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: Si diamond Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 [5.42939171195]
CELL_SIZE_MIN: 3
CELL_SIZE_MAX: 5
Smallest System Size: 216
Largest System Size: 1000
[Calculation]
Supercell Size:
3
Unrelaxed Cell:
[[16.28817514 0. 0. ]
[ 0. 16.28817514 0. ]
[ 0. 0. 16.28817514]]
Unrelaxed Cell Vector:
[16.28817513585, 0.0, 16.28817513585, 0.0, 0.0, 16.28817513585]
Unrelaxed Cell Energy:
-998.859113998
Energy of Unrelaxed Cell With Vacancy:
-998.859113998
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:07 -991.074203 0.2110
FIRE: 1 22:16:07 -991.080235 0.1749
FIRE: 2 22:16:07 -991.087604 0.1098
FIRE: 3 22:16:07 -991.091101 0.0577
FIRE: 4 22:16:07 -991.090135 0.0918
FIRE: 5 22:16:07 -991.090517 0.0857
FIRE: 6 22:16:07 -991.091182 0.0738
FIRE: 7 22:16:07 -991.091963 0.0571
FIRE: 8 22:16:07 -991.092669 0.0367
FIRE: 9 22:16:07 -991.093142 0.0220
FIRE: 10 22:16:07 -991.093315 0.0200
FIRE: 11 22:16:07 -991.093261 0.0258
FIRE: 12 22:16:07 -991.093272 0.0254
FIRE: 13 22:16:07 -991.093295 0.0244
FIRE: 14 22:16:07 -991.093327 0.0231
FIRE: 15 22:16:07 -991.093367 0.0216
FIRE: 16 22:16:07 -991.093412 0.0202
FIRE: 17 22:16:07 -991.093460 0.0186
FIRE: 18 22:16:07 -991.093507 0.0168
FIRE: 19 22:16:07 -991.093556 0.0146
FIRE: 20 22:16:07 -991.093602 0.0120
FIRE: 21 22:16:07 -991.093644 0.0091
FIRE: 22 22:16:07 -991.093676 0.0087
FIRE: 23 22:16:07 -991.093701 0.0109
FIRE: 24 22:16:07 -991.093724 0.0124
FIRE: 25 22:16:07 -991.093753 0.0127
FIRE: 26 22:16:07 -991.093793 0.0116
FIRE: 27 22:16:07 -991.093844 0.0097
FIRE: 28 22:16:07 -991.093896 0.0061
FIRE: 29 22:16:07 -991.093929 0.0036
FIRE: 30 22:16:07 -991.093933 0.0052
FIRE: 31 22:16:07 -991.093935 0.0050
FIRE: 32 22:16:07 -991.093938 0.0045
FIRE: 33 22:16:07 -991.093942 0.0038
FIRE: 34 22:16:07 -991.093947 0.0030
FIRE: 35 22:16:07 -991.093951 0.0020
FIRE: 36 22:16:07 -991.093954 0.0019
FIRE: 37 22:16:07 -991.093956 0.0022
FIRE: 38 22:16:07 -991.093957 0.0024
FIRE: 39 22:16:07 -991.093958 0.0025
FIRE: 40 22:16:07 -991.093959 0.0023
FIRE: 41 22:16:07 -991.093961 0.0024
FIRE: 42 22:16:07 -991.093964 0.0020
FIRE: 43 22:16:07 -991.093966 0.0012
FIRE: 44 22:16:07 -991.093967 0.0010
FIRE: 45 22:16:07 -991.093967 0.0010
Relaxation Completed. Steps: 45
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140432
Iterations: 431
Function evaluations: 762
Current VFE: 3.14043245712
Energy of Supercell: -998.859113998
Unrelaxed Cell Volume: 4321.32859144
Current Relaxed Cell Volume: 4319.05534177
Current Relaxation Volume: 2.27324966633
Current Cell:
[[ 1.62853187e+01 0.00000000e+00 0.00000000e+00]
