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: O sc MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 [1.940412253141403]
CELL_SIZE_MIN: 6
CELL_SIZE_MAX: 8
Smallest System Size: 216
Largest System Size: 512
[Calculation]
Supercell Size:
6
Unrelaxed Cell:
[[11.64247352 0. 0. ]
[ 0. 11.64247352 0. ]
[ 0. 0. 11.64247352]]
Unrelaxed Cell Vector:
[11.642473518848417, 0.0, 11.642473518848417, 0.0, 0.0, 11.642473518848417]
Unrelaxed Cell Energy:
-184.07815396864657
Energy of Unrelaxed Cell With Vacancy:
-184.07815396864657
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:29:46 -183.691449* 0.2312
FIRE: 1 14:29:46 -183.701136* 0.2344
FIRE: 2 14:29:46 -183.721276* 0.2406
FIRE: 3 14:29:46 -183.753573* 0.2499
FIRE: 4 14:29:46 -183.801067* 0.2618
FIRE: 5 14:29:46 -183.868849* 0.2927
FIRE: 6 14:29:46 -183.965263* 0.3603
FIRE: 7 14:29:46 -184.104023* 0.4553
FIRE: 8 14:29:46 -184.335610* 0.6094
FIRE: 9 14:29:46 -184.756267* 0.8771
FIRE: 10 14:29:46 -185.505132* 1.3046
FIRE: 11 14:29:46 -186.558228* 1.7514
FIRE: 12 14:29:46 -187.897977* 1.9197
FIRE: 13 14:29:46 -189.231192* 1.1717
FIRE: 14 14:29:46 -189.928836* 1.5043
FIRE: 15 14:29:46 -190.457214* 1.1202
FIRE: 16 14:29:46 -191.211235* 1.1129
FIRE: 17 14:29:46 -192.385922* 1.4086
FIRE: 18 14:29:46 -193.926268* 1.2884
FIRE: 19 14:29:46 -195.606538* 1.2925
FIRE: 20 14:29:46 -197.319209* 1.3455
FIRE: 21 14:29:46 -199.109442* 1.4605
FIRE: 22 14:29:46 -201.038752* 1.5081
FIRE: 23 14:29:46 -203.024744* 1.4661
FIRE: 24 14:29:46 -204.942737* 1.3190
FIRE: 25 14:29:46 -206.728461* 1.0617
FIRE: 26 14:29:46 -208.361200* 0.9805
FIRE: 27 14:29:46 -209.860303* 1.0360
FIRE: 28 14:29:46 -211.326185* 1.1368
FIRE: 29 14:29:46 -212.946744* 1.2600
FIRE: 30 14:29:46 -214.937299* 1.3934
FIRE: 31 14:29:46 -217.381548* 1.6677
FIRE: 32 14:29:46 -220.133959* 1.6905
FIRE: 33 14:29:46 -222.924000* 1.7746
FIRE: 34 14:29:46 -225.728586* 2.1811
FIRE: 35 14:29:46 -228.706534* 1.9713
FIRE: 36 14:29:46 -231.467301* 2.0246
FIRE: 37 14:29:46 -233.684750* 2.3068
FIRE: 38 14:29:46 -236.151665* 2.6246
FIRE: 39 14:29:46 -238.800394* 2.9412
FIRE: 40 14:29:46 -241.539589* 3.1880
FIRE: 41 14:29:46 -244.076919* 3.2355
FIRE: 42 14:29:46 -246.391254* 2.8312
FIRE: 43 14:29:46 -248.234164* 1.5437
FIRE: 44 14:29:46 -249.131875* 1.4193
FIRE: 45 14:29:46 -248.907975* 5.0423
FIRE: 46 14:29:46 -250.957669* 1.1172
FIRE: 47 14:29:46 -251.666310* 2.3439
FIRE: 48 14:29:46 -252.826391* 2.5496
FIRE: 49 14:29:46 -254.534089* 2.1033
FIRE: 50 14:29:46 -256.517985* 1.7475
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -118.498268
Iterations: 491
Function evaluations: 863
Current VFE: -118.49826770862302
Energy of Supercell: -184.07815396864657
Unrelaxed Cell Volume: 1578.1045659041065
Current Relaxed Cell Volume: 2403.219122946754
Current Relaxation Volume: -825.1145570426474
Current Cell:
[[ 1.60944772e+01 0.00000000e+00 0.00000000e+00]
[-3.09750186e-04 1.60944767e+01 0.00000000e+00]
[ 3.24971723e-04 3.89913097e-04 9.27768526e+00]]
System Collapsed. Volume significantly changed.