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: K bcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_K__MO_749732139672_001 [5.33401060104]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[26.67005301 0. 0. ]
[ 0. 26.67005301 0. ]
[ 0. 0. 26.67005301]]
Unrelaxed Cell Vector:
[26.6700530052, 0.0, 26.6700530052, 0.0, 0.0, 26.6700530052]
Unrelaxed Cell Energy:
-208.800243073
Energy of Unrelaxed Cell With Vacancy:
-208.800243073
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:58:13 -207.129841 0.1791
FIRE: 1 21:58:13 -207.132686 0.1780
FIRE: 2 21:58:13 -207.138299 0.1760
FIRE: 3 21:58:13 -207.146528 0.1729
FIRE: 4 21:58:13 -207.157150 0.1688
FIRE: 5 21:58:13 -207.169885 0.1638
FIRE: 6 21:58:13 -207.184398 0.1579
FIRE: 7 21:58:13 -207.200317 0.1511
FIRE: 8 21:58:13 -207.219085 0.1427
FIRE: 9 21:58:13 -207.240588 0.1323
FIRE: 10 21:58:13 -207.264421 0.1198
FIRE: 11 21:58:13 -207.289804 0.1048
FIRE: 12 21:58:13 -207.315564 0.0874
FIRE: 13 21:58:13 -207.340346 0.0688
FIRE: 14 21:58:14 -207.363078 0.0471
FIRE: 15 21:58:14 -207.382793 0.0602
FIRE: 16 21:58:14 -207.399978 0.0704
FIRE: 17 21:58:14 -207.416282 0.0741
FIRE: 18 21:58:14 -207.433084 0.0692
FIRE: 19 21:58:14 -207.450120 0.0547
FIRE: 20 21:58:14 -207.465266 0.0391
FIRE: 21 21:58:14 -207.476946 0.0343
FIRE: 22 21:58:14 -207.485230 0.0248
FIRE: 23 21:58:14 -207.490522 0.0322
FIRE: 24 21:58:14 -207.492074 0.0307
FIRE: 25 21:58:14 -207.494973 0.0278
FIRE: 26 21:58:14 -207.498845 0.0236
FIRE: 27 21:58:14 -207.503212 0.0185
FIRE: 28 21:58:14 -207.507580 0.0131
FIRE: 29 21:58:14 -207.511521 0.0124
FIRE: 30 21:58:14 -207.514746 0.0112
FIRE: 31 21:58:14 -207.517345 0.0090
FIRE: 32 21:58:14 -207.519116 0.0081
FIRE: 33 21:58:14 -207.520016 0.0099
FIRE: 34 21:58:14 -207.520118 0.0093
FIRE: 35 21:58:14 -207.520205 0.0091
FIRE: 36 21:58:14 -207.520373 0.0087
FIRE: 37 21:58:14 -207.520611 0.0081
FIRE: 38 21:58:14 -207.520903 0.0073
FIRE: 39 21:58:14 -207.521229 0.0065
FIRE: 40 21:58:14 -207.521570 0.0060
FIRE: 41 21:58:14 -207.521906 0.0055
FIRE: 42 21:58:14 -207.522251 0.0052
FIRE: 43 21:58:14 -207.522580 0.0049
FIRE: 44 21:58:14 -207.522868 0.0043
FIRE: 45 21:58:14 -207.523099 0.0035
FIRE: 46 21:58:14 -207.523274 0.0025
FIRE: 47 21:58:14 -207.523416 0.0030
FIRE: 48 21:58:14 -207.523557 0.0032
FIRE: 49 21:58:14 -207.523720 0.0030
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.440825
Iterations: 183
Function evaluations: 405
Current VFE: 0.440824584789
Energy of Supercell: -208.800243073
Unrelaxed Cell Volume: 18970.1880693
Current Relaxed Cell Volume: 18945.431865
Current Relaxation Volume: 24.7562042312
Current Cell:
[[ 2.66584472e+01 0.00000000e+00 0.00000000e+00]
[ 7.00895253e-05 2.66584473e+01 0.00000000e+00]
[-2.47564487e-05 8.79271566e-05 2.66584449e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:58:33 -207.524218 0.0037
FIRE: 1 21:58:33 -207.524222 0.0037
FIRE: 2 21:58:33 -207.524230 0.0037
FIRE: 3 21:58:33 -207.524243 0.0036
FIRE: 4 21:58:33 -207.524260 0.0035
FIRE: 5 21:58:33 -207.524280 0.0034
FIRE: 6 21:58:33 -207.524303 0.0032
FIRE: 7 21:58:33 -207.524328 0.0031
FIRE: 8 21:58:33 -207.524359 0.0029
FIRE: 9 21:58:33 -207.524395 0.0026
FIRE: 10 21:58:33 -207.524436 0.0023
FIRE: 11 21:58:33 -207.524480 0.0019
FIRE: 12 21:58:33 -207.524527 0.0015
FIRE: 13 21:58:33 -207.524574 0.0012
