, 19.605417992156628, 0.0, 0.0, 36.173551397410094]
Unrelaxed Cell Energy:
-4551.410507919803
Energy of Unrelaxed Cell With Vacancy:
-4551.410507919803
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:29 -4543.013785* 0.2402
FIRE: 1 15:49:29 -4543.019873* 0.2279
FIRE: 2 15:49:29 -4543.030855* 0.2040
FIRE: 3 15:49:29 -4543.044608* 0.1700
FIRE: 4 15:49:29 -4543.058554* 0.1277
FIRE: 5 15:49:29 -4543.070241* 0.0799
FIRE: 6 15:49:29 -4543.077936* 0.0301
FIRE: 7 15:49:29 -4543.081181* 0.0322
FIRE: 8 15:49:29 -4543.080880* 0.0570
FIRE: 9 15:49:29 -4543.081074* 0.0558
FIRE: 10 15:49:29 -4543.081447* 0.0534
FIRE: 11 15:49:29 -4543.081973* 0.0500
FIRE: 12 15:49:29 -4543.082612* 0.0455
FIRE: 13 15:49:29 -4543.083318* 0.0401
FIRE: 14 15:49:29 -4543.084041* 0.0340
FIRE: 15 15:49:29 -4543.084731* 0.0271
FIRE: 16 15:49:29 -4543.085400* 0.0190
FIRE: 17 15:49:29 -4543.085972* 0.0098
FIRE: 18 15:49:29 -4543.086358* 0.0055
FIRE: 19 15:49:29 -4543.086503* 0.0122
FIRE: 20 15:49:29 -4543.086509* 0.0121
FIRE: 21 15:49:29 -4543.086522* 0.0119
FIRE: 22 15:49:29 -4543.086540* 0.0115
FIRE: 23 15:49:29 -4543.086564* 0.0110
FIRE: 24 15:49:29 -4543.086592* 0.0105
FIRE: 25 15:49:29 -4543.086624* 0.0098
FIRE: 26 15:49:29 -4543.086659* 0.0090
FIRE: 27 15:49:29 -4543.086700* 0.0081
FIRE: 28 15:49:29 -4543.086747* 0.0070
FIRE: 29 15:49:29 -4543.086799* 0.0057
FIRE: 30 15:49:29 -4543.086855* 0.0042
FIRE: 31 15:49:29 -4543.086914* 0.0032
FIRE: 32 15:49:29 -4543.086974* 0.0028
FIRE: 33 15:49:29 -4543.087035* 0.0032
FIRE: 34 15:49:29 -4543.087099* 0.0035
FIRE: 35 15:49:29 -4543.087168* 0.0039
FIRE: 36 15:49:29 -4543.087240* 0.0038
FIRE: 37 15:49:29 -4543.087313* 0.0029
FIRE: 38 15:49:29 -4543.087376* 0.0018
FIRE: 39 15:49:29 -4543.087420* 0.0014
FIRE: 40 15:49:29 -4543.087443* 0.0024
FIRE: 41 15:49:29 -4543.087453* 0.0027
FIRE: 42 15:49:29 -4543.087456* 0.0025
FIRE: 43 15:49:29 -4543.087461* 0.0023
FIRE: 44 15:49:29 -4543.087468* 0.0020
FIRE: 45 15:49:29 -4543.087476* 0.0016
FIRE: 46 15:49:29 -4543.087483* 0.0014
FIRE: 47 15:49:29 -4543.087490* 0.0012
FIRE: 48 15:49:29 -4543.087496* 0.0010
Relaxation Completed. Steps: 48
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686808
Iterations: 171
Function evaluations: 397
Current VFE: 1.686808259083591
Energy of Supercell: -4551.410507919803
Unrelaxed Cell Volume: 16055.089419117327
Current Relaxed Cell Volume: 16046.288798521628
Current Relaxation Volume: 8.800620595699002
Current Cell:
[[ 2.26339207e+01 0.00000000e+00 0.00000000e+00]
[-1.13169624e+01 1.96015509e+01 0.00000000e+00]
[ 1.56833303e-05 1.09831963e-04 3.61679905e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:33 -4543.088990* 0.0013
FIRE: 1 15:49:33 -4543.088991* 0.0013
FIRE: 2 15:49:33 -4543.088993* 0.0012
FIRE: 3 15:49:33 -4543.088995* 0.0010
FIRE: 4 15:49:34 -4543.088997* 0.0008
Relaxation Completed. Steps: 4
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686802
Iterations: 223
Function evaluations: 452
Current VFE: 1.686801904085769
Energy of Supercell: -4551.410507919803
Unrelaxed Cell Volume: 16055.089419117327
Current Relaxed Cell Volume: 16046.286369527392
Current Relaxation Volume: 8.803049589934744
Current Cell:
[[ 2.26339179e+01 0.00000000e+00 0.00000000e+00]
[-1.13169593e+01 1.96015501e+01 0.00000000e+00]
[ 1.96832747e-05 1.03557304e-06 3.61679908e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:38 -4543.088997* 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.686802
Iterations: 155
Function evaluations: 346
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 15:49:42 -4543.088997* 0.0008
FIRE: 1 15:49:42 -4543.088997* 0.0008
FIRE: 2 15:49:42 -4543.088998* 0.0008
FIRE: 3 15:49:42 -4543.088999* 0.0007
FIRE: 4 15:49:42 -4543.089001* 0.0006
FIRE: 5 15:49:42 -4543.089002* 0.0005
FIRE: 6 15:49:42 -4543.089004* 0.0005
FIRE: 7 15:49:42 -4543.089005* 0.0003
FIRE: 8 15:49:42 -4543.089007* 0.0002