[ 4.42371219e-07 1.62853179e+01 0.00000000e+00]
[-7.07736236e-08 -2.03644306e-07 1.62853188e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:10 -991.094334 0.0037
FIRE: 1 22:16:10 -991.094335 0.0035
FIRE: 2 22:16:10 -991.094336 0.0030
FIRE: 3 22:16:10 -991.094337 0.0024
FIRE: 4 22:16:10 -991.094339 0.0017
FIRE: 5 22:16:10 -991.094340 0.0010
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140426
Iterations: 150
Function evaluations: 328
Current VFE: 3.14042591828
Energy of Supercell: -998.859113998
Unrelaxed Cell Volume: 4321.32859144
Current Relaxed Cell Volume: 4319.03099265
Current Relaxation Volume: 2.29759879269
Current Cell:
[[ 1.62852878e+01 0.00000000e+00 0.00000000e+00]
[ 4.54237462e-07 1.62852880e+01 0.00000000e+00]
[-7.04218506e-08 -2.02983017e-07 1.62852879e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:11 -991.094340 0.0010
FIRE: 1 22:16:11 -991.094341 0.0011
FIRE: 2 22:16:11 -991.094341 0.0011
FIRE: 3 22:16:11 -991.094341 0.0011
FIRE: 4 22:16:11 -991.094342 0.0011
FIRE: 5 22:16:11 -991.094342 0.0010
FIRE: 6 22:16:11 -991.094343 0.0008
Relaxation Completed. Steps: 6
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140423
Iterations: 137
Function evaluations: 325
Current VFE: 3.14042341936
Energy of Supercell: -998.859113998
Unrelaxed Cell Volume: 4321.32859144
Current Relaxed Cell Volume: 4319.01924711
Current Relaxation Volume: 2.30934433216
Current Cell:
[[ 1.62852730e+01 0.00000000e+00 0.00000000e+00]
[ 4.54939823e-07 1.62852730e+01 0.00000000e+00]
[-7.20053172e-08 -2.08885132e-07 1.62852733e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:12 -991.094343 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140423
Iterations: 117
Function evaluations: 289
Step Time Energy fmax
FIRE: 0 22:16:13 -991.094343 0.0008
FIRE: 1 22:16:13 -991.094343 0.0008
FIRE: 2 22:16:13 -991.094343 0.0007
FIRE: 3 22:16:13 -991.094343 0.0005
FIRE: 4 22:16:13 -991.094343 0.0004
FIRE: 5 22:16:13 -991.094343 0.0003
FIRE: 6 22:16:13 -991.094343 0.0003
FIRE: 7 22:16:13 -991.094343 0.0002
FIRE: 8 22:16:13 -991.094344 0.0001
FIRE: 9 22:16:13 -991.094344 0.0001
FIRE: 10 22:16:13 -991.094344 0.0001
FIRE: 11 22:16:13 -991.094344 0.0001
FIRE: 12 22:16:13 -991.094344 0.0001
FIRE: 13 22:16:13 -991.094344 0.0001
FIRE: 14 22:16:13 -991.094344 0.0001
FIRE: 15 22:16:13 -991.094344 0.0001
FIRE: 16 22:16:13 -991.094344 0.0001
FIRE: 17 22:16:13 -991.094344 0.0001
FIRE: 18 22:16:13 -991.094344 0.0001
FIRE: 19 22:16:13 -991.094344 0.0001
Optimization terminated successfully.
Current function value: 3.140423
Iterations: 194
Function evaluations: 456
---------------
Calculation Completed.