FIRE: 14 21:58:33 -207.524616 0.0010
Relaxation Completed. Steps: 14
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.440426
Iterations: 299
Function evaluations: 570
Current VFE: 0.440426128255
Energy of Supercell: -208.800243073
Unrelaxed Cell Volume: 18970.1880693
Current Relaxed Cell Volume: 18945.572487
Current Relaxation Volume: 24.6155822927
Current Cell:
[[ 2.66585133e+01 0.00000000e+00 0.00000000e+00]
[-1.40998382e-06 2.66585111e+01 0.00000000e+00]
[-2.43341166e-05 7.85897011e-07 2.66585128e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:58:58 -207.524616 0.0010
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.440426
Iterations: 164
Function evaluations: 368
Step Time Energy fmax
FIRE: 0 21:59:13 -207.524616 0.0010
FIRE: 1 21:59:13 -207.524617 0.0010
FIRE: 2 21:59:13 -207.524618 0.0009
FIRE: 3 21:59:13 -207.524619 0.0009
FIRE: 4 21:59:13 -207.524621 0.0009
FIRE: 5 21:59:13 -207.524624 0.0009
FIRE: 6 21:59:13 -207.524627 0.0009
FIRE: 7 21:59:14 -207.524630 0.0009
FIRE: 8 21:59:14 -207.524635 0.0009
FIRE: 9 21:59:14 -207.524640 0.0008
FIRE: 10 21:59:14 -207.524646 0.0008
FIRE: 11 21:59:14 -207.524653 0.0008
FIRE: 12 21:59:14 -207.524662 0.0007
FIRE: 13 21:59:14 -207.524672 0.0007
FIRE: 14 21:59:14 -207.524682 0.0006
FIRE: 15 21:59:14 -207.524694 0.0006
FIRE: 16 21:59:14 -207.524706 0.0006
FIRE: 17 21:59:14 -207.524718 0.0006
FIRE: 18 21:59:14 -207.524730 0.0006
FIRE: 19 21:59:14 -207.524743 0.0006
Optimization terminated successfully.
Current function value: 0.440288
Iterations: 204
Function evaluations: 467
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 0.440288131406
Vacancy Formation Energy (unrelaxed): 0.835200972292
Unrelaxed Cell Volume: 18970.1880693
Relaxed Cell Volume: 18945.572487
Relaxation Volume: 24.6155822927
Relaxed Cell Vector:
[26.658533382895797, -1.491401555956335e-06, 26.65853818089567, -2.2845827611149313e-05, 8.036198940880615e-07, 26.658535490935883]
Unrelaxed Cell Vector:
[26.6700530052, 0.0, 26.6700530052, 0.0, 0.0, 26.6700530052]
Relaxed Cell:
[[ 2.66585334e+01 0.00000000e+00 0.00000000e+00]
[-1.49140156e-06 2.66585382e+01 0.00000000e+00]
[-2.28458276e-05 8.03619894e-07 2.66585355e+01]]
Unrelaxed Cell:
[[26.67005301 0. 0. ]
[ 0. 26.67005301 0. ]
[ 0. 0. 26.67005301]]
Supercell Size:
6
Unrelaxed Cell:
[[32.00406361 0. 0. ]
[ 0. 32.00406361 0. ]
[ 0. 0. 32.00406361]]
Unrelaxed Cell Vector:
[32.00406360624, 0.0, 32.00406360624, 0.0, 0.0, 32.00406360624]
Unrelaxed Cell Energy:
-360.80682003
Energy of Unrelaxed Cell With Vacancy:
-360.80682003
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 21:59:37 -359.136418 0.1791
FIRE: 1 21:59:37 -359.139264 0.1780
FIRE: 2 21:59:37 -359.144879 0.1760
FIRE: 3 21:59:37 -359.153111 0.1729
FIRE: 4 21:59:37 -359.163738 0.1688
FIRE: 5 21:59:37 -359.176478 0.1638
FIRE: 6 21:59:37 -359.190998 0.1579
FIRE: 7 21:59:37 -359.206927 0.1511
FIRE: 8 21:59:37 -359.225706 0.1427
FIRE: 9 21:59:37 -359.247226 0.1323
FIRE: 10 21:59:37 -359.271081 0.1198
FIRE: 11 21:59:37 -359.296491 0.1048
FIRE: 12 21:59:37 -359.322284 0.0874
FIRE: 13 21:59:37 -359.347120 0.0688
FIRE: 14 21:59:37 -359.369884 0.0471
FIRE: 15 21:59:37 -359.389608 0.0603
FIRE: 16 21:59:37 -359.406755 0.0705
FIRE: 17 21:59:37 -359.422848 0.0743
FIRE: 18 21:59:37 -359.439403 0.0694
FIRE: 19 21:59:37 -359.456194 0.0549
FIRE: 20 21:59:37 -359.471189 0.0394