FIRE: 9 15:49:42 -4543.089008* 0.0002
FIRE: 10 15:49:42 -4543.089009* 0.0001
FIRE: 11 15:49:42 -4543.089009* 0.0002
FIRE: 12 15:49:42 -4543.089009* 0.0002
FIRE: 13 15:49:42 -4543.089009* 0.0002
FIRE: 14 15:49:42 -4543.089009* 0.0002
FIRE: 15 15:49:42 -4543.089009* 0.0001
FIRE: 16 15:49:42 -4543.089009* 0.0001
FIRE: 17 15:49:42 -4543.089009* 0.0001
FIRE: 18 15:49:42 -4543.089009* 0.0001
FIRE: 19 15:49:42 -4543.089009* 0.0001
FIRE: 20 15:49:42 -4543.089009* 0.0001
Optimization terminated successfully.
Current function value: 1.686790
Iterations: 201
Function evaluations: 486
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 1.6867896981520971
Vacancy Formation Energy (unrelaxed): 1.7620138692209366
Unrelaxed Cell Volume: 16055.089419117327
Relaxed Cell Volume: 16046.286369527392
Relaxation Volume: 8.803049589934744
Relaxed Cell Vector:
[22.633920346244203, -11.316959666107357, 19.601550004308322, 1.904424872844438e-05, 1.075315170540199e-06, 36.16798749707982]
Unrelaxed Cell Vector:
[22.638386710693524, -11.319193355346762, 19.605417992156628, 0.0, 0.0, 36.173551397410094]
Relaxed Cell:
[[ 2.26339203e+01 0.00000000e+00 0.00000000e+00]
[-1.13169597e+01 1.96015500e+01 0.00000000e+00]
[ 1.90442487e-05 1.07531517e-06 3.61679875e+01]]
Unrelaxed Cell:
[[ 22.63838671 0. 0. ]
[-11.31919336 19.60541799 0. ]
[ 0. 0. 36.1735514 ]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[1.7620138692288947, 1.7620138692186629, 1.7620138692209366]
Formation Energy By Size:
[1.6866350360216984, 1.686713762745967, 1.6867896981520971]
Relaxation Volume By Size:
[8.759083513112273, 8.786719347610415, 8.803049589934744]
[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: [1.76201387 1.76201387]
Fitting Results: (array([1.76201387e+00, 3.03576859e-09]), 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: [1.68663504 1.68671376]
Fitting Results: (array([ 1.6868219 , -0.02335848]), 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: [8.75908351 8.78671935]
Fitting Results: (array([ 8.82468066, -8.1996432 ]), 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: [1.76201387 1.76201387]
Fitting Results: (array([ 1.76201387e+00, -1.32665468e-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: [1.68671376 1.6867897 ]
Fitting Results: (array([ 1.68691885, -0.04429844]), 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: [8.78671935 8.80304959]
Fitting Results: (array([ 8.83082386, -9.52657475]), 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: [1.76201387 1.76201387 1.76201387]
Fitting Results: (array([1.76201387e+00, 1.76958956e-09]), array([1.58194162e-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: [1.68663504 1.68671376 1.6867897 ]
Fitting Results: (array([ 1.68686536, -0.0294366 ]), array([3.64526121e-10]), 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: [8.75908351 8.78671935 8.80304959]
Fitting Results: (array([ 8.82743464, -8.58480365]), array([1.46377317e-06]), 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: [1.76201387 1.76201387 1.76201387]
Fitting Results: (array([ 1.76201387e+00, -2.47221842e-08, 1.12934799e-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: [1.68663504 1.68671376 1.6867897 ]
Fitting Results: (array([ 1.68702048, -0.15660527, 0.54212181]), 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: [8.75908351 8.78671935 8.80304959]
Fitting Results: (array([ 8.83726431, -16.64327565, 34.35337791]), 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: [1.76201387 1.76201387 1.76201387]
Fitting Results: (array([ 1.76201387e+00, -1.19989366e-08, 2.64748124e-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: [1.68663504 1.68671376 1.6867897 ]
Fitting Results: (array([ 1.68699259, -0.09552976, 1.27087253]), 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: [8.75908351 8.78671935 8.80304959]
Fitting Results: (array([ 8.83549707, -12.7730201 , 80.53312574]), 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: [1.76201387 1.76201387 1.76201387]