Number Of Atoms in Supercell: 216
Vacancy Formation Energy (relaxed): 3.14042263244
Vacancy Formation Energy (unrelaxed): 3.16056285947
Unrelaxed Cell Volume: 4321.32859144
Relaxed Cell Volume: 4319.01924711
Relaxation Volume: 2.30934433216
Relaxed Cell Vector:
[16.285257036348412, 4.5250235206875215e-07, 16.285256949247433, -7.170872902150306e-08, -2.1599612774360782e-07, 16.28525710574791]
Unrelaxed Cell Vector:
[16.28817513585, 0.0, 16.28817513585, 0.0, 0.0, 16.28817513585]
Relaxed Cell:
[[ 1.62852570e+01 0.00000000e+00 0.00000000e+00]
[ 4.52502352e-07 1.62852569e+01 0.00000000e+00]
[-7.17087290e-08 -2.15996128e-07 1.62852571e+01]]
Unrelaxed Cell:
[[16.28817514 0. 0. ]
[ 0. 16.28817514 0. ]
[ 0. 0. 16.28817514]]
Supercell Size:
4
Unrelaxed Cell:
[[21.71756685 0. 0. ]
[ 0. 21.71756685 0. ]
[ 0. 0. 21.71756685]]
Unrelaxed Cell Vector:
[21.7175668478, 0.0, 21.7175668478, 0.0, 0.0, 21.7175668478]
Unrelaxed Cell Energy:
-2367.666048
Energy of Unrelaxed Cell With Vacancy:
-2367.666048
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:14 -2359.881137 0.2110
FIRE: 1 22:16:14 -2359.887169 0.1749
FIRE: 2 22:16:14 -2359.894538 0.1098
FIRE: 3 22:16:14 -2359.898035 0.0577
FIRE: 4 22:16:14 -2359.897069 0.0918
FIRE: 5 22:16:14 -2359.897451 0.0857
FIRE: 6 22:16:14 -2359.898116 0.0738
FIRE: 7 22:16:14 -2359.898897 0.0571
FIRE: 8 22:16:14 -2359.899603 0.0367
FIRE: 9 22:16:14 -2359.900076 0.0220
FIRE: 10 22:16:14 -2359.900250 0.0200
FIRE: 11 22:16:14 -2359.900197 0.0258
FIRE: 12 22:16:14 -2359.900209 0.0254
FIRE: 13 22:16:14 -2359.900232 0.0244
FIRE: 14 22:16:14 -2359.900264 0.0231
FIRE: 15 22:16:14 -2359.900304 0.0216
FIRE: 16 22:16:14 -2359.900350 0.0202
FIRE: 17 22:16:14 -2359.900398 0.0186
FIRE: 18 22:16:14 -2359.900446 0.0168
FIRE: 19 22:16:14 -2359.900496 0.0146
FIRE: 20 22:16:14 -2359.900544 0.0120
FIRE: 21 22:16:14 -2359.900587 0.0091
FIRE: 22 22:16:14 -2359.900623 0.0087
FIRE: 23 22:16:14 -2359.900651 0.0110
FIRE: 24 22:16:14 -2359.900679 0.0124
FIRE: 25 22:16:14 -2359.900713 0.0128
FIRE: 26 22:16:14 -2359.900760 0.0117
FIRE: 27 22:16:14 -2359.900820 0.0097
FIRE: 28 22:16:14 -2359.900882 0.0060
FIRE: 29 22:16:14 -2359.900926 0.0040
FIRE: 30 22:16:14 -2359.900942 0.0051
FIRE: 31 22:16:14 -2359.900944 0.0049
FIRE: 32 22:16:14 -2359.900948 0.0044
FIRE: 33 22:16:14 -2359.900952 0.0038
FIRE: 34 22:16:14 -2359.900958 0.0029
FIRE: 35 22:16:14 -2359.900962 0.0022
FIRE: 36 22:16:14 -2359.900967 0.0020
FIRE: 37 22:16:14 -2359.900970 0.0023
FIRE: 38 22:16:14 -2359.900973 0.0026
FIRE: 39 22:16:14 -2359.900976 0.0027