FIRE: 21 21:59:37 -359.482874 0.0346
FIRE: 22 21:59:37 -359.491151 0.0252
FIRE: 23 21:59:37 -359.496050 0.0324
FIRE: 24 21:59:37 -359.497585 0.0309
FIRE: 25 21:59:37 -359.500456 0.0280
FIRE: 26 21:59:37 -359.504300 0.0238
FIRE: 27 21:59:37 -359.508658 0.0187
FIRE: 28 21:59:38 -359.513055 0.0135
FIRE: 29 21:59:38 -359.517087 0.0128
FIRE: 30 21:59:38 -359.520488 0.0115
FIRE: 31 21:59:38 -359.523397 0.0093
FIRE: 32 21:59:38 -359.525641 0.0080
FIRE: 33 21:59:38 -359.527173 0.0100
FIRE: 34 21:59:38 -359.528015 0.0095
FIRE: 35 21:59:38 -359.528266 0.0107
FIRE: 36 21:59:38 -359.528391 0.0105
FIRE: 37 21:59:38 -359.528632 0.0103
FIRE: 38 21:59:38 -359.528976 0.0099
FIRE: 39 21:59:38 -359.529401 0.0094
FIRE: 40 21:59:38 -359.529884 0.0088
FIRE: 41 21:59:38 -359.530396 0.0081
FIRE: 42 21:59:38 -359.530912 0.0073
FIRE: 43 21:59:38 -359.531456 0.0063
FIRE: 44 21:59:38 -359.531991 0.0051
FIRE: 45 21:59:38 -359.532475 0.0040
FIRE: 46 21:59:38 -359.532869 0.0032
FIRE: 47 21:59:38 -359.533160 0.0034
FIRE: 48 21:59:38 -359.533381 0.0037
FIRE: 49 21:59:38 -359.533597 0.0037
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.437496
Iterations: 253
Function evaluations: 511
Current VFE: 0.437495546666
Energy of Supercell: -360.80682003
Unrelaxed Cell Volume: 32780.4849837
Current Relaxed Cell Volume: 32751.7896813
Current Relaxation Volume: 28.6953024227
Current Cell:
[[3.19947240e+01 0.00000000e+00 0.00000000e+00]
[1.79181610e-05 3.19947201e+01 0.00000000e+00]
[8.50423320e-05 3.98210158e-05 3.19947230e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:00:17 -359.534124 0.0041
FIRE: 1 22:00:17 -359.534131 0.0040
FIRE: 2 22:00:17 -359.534146 0.0040
FIRE: 3 22:00:17 -359.534168 0.0039
FIRE: 4 22:00:17 -359.534197 0.0038
FIRE: 5 22:00:17 -359.534232 0.0037
FIRE: 6 22:00:17 -359.534273 0.0036
FIRE: 7 22:00:17 -359.534318 0.0034
FIRE: 8 22:00:17 -359.534374 0.0032
FIRE: 9 22:00:17 -359.534439 0.0030
FIRE: 10 22:00:18 -359.534516 0.0027
FIRE: 11 22:00:18 -359.534602 0.0025
FIRE: 12 22:00:18 -359.534697 0.0023
FIRE: 13 22:00:18 -359.534796 0.0021
FIRE: 14 22:00:18 -359.534894 0.0018
FIRE: 15 22:00:18 -359.534985 0.0015
FIRE: 16 22:00:18 -359.535062 0.0012
FIRE: 17 22:00:18 -359.535120 0.0012
FIRE: 18 22:00:18 -359.535163 0.0018
FIRE: 19 22:00:18 -359.535199 0.0022
FIRE: 20 22:00:18 -359.535242 0.0023
FIRE: 21 22:00:18 -359.535303 0.0023
FIRE: 22 22:00:18 -359.535387 0.0019
FIRE: 23 22:00:18 -359.535479 0.0013
FIRE: 24 22:00:18 -359.535547 0.0006
Relaxation Completed. Steps: 24
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.436072
Iterations: 282
Function evaluations: 538
Current VFE: 0.436071972266
Energy of Supercell: -360.80682003
Unrelaxed Cell Volume: 32780.4849837
Current Relaxed Cell Volume: 32751.8705663
Current Relaxation Volume: 28.6144173632
Current Cell:
[[3.19947484e+01 0.00000000e+00 0.00000000e+00]
[3.09894375e-05 3.19947491e+01 0.00000000e+00]
[6.09327258e-06 5.99631024e-06 3.19947484e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:00:58 -359.535547 0.0006
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.436072
Iterations: 202
Function evaluations: 422
Step Time Energy fmax
FIRE: 0 22:01:30 -359.535547 0.0006
FIRE: 1 22:01:30 -359.535547 0.0006
FIRE: 2 22:01:30 -359.535548 0.0006
FIRE: 3 22:01:30 -359.535548 0.0006
FIRE: 4 22:01:30 -359.535549 0.0006