Fitting Results: (array([ 1.76201387e+00, -7.79962113e-09, 8.57935216e-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: [1.68663504 1.68671376 1.6867897 ]
Fitting Results: (array([ 1.68697444, -0.07537175, 4.11835325]), 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: [8.75908351 8.78671935 8.80304959]
Fitting Results: (array([ 8.83434634, -11.49563995, 260.97334915]), 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:
[[1.7620138692046083, 1.7620138692248042], [1.7620138692136622], [1.7620138692459761], [1.7620138692401666], [1.7620138692363838]]
Formation Energy Fits By Size:
[[1.6868219038507317, 1.6869188481341768], [1.6868653637375994], [1.6870204832700475], [1.6869925949108353], [1.6869744354526672]]
Relaxation Volume Fits By Size:
[[8.82468065873424, 8.83082386034463], [8.82743464109921], [8.837264313645843], [8.835497073669059], [8.83434633833224]]
[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" 1.7620138692248042
"source-unit" "eV"
"source-std-uncert-value" 1.2205933671812262e-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" 3.234055244384789
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.234055244384789
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.167650199630014
"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" 6.634709195217875
"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" 3.234055244384789
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.234055244384789
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.167650199630014
"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" [
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]
}
"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" 1.6869188481341768
"source-unit" "eV"
"source-std-uncert-value" 0.00010236545149734033
}
"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" 3.234055244384789
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.234055244384789
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.167650199630014
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
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"source-unit" "degree"
}
"host-gamma" {
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"source-unit" "degree"
}
"host-space-group" {
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}
"host-wyckoff-multiplicity-and-letter" {
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}
"host-wyckoff-coordinates" {
"source-value" [
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]
]
}
"host-wyckoff-species" {
"source-value" [
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]
}
"reservoir-cohesive-potential-energy" {
"source-value" 6.634709195217875
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
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]
}
"reservoir-cauchy-stress" {
"source-value" [
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0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 3.234055244384789
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 3.234055244384789
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.167650199630014
"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" [
[
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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" 8.83082386034463
"source-unit" "angstrom^3"
"source-std-uncert-value" 0.006441624080949772
}
"host-cauchy-stress" {
"source-value" [
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0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
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]
}
"host-a" {
"source-value" 3.234055244384789
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.234055244384789
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.167650199630014
"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"
]
}
}
]