FIRE: 40 22:16:14 -2359.900980 0.0026
FIRE: 41 22:16:14 -2359.900985 0.0027
FIRE: 42 22:16:14 -2359.900992 0.0023
FIRE: 43 22:16:14 -2359.900999 0.0016
FIRE: 44 22:16:14 -2359.901005 0.0013
FIRE: 45 22:16:14 -2359.901010 0.0020
FIRE: 46 22:16:14 -2359.901015 0.0021
FIRE: 47 22:16:14 -2359.901021 0.0014
FIRE: 48 22:16:14 -2359.901025 0.0010
Relaxation Completed. Steps: 48
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140519
Iterations: 344
Function evaluations: 630
Current VFE: 3.14051917958
Energy of Supercell: -2367.666048
Unrelaxed Cell Volume: 10243.1492538
Current Relaxed Cell Volume: 10240.8711482
Current Relaxation Volume: 2.27810557615
Current Cell:
[[ 2.17159567e+01 0.00000000e+00 0.00000000e+00]
[ 2.18216153e-07 2.17159567e+01 0.00000000e+00]
[-2.27453334e-07 -5.79619373e-08 2.17159567e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:19 -2359.901181 0.0015
FIRE: 1 22:16:19 -2359.901182 0.0013
FIRE: 2 22:16:19 -2359.901182 0.0011
FIRE: 3 22:16:19 -2359.901183 0.0007
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140517
Iterations: 124
Function evaluations: 304
Current VFE: 3.14051738439
Energy of Supercell: -2367.666048
Unrelaxed Cell Volume: 10243.1492538
Current Relaxed Cell Volume: 10240.866888
Current Relaxation Volume: 2.28236576621
Current Cell:
[[ 2.17159537e+01 0.00000000e+00 0.00000000e+00]
[ 2.21225789e-07 2.17159534e+01 0.00000000e+00]
[-2.33440527e-07 -5.72252855e-08 2.17159541e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:21 -2359.901183 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140517
Iterations: 111
Function evaluations: 274
Step Time Energy fmax
FIRE: 0 22:16:22 -2359.901183 0.0007
FIRE: 1 22:16:22 -2359.901183 0.0007
FIRE: 2 22:16:22 -2359.901183 0.0007
FIRE: 3 22:16:22 -2359.901184 0.0007
FIRE: 4 22:16:22 -2359.901184 0.0007
FIRE: 5 22:16:22 -2359.901185 0.0005
FIRE: 6 22:16:22 -2359.901185 0.0004
FIRE: 7 22:16:23 -2359.901185 0.0002
FIRE: 8 22:16:23 -2359.901186 0.0003
FIRE: 9 22:16:23 -2359.901186 0.0002
FIRE: 10 22:16:23 -2359.901186 0.0002
FIRE: 11 22:16:23 -2359.901186 0.0002
FIRE: 12 22:16:23 -2359.901186 0.0002
FIRE: 13 22:16:23 -2359.901186 0.0002
FIRE: 14 22:16:23 -2359.901186 0.0002
FIRE: 15 22:16:23 -2359.901186 0.0002
FIRE: 16 22:16:23 -2359.901186 0.0002
FIRE: 17 22:16:23 -2359.901186 0.0002
FIRE: 18 22:16:23 -2359.901186 0.0002
FIRE: 19 22:16:23 -2359.901186 0.0001
Optimization terminated successfully.
Current function value: 3.140514
Iterations: 163
Function evaluations: 413
---------------
Calculation Completed.