FIRE: 5 22:01:30 -359.535550 0.0006
FIRE: 6 22:01:30 -359.535551 0.0006
FIRE: 7 22:01:30 -359.535552 0.0005
FIRE: 8 22:01:30 -359.535554 0.0005
FIRE: 9 22:01:30 -359.535555 0.0005
FIRE: 10 22:01:30 -359.535557 0.0005
FIRE: 11 22:01:31 -359.535560 0.0004
FIRE: 12 22:01:31 -359.535562 0.0004
FIRE: 13 22:01:31 -359.535564 0.0003
FIRE: 14 22:01:31 -359.535567 0.0003
FIRE: 15 22:01:31 -359.535569 0.0002
FIRE: 16 22:01:31 -359.535570 0.0002
FIRE: 17 22:01:31 -359.535570 0.0001
FIRE: 18 22:01:31 -359.535570 0.0001
FIRE: 19 22:01:31 -359.535570 0.0001
Optimization terminated successfully.
Current function value: 0.436049
Iterations: 202
Function evaluations: 466
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 0.436048588305
Vacancy Formation Energy (unrelaxed): 0.83520097229
Unrelaxed Cell Volume: 32780.4849837
Relaxed Cell Volume: 32751.8705663
Relaxation Volume: 28.6144173632
Relaxed Cell Vector:
[31.99473535998422, 3.071308889673043e-05, 31.99473281314885, 6.127415822285214e-06, 6.162979713038833e-06, 31.99473625580446]
Unrelaxed Cell Vector:
[32.00406360624, 0.0, 32.00406360624, 0.0, 0.0, 32.00406360624]
Relaxed Cell:
[[3.19947354e+01 0.00000000e+00 0.00000000e+00]
[3.07130889e-05 3.19947328e+01 0.00000000e+00]
[6.12741582e-06 6.16297971e-06 3.19947363e+01]]
Unrelaxed Cell:
[[32.00406361 0. 0. ]
[ 0. 32.00406361 0. ]
[ 0. 0. 32.00406361]]
Supercell Size:
7
Unrelaxed Cell:
[[37.33807421 0. 0. ]
[ 0. 37.33807421 0. ]
[ 0. 0. 37.33807421]]
Unrelaxed Cell Vector:
[37.33807420728, 0.0, 37.33807420728, 0.0, 0.0, 37.33807420728]
Unrelaxed Cell Energy:
-572.947866992
Energy of Unrelaxed Cell With Vacancy:
-572.947866992
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:02:05 -571.277465 0.1791
FIRE: 1 22:02:05 -571.280311 0.1780
FIRE: 2 22:02:05 -571.285926 0.1760
FIRE: 3 22:02:05 -571.294158 0.1729
FIRE: 4 22:02:05 -571.304785 0.1688
FIRE: 5 22:02:05 -571.317525 0.1638
FIRE: 6 22:02:05 -571.332046 0.1579
FIRE: 7 22:02:05 -571.347975 0.1511
FIRE: 8 22:02:05 -571.366755 0.1427
FIRE: 9 22:02:05 -571.388276 0.1323
FIRE: 10 22:02:05 -571.412133 0.1198
FIRE: 11 22:02:05 -571.437546 0.1048
FIRE: 12 22:02:06 -571.463346 0.0874
FIRE: 13 22:02:06 -571.488200 0.0688
FIRE: 14 22:02:06 -571.510983 0.0471
FIRE: 15 22:02:06 -571.530735 0.0603
FIRE: 16 22:02:06 -571.547919 0.0705
FIRE: 17 22:02:06 -571.564102 0.0743
FIRE: 18 22:02:06 -571.580685 0.0694
FIRE: 19 22:02:06 -571.597448 0.0549
FIRE: 20 22:02:06 -571.612355 0.0393
FIRE: 21 22:02:06 -571.623907 0.0345
FIRE: 22 22:02:06 -571.632067 0.0252
FIRE: 23 22:02:06 -571.636883 0.0323
FIRE: 24 22:02:06 -571.638431 0.0308
FIRE: 25 22:02:06 -571.641324 0.0279
FIRE: 26 22:02:06 -571.645196 0.0237
FIRE: 27 22:02:06 -571.649582 0.0186
FIRE: 28 22:02:06 -571.654002 0.0135
FIRE: 29 22:02:06 -571.658043 0.0128
FIRE: 30 22:02:07 -571.661437 0.0116
FIRE: 31 22:02:07 -571.664315 0.0094
FIRE: 32 22:02:07 -571.666508 0.0080
FIRE: 33 22:02:07 -571.667992 0.0100
FIRE: 34 22:02:07 -571.668837 0.0095
FIRE: 35 22:02:07 -571.669213 0.0098
FIRE: 36 22:02:07 -571.669346 0.0105
FIRE: 37 22:02:07 -571.669609 0.0103
FIRE: 38 22:02:07 -571.669986 0.0100
FIRE: 39 22:02:07 -571.670454 0.0095
FIRE: 40 22:02:07 -571.670985 0.0089
FIRE: 41 22:02:07 -571.671552 0.0082
FIRE: 42 22:02:07 -571.672124 0.0074
FIRE: 43 22:02:07 -571.672731 0.0064
FIRE: 44 22:02:07 -571.673337 0.0052
FIRE: 45 22:02:07 -571.673899 0.0039
FIRE: 46 22:02:07 -571.674383 0.0031
FIRE: 47 22:02:07 -571.674785 0.0036
FIRE: 48 22:02:07 -571.675143 0.0041
FIRE: 49 22:02:08 -571.675528 0.0043
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.436500
Iterations: 186
Function evaluations: 406
Current VFE: 0.436500356667
Energy of Supercell: -572.947866992
Unrelaxed Cell Volume: 52054.196062
Current Relaxed Cell Volume: 52025.5174072
Current Relaxation Volume: 28.6786548847
Current Cell:
[[ 3.73312237e+01 0.00000000e+00 0.00000000e+00]
[-2.80428873e-05 3.73312200e+01 0.00000000e+00]
[ 1.02936117e-04 8.32459602e-05 3.73312041e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:03:00 -571.676166 0.0042
FIRE: 1 22:03:00 -571.676174 0.0041
FIRE: 2 22:03:00 -571.676191 0.0041
FIRE: 3 22:03:00 -571.676217 0.0040
FIRE: 4 22:03:00 -571.676250 0.0040
FIRE: 5 22:03:00 -571.676291 0.0039
FIRE: 6 22:03:00 -571.676338 0.0039
FIRE: 7 22:03:00 -571.676391 0.0038
FIRE: 8 22:03:00 -571.676456 0.0037
FIRE: 9 22:03:00 -571.676534 0.0036
FIRE: 10 22:03:00 -571.676625 0.0034
FIRE: 11 22:03:00 -571.676729 0.0032
FIRE: 12 22:03:00 -571.676845 0.0030
FIRE: 13 22:03:00 -571.676970 0.0027
FIRE: 14 22:03:00 -571.677101 0.0024
FIRE: 15 22:03:00 -571.677231 0.0020
FIRE: 16 22:03:00 -571.677355 0.0017
FIRE: 17 22:03:00 -571.677472 0.0015
FIRE: 18 22:03:01 -571.677583 0.0019
FIRE: 19 22:03:01 -571.677699 0.0023
FIRE: 20 22:03:01 -571.677831 0.0026
FIRE: 21 22:03:01 -571.677989 0.0025
FIRE: 22 22:03:01 -571.678171 0.0021
FIRE: 23 22:03:01 -571.678354 0.0013
FIRE: 24 22:03:01 -571.678501 0.0007
Relaxation Completed. Steps: 24
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.434165
Iterations: 213
Function evaluations: 436
Current VFE: 0.434165349085
Energy of Supercell: -572.947866992
Unrelaxed Cell Volume: 52054.196062
Current Relaxed Cell Volume: 52025.4827072
Current Relaxation Volume: 28.7133548142
Current Cell:
[[ 3.73311987e+01 0.00000000e+00 0.00000000e+00]
[-4.93057756e-05 3.73312120e+01 0.00000000e+00]
[ 6.61849671e-06 9.11004595e-06 3.73312122e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 22:03:56 -571.678501 0.0007
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 0.434165
Iterations: 158
Function evaluations: 357
Step Time Energy fmax
FIRE: 0 22:04:41 -571.678501 0.0007
FIRE: 1 22:04:41 -571.678501 0.0007
FIRE: 2 22:04:41 -571.678502 0.0007
FIRE: 3 22:04:41 -571.678503 0.0007
FIRE: 4 22:04:41 -571.678504 0.0007
FIRE: 5 22:04:41 -571.678506 0.0007
FIRE: 6 22:04:41 -571.678508 0.0007
FIRE: 7 22:04:42 -571.678510 0.0007
FIRE: 8 22:04:42 -571.678512 0.0007
FIRE: 9 22:04:42 -571.678516 0.0007
FIRE: 10 22:04:42 -571.678519 0.0006
FIRE: 11 22:04:42 -571.678524 0.0006
FIRE: 12 22:04:42 -571.678529 0.0006
FIRE: 13 22:04:42 -571.678535 0.0005
FIRE: 14 22:04:42 -571.678541 0.0005
FIRE: 15 22:04:42 -571.678547 0.0004
FIRE: 16 22:04:42 -571.678554 0.0004
FIRE: 17 22:04:42 -571.678561 0.0003
FIRE: 18 22:04:42 -571.678568 0.0003
FIRE: 19 22:04:42 -571.678574 0.0003
Optimization terminated successfully.
Current function value: 0.434084
Iterations: 212
Function evaluations: 487
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 0.434084344441
Vacancy Formation Energy (unrelaxed): 0.835200972298
Unrelaxed Cell Volume: 52054.196062
Relaxed Cell Volume: 52025.4827072
Relaxation Volume: 28.7133548142
Relaxed Cell Vector:
[37.33119857581567, -3.533065092970883e-06, 37.33119700552247, 9.3886720342417e-06, 1.1634576965184224e-05, 37.331198990935945]
Unrelaxed Cell Vector:
[37.33807420728, 0.0, 37.33807420728, 0.0, 0.0, 37.33807420728]
Relaxed Cell:
[[ 3.73311986e+01 0.00000000e+00 0.00000000e+00]
[-3.53306509e-06 3.73311970e+01 0.00000000e+00]
[ 9.38867203e-06 1.16345770e-05 3.73311990e+01]]
Unrelaxed Cell:
[[37.33807421 0. 0. ]
[ 0. 37.33807421 0. ]
[ 0. 0. 37.33807421]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[0.8352009722919718, 0.8352009722901812, 0.8352009722975708]
Formation Energy By Size:
[0.4402881314062199, 0.4360485883049705, 0.4340843444406346]
Relaxation Volume By Size:
[24.615582292710315, 28.614417363227403, 28.713354814179183]
[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: [0.83520097 0.83520097]
Fitting Results: (array([8.35200972e-01, 5.31210591e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [0.44028813 0.43604859]
Fitting Results: (array([0.43022504, 1.25788641]), 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: [24.61558229 28.61441736]
Fitting Results: (array([ 34.10732268, -1186.4675484 ]), 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: [0.83520097 0.83520097]
Fitting Results: (array([ 8.35200972e-01, -4.31098655e-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: [0.43604859 0.43408434]
Fitting Results: (array([0.43074358, 1.1458811 ]), 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: [28.61441736 28.71335481]
Fitting Results: (array([ 28.88162638, -57.71714855]), 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: [0.83520097 0.83520097 0.83520097]
Fitting Results: (array([ 8.35200972e-01, -8.74250421e-10]), array([1.9491844e-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: [0.44028813 0.43604859 0.43408434]
Fitting Results: (array([0.4304575, 1.2253753]), array([1.04292726e-08]), 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: [24.61558229 28.61441736 28.71335481]
Fitting Results: (array([ 31.76465572, -858.83195065]), array([1.05918684]), 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: [0.83520097 0.83520097 0.83520097]
Fitting Results: (array([ 8.35200972e-01, -3.02806784e-08, 1.25360010e-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: [0.44028813 0.43604859 0.43408434]
Fitting Results: (array([0.43128722, 0.5451656 , 2.89974338]), 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: [24.61558229 28.61441736 28.71335481]
Fitting Results: (array([ 2.34030738e+01, 5.99608344e+03, -2.92225994e+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: [0.83520097 0.83520097 0.83520097]
Fitting Results: (array([ 8.35200972e-01, -1.61576050e-08, 2.93876005e-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: [0.44028813 0.43604859 0.43408434]
Fitting Results: (array([0.43113805, 0.87185103, 6.79774196]), 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: [24.61558229 28.61441736 28.71335481]
Fitting Results: (array([ 2.49063713e+01, 2.70386199e+03, -6.85052654e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [0.83520097 0.83520097 0.83520097]
Fitting Results: (array([ 8.35200972e-01, -1.14962763e-08, 9.52326197e-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: [0.44028813 0.43604859 0.43408434]
Fitting Results: (array([ 0.43104091, 0.97967375, 22.02856862]), 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: [24.61558229 28.61441736 28.71335481]