Number Of Atoms in Supercell: 512
Vacancy Formation Energy (relaxed): 3.14051410009
Vacancy Formation Energy (unrelaxed): 3.16056285947
Unrelaxed Cell Volume: 10243.1492538
Relaxed Cell Volume: 10240.866888
Relaxation Volume: 2.28236576621
Relaxed Cell Vector:
[21.715940822685347, 2.2386154387605752e-07, 21.71594109367862, -2.3963768289195344e-07, -5.865700085356108e-08, 21.715941018041924]
Unrelaxed Cell Vector:
[21.7175668478, 0.0, 21.7175668478, 0.0, 0.0, 21.7175668478]
Relaxed Cell:
[[ 2.17159408e+01 0.00000000e+00 0.00000000e+00]
[ 2.23861544e-07 2.17159411e+01 0.00000000e+00]
[-2.39637683e-07 -5.86570009e-08 2.17159410e+01]]
Unrelaxed Cell:
[[21.71756685 0. 0. ]
[ 0. 21.71756685 0. ]
[ 0. 0. 21.71756685]]
Supercell Size:
5
Unrelaxed Cell:
[[27.14695856 0. 0. ]
[ 0. 27.14695856 0. ]
[ 0. 0. 27.14695856]]
Unrelaxed Cell Vector:
[27.14695855975, 0.0, 27.14695855975, 0.0, 0.0, 27.14695855975]
Unrelaxed Cell Energy:
-4624.34774999
Energy of Unrelaxed Cell With Vacancy:
-4624.34774999
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:25 -4616.562839 0.2110
FIRE: 1 22:16:25 -4616.568871 0.1749
FIRE: 2 22:16:25 -4616.576240 0.1098
FIRE: 3 22:16:25 -4616.579737 0.0577
FIRE: 4 22:16:25 -4616.578771 0.0918
FIRE: 5 22:16:25 -4616.579153 0.0857
FIRE: 6 22:16:25 -4616.579818 0.0738
FIRE: 7 22:16:25 -4616.580599 0.0571
FIRE: 8 22:16:25 -4616.581305 0.0367
FIRE: 9 22:16:25 -4616.581778 0.0220
FIRE: 10 22:16:25 -4616.581952 0.0200
FIRE: 11 22:16:25 -4616.581899 0.0258
FIRE: 12 22:16:25 -4616.581911 0.0254
FIRE: 13 22:16:25 -4616.581934 0.0244
FIRE: 14 22:16:26 -4616.581966 0.0231
FIRE: 15 22:16:26 -4616.582006 0.0216
FIRE: 16 22:16:26 -4616.582052 0.0202
FIRE: 17 22:16:26 -4616.582100 0.0186
FIRE: 18 22:16:26 -4616.582148 0.0168
FIRE: 19 22:16:26 -4616.582198 0.0146
FIRE: 20 22:16:26 -4616.582246 0.0120
FIRE: 21 22:16:26 -4616.582289 0.0091
FIRE: 22 22:16:26 -4616.582325 0.0087
FIRE: 23 22:16:26 -4616.582353 0.0110
FIRE: 24 22:16:26 -4616.582381 0.0124
FIRE: 25 22:16:26 -4616.582415 0.0128
FIRE: 26 22:16:26 -4616.582463 0.0117
FIRE: 27 22:16:26 -4616.582523 0.0097
FIRE: 28 22:16:26 -4616.582586 0.0060
FIRE: 29 22:16:26 -4616.582632 0.0040
FIRE: 30 22:16:26 -4616.582650 0.0051
FIRE: 31 22:16:26 -4616.582652 0.0048
FIRE: 32 22:16:26 -4616.582656 0.0044
FIRE: 33 22:16:26 -4616.582661 0.0037
FIRE: 34 22:16:26 -4616.582666 0.0029
FIRE: 35 22:16:26 -4616.582671 0.0022
FIRE: 36 22:16:26 -4616.582676 0.0020
FIRE: 37 22:16:26 -4616.582680 0.0023
FIRE: 38 22:16:26 -4616.582684 0.0026
FIRE: 39 22:16:26 -4616.582688 0.0027