Fitting Results: (array([ 2.58852409e+01, 1.61726234e+03, -2.21996208e+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([0.835200972287722, 0.835200972310139]) list([0.8352009722977716])
list([0.835200972333641]) list([0.835200972327192])
list([0.8352009723229933])]
Formation Energy Fits By Size:
[list([0.43022504008896856, 0.43074358322255146])
list([0.4304575017166236]) list([0.4312872171529204])
list([0.4311380457251418]) list([0.4310409130009821])]
Relaxation Volume Fits By Size:
[list([34.10732267987176, 28.881626384301892]) list([31.7646557196418])
list([23.403073816365744]) list([24.906371280091836])
list([25.885240893722866])]
[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" 0.835200972310139
"source-unit" "eV"
"source-std-uncert-value" 8.100464469862687e-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" [
"bcc"
]
}
"host-a" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"host-b" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.33401060104
"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" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"K"
]
}
"reservoir-cohesive-potential-energy" {
"source-value" 0.8352009722916371
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
"bcc"
]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.33401060104
"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" "Im-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"K"
]
}
}
{
"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" 0.43074358322255146
"source-unit" "eV"
"source-std-uncert-value" 0.0005496358819356027
}
"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" [
"bcc"
]
}
"host-a" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"host-b" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.33401060104
"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" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
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}
"reservoir-cohesive-potential-energy" {
"source-value" 0.8352009722916371
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
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]
}
"reservoir-cauchy-stress" {
"source-value" [
0.0
0.0
0.0
0.0
0.0
0.0
]
"source-unit" "GPa"
}
"reservoir-a" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"reservoir-b" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"reservoir-c" {
"source-value" 5.33401060104
"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" "Im-3m"
}
"reservoir-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"reservoir-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"reservoir-wyckoff-species" {
"source-value" [
"K"
]
}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 28.881626384301892
"source-unit" "angstrom^3"
"source-std-uncert-value" 5.478695460872166
}
"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" [
"bcc"
]
}
"host-a" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"host-b" {
"source-value" 5.33401060104
"source-unit" "angstrom"
}
"host-c" {
"source-value" 5.33401060104
"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" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
"2a"
]
}
"host-wyckoff-coordinates" {
"source-value" [
[
0.0
0.0
0.0
]
]
}
"host-wyckoff-species" {
"source-value" [
"K"
]
}
}
]