FIRE: 40 22:16:26 -4616.582693 0.0026
FIRE: 41 22:16:26 -4616.582699 0.0026
FIRE: 42 22:16:26 -4616.582707 0.0023
FIRE: 43 22:16:26 -4616.582716 0.0017
FIRE: 44 22:16:26 -4616.582724 0.0014
FIRE: 45 22:16:26 -4616.582731 0.0021
FIRE: 46 22:16:26 -4616.582739 0.0022
FIRE: 47 22:16:26 -4616.582748 0.0014
FIRE: 48 22:16:26 -4616.582755 0.0011
FIRE: 49 22:16:26 -4616.582760 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: 3.140557
Iterations: 334
Function evaluations: 619
Current VFE: 3.14055718435
Energy of Supercell: -4624.34774999
Unrelaxed Cell Volume: 20006.1508863
Current Relaxed Cell Volume: 20003.8724004
Current Relaxation Volume: 2.27848593392
Current Cell:
[[ 2.71459284e+01 0.00000000e+00 0.00000000e+00]
[-1.44989956e-07 2.71459276e+01 0.00000000e+00]
[-4.01633858e-07 6.81042444e-07 2.71459277e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:34 -4616.582845 0.0014
FIRE: 1 22:16:34 -4616.582846 0.0012
FIRE: 2 22:16:34 -4616.582847 0.0008
Relaxation Completed. Steps: 2
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140556
Iterations: 122
Function evaluations: 290
Current VFE: 3.14055565915
Energy of Supercell: -4624.34774999
Unrelaxed Cell Volume: 20006.1508863
Current Relaxed Cell Volume: 20003.8708967
Current Relaxation Volume: 2.27998961241
Current Cell:
[[ 2.71459271e+01 0.00000000e+00 0.00000000e+00]
[-1.47242134e-07 2.71459275e+01 0.00000000e+00]
[-4.02784749e-07 6.96436570e-07 2.71459271e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:16:38 -4616.582847 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 3.140556
Iterations: 124
Function evaluations: 296
Step Time Energy fmax
FIRE: 0 22:16:41 -4616.582847 0.0008
FIRE: 1 22:16:41 -4616.582847 0.0007
FIRE: 2 22:16:41 -4616.582847 0.0006
FIRE: 3 22:16:41 -4616.582848 0.0004
FIRE: 4 22:16:41 -4616.582848 0.0003
FIRE: 5 22:16:41 -4616.582849 0.0003
FIRE: 6 22:16:41 -4616.582849 0.0002
FIRE: 7 22:16:41 -4616.582850 0.0002
FIRE: 8 22:16:41 -4616.582850 0.0002
FIRE: 9 22:16:41 -4616.582851 0.0001
FIRE: 10 22:16:41 -4616.582851 0.0001
FIRE: 11 22:16:41 -4616.582851 0.0002
FIRE: 12 22:16:41 -4616.582851 0.0002
FIRE: 13 22:16:41 -4616.582851 0.0001
FIRE: 14 22:16:41 -4616.582851 0.0001
FIRE: 15 22:16:42 -4616.582851 0.0001
FIRE: 16 22:16:42 -4616.582851 0.0001
FIRE: 17 22:16:42 -4616.582851 0.0001
FIRE: 18 22:16:42 -4616.582851 0.0001
FIRE: 19 22:16:42 -4616.582851 0.0001
Optimization terminated successfully.
Current function value: 3.140551
Iterations: 189
Function evaluations: 442
---------------
Calculation Completed.
Number Of Atoms in Supercell: 1000
Vacancy Formation Energy (relaxed): 3.14055103562
Vacancy Formation Energy (unrelaxed): 3.16056285946
Unrelaxed Cell Volume: 20006.1508863
Relaxed Cell Volume: 20003.8708967
Relaxation Volume: 2.27998961241
Relaxed Cell Vector:
[27.145921948227823, -1.451632188667066e-07, 27.145921970025732, -4.1212994724302904e-07, 7.146989836188532e-07, 27.1459216493797]
Unrelaxed Cell Vector:
[27.14695855975, 0.0, 27.14695855975, 0.0, 0.0, 27.14695855975]
Relaxed Cell:
[[ 2.71459219e+01 0.00000000e+00 0.00000000e+00]
[-1.45163219e-07 2.71459220e+01 0.00000000e+00]
[-4.12129947e-07 7.14698984e-07 2.71459216e+01]]
Unrelaxed Cell:
[[27.14695856 0. 0. ]
[ 0. 27.14695856 0. ]
[ 0. 0. 27.14695856]]
[Calculation Results Summary]
Sizes: [3, 4, 5]
Unrelaxed Formation Energy By Size:
[3.16056285946604, 3.1605628594670634, 3.1605628594634254]
Formation Energy By Size:
[3.1404226324382307, 3.1405141000877848, 3.140551035624412]
Relaxation Volume By Size:
[2.3093443321586165, 2.282365766206567, 2.2799896124051884]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [3 4]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.03703704]
[1. 0.015625 ]]
Data for Fitting: [3.16056286 3.16056286]
Fitting Results: (array([ 3.16056286e+00, -4.77802883e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535]))
Fit with Size: [3 4]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.03703704]
[1. 0.015625 ]]
Data for Fitting: [3.14042263 3.1405141 ]
Fitting Results: (array([ 3.14058085, -0.00427179]), array([], dtype=float64), 2, array([1.41470379, 0.01513535]))
Fit with Size: [3 4]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.03703704]
[1. 0.015625 ]]
Data for Fitting: [2.30934433 2.28236577]
Fitting Results: (array([2.2626787 , 1.25997195]), array([], dtype=float64), 2, array([1.41470379, 0.01513535]))
Fit with data beginning 1
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [3.16056286 3.16056286]
Fitting Results: (array([3.16056286e+00, 4.77060985e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [3.1405141 3.14055104]
Fitting Results: (array([ 3.14058979, -0.004844 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fit with Size: [4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.015625]
[1. 0.008 ]]
Data for Fitting: [2.28236577 2.27998961]
Fitting Results: (array([2.2774966 , 0.31162673]), array([], dtype=float64), 2, array([1.41431223, 0.00539131]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [3 4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.03703704]
[1. 0.015625 ]
[1. 0.008 ]]
Data for Fitting: [3.16056286 3.16056286 3.16056286]
Fitting Results: (array([3.16056286e+00, 6.01084804e-11]), array([5.40152917e-24]), 2, array([1.73240492, 0.02128544]))
Fit with Size: [3 4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.03703704]
[1. 0.015625 ]
[1. 0.008 ]]
Data for Fitting: [3.14042263 3.1405141 3.14055104]
Fitting Results: (array([ 3.14058468, -0.00438943]), array([6.41882054e-12]), 2, array([1.73240492, 0.02128544]))
Fit with Size: [3 4 5]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.03703704]
[1. 0.015625 ]
[1. 0.008 ]]
Data for Fitting: [2.30934433 2.28236577 2.27998961]
Fitting Results: (array([2.26903143, 1.06500594]), array([1.76304978e-05]), 2, array([1.73240492, 0.02128544]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [3 4 5]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1. 0.03703704 0.01234568]
[1. 0.015625 0.00390625]
[1. 0.008 0.0016 ]]
Data for Fitting: [3.16056286 3.16056286 3.16056286]
Fitting Results: (array([ 3.16056286e+00, 2.20876217e-09, -5.72523925e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04]))
Fit with Size: [3 4 5]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1. 0.03703704 0.01234568]
[1. 0.015625 0.00390625]
[1. 0.008 0.0016 ]]
Data for Fitting: [3.14042263 3.1405141 3.14055104]
Fitting Results: (array([ 3.1405949 , -0.00673169, 0.00624113]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04]))
Fit with Size: [3 4 5]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1. 0.03703704 0.01234568]
[1. 0.015625 0.00390625]
[1. 0.008 0.0016 ]]
Data for Fitting: [2.30934433 2.28236577 2.27998961]
Fitting Results: (array([ 2.28597488, -2.81685843, 10.34350107]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [3 4 5]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 3.70370370e-02 4.11522634e-03]
[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]]
Data for Fitting: [3.16056286 3.16056286 3.16056286]
Fitting Results: (array([ 3.16056286e+00, 1.22448036e-09, -8.67957603e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04]))
Fit with Size: [3 4 5]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 3.70370370e-02 4.11522634e-03]
[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]]
Data for Fitting: [3.14042263 3.1405141 3.14055104]
Fitting Results: (array([ 3.14059328, -0.00565872, 0.00946167]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04]))
Fit with Size: [3 4 5]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 3.70370370e-02 4.11522634e-03]
[1.00000000e+00 1.56250000e-02 9.76562500e-04]
[1.00000000e+00 8.00000000e-03 3.20000000e-04]]
Data for Fitting: [2.30934433 2.28236577 2.27998961]
Fitting Results: (array([ 2.28328056, -1.0386061 , 15.68095239]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [3 4 5]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 3.70370370e-02 1.37174211e-03]
[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]]
Data for Fitting: [3.16056286 3.16056286 3.16056286]
Fitting Results: (array([ 3.16056286e+00, 9.04194750e-10, -1.80775776e-08]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04]))
Fit with Size: [3 4 5]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 3.70370370e-02 1.37174211e-03]
[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]]
Data for Fitting: [3.14042263 3.1405141 3.14055104]
Fitting Results: (array([ 3.14059225, -0.00530957, 0.0197065 ]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04]))
Fit with Size: [3 4 5]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 3.70370370e-02 1.37174211e-03]
[1.00000000e+00 1.56250000e-02 2.44140625e-04]
[1.00000000e+00 8.00000000e-03 6.40000000e-05]]
Data for Fitting: [2.30934433 2.28236577 2.27998961]
Fitting Results: (array([ 2.28157908, -0.45996218, 32.65984803]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04]))
[Fitting Results Summary]
Sizes: [3, 4, 5]
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([3.160562859467808, 3.1605628594596062]) list([3.1605628594642954])
list([3.1605628594549158]) list([3.1605628594564057])
list([3.1605628594573494])]
Formation Energy Fits By Size:
[list([3.140580846750971, 3.1405897876628392]) list([3.1405846798956123])
list([3.1405949033392186]) list([3.1405932776228385])
list([3.1405922509752937])]
Relaxation Volume Fits By Size:
[list([2.262678704565881, 2.277496598580789]) list([2.2690314269538874])
list([2.2859748781460225]) list([2.2832805564295375])
list([2.281579079584898])]
[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" 3.1605628594596062
"source-unit" "eV"
"source-std-uncert-value" 4.6235263653239745e-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" [
"diamond"
]
}
"host-a" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"host-b" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.42939171195
"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" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Fd-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"8a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Si"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 4.624347749990881
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"diamond"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.42939171195
"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" 90.0
"source-unit" "degree"
}
"reservoir-space-group" {
"source-value" "Fd-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"8a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Si"
]
}
}
{
"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" 3.1405897876628392
"source-unit" "eV"
"source-std-uncert-value" 6.895443486066974e-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" [
"diamond"
]
}
"host-a" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"host-b" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.42939171195
"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" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Fd-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"8a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Si"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 4.624347749990881
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"diamond"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.42939171195
"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" 90.0
"source-unit" "degree"
}
"reservoir-space-group" {
"source-value" "Fd-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"8a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"Si"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 2.277496598580789
"source-unit" "angstrom^3"
"source-std-uncert-value" 0.014645975725700274
}
"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" [
"diamond"
]
}
"host-a" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"host-b" {
"source-value" 5.42939171195
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.42939171195
"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" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Fd-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"8a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"Si"
]
}
}
]