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 Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 [1.829226039350033]
CELL_SIZE_MIN: 6
CELL_SIZE_MAX: 8
Smallest System Size: 216
Largest System Size: 512
[Calculation]
Supercell Size:
6
Unrelaxed Cell:
[[10.97535624 0. 0. ]
[ 0. 10.97535624 0. ]
[ 0. 0. 10.97535624]]
Unrelaxed Cell Vector:
[10.975356236100199, 0.0, 10.975356236100199, 0.0, 0.0, 10.975356236100199]
Unrelaxed Cell Energy:
-235.53337400428873
Energy of Unrelaxed Cell With Vacancy:
-235.53337400428873
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
*Force-consistent energies used in optimization.
FIRE: 0 14:27:19 -234.556482* 1.0712
FIRE: 1 14:27:19 -234.708554* 1.0316
FIRE: 2 14:27:19 -235.033734* 1.0479
FIRE: 3 14:27:19 -235.666014* 1.5142
FIRE: 4 14:27:19 -236.942979* 1.4975
FIRE: 5 14:27:19 -238.663085* 1.7539
FIRE: 6 14:27:19 -241.012725* 2.6142
FIRE: 7 14:27:19 -244.693033* 3.8306
FIRE: 8 14:27:19 -249.854734* 5.1085
FIRE: 9 14:27:19 -256.234806* 5.7439
FIRE: 10 14:27:19 -263.091930* 5.0594
FIRE: 11 14:27:19 -269.489186* 4.1485
FIRE: 12 14:27:19 -275.387184* 4.7045
FIRE: 13 14:27:19 -281.621872* 5.3156
FIRE: 14 14:27:19 -288.530501* 5.9758
FIRE: 15 14:27:19 -296.093345* 6.4950
FIRE: 16 14:27:19 -304.297839* 6.5563
FIRE: 17 14:27:19 -313.021790* 5.8534
FIRE: 18 14:27:19 -322.108061* 6.4124
FIRE: 19 14:27:19 -331.528003* 7.1334
FIRE: 20 14:27:19 -341.430962* 7.6448
FIRE: 21 14:27:19 -351.550277* 7.5721
FIRE: 22 14:27:19 -361.538435* 6.5146
FIRE: 23 14:27:19 -370.859119* 5.8576
FIRE: 24 14:27:19 -379.244398* 6.2481
FIRE: 25 14:27:19 -387.494765* 6.3499
FIRE: 26 14:27:19 -395.848550* 5.9700
FIRE: 27 14:27:19 -404.308000* 5.1177
FIRE: 28 14:27:19 -412.770966* 5.0830
FIRE: 29 14:27:19 -421.002947* 4.9324
FIRE: 30 14:27:19 -428.784392* 4.6419
FIRE: 31 14:27:19 -435.756642* 4.2688
FIRE: 32 14:27:19 -441.349811* 3.8304
FIRE: 33 14:27:19 -444.782133* 7.8838
FIRE: 34 14:27:19 -447.157627* 9.8449
FIRE: 35 14:27:19 -450.318809* 9.3510
FIRE: 36 14:27:19 -455.010740* 8.5116
FIRE: 37 14:27:19 -460.001775* 5.5431
FIRE: 38 14:27:19 -463.361860* 2.4640
FIRE: 39 14:27:19 -465.300430* 1.7916
FIRE: 40 14:27:19 -466.398635* 3.3821
FIRE: 41 14:27:19 -467.269621* 4.2605
FIRE: 42 14:27:19 -468.421469* 4.1846
FIRE: 43 14:27:19 -469.837889* 3.1904
FIRE: 44 14:27:19 -471.027878* 1.8309
FIRE: 45 14:27:19 -471.445676* 2.2517
FIRE: 46 14:27:19 -473.365453* 2.7114
FIRE: 47 14:27:19 -475.672949* 2.0534
FIRE: 48 14:27:19 -478.075530* 4.1530
FIRE: 49 14:27:19 -482.937316* 5.9825
FIRE: 50 14:27:19 -487.295894* 1.9220
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -255.404270
Iterations: 498
Function evaluations: 862
Current VFE: -255.40426957136864
Energy of Supercell: -235.53337400428873
Unrelaxed Cell Volume: 1322.074340136114
Current Relaxed Cell Volume: 1382.6330408322708
Current Relaxation Volume: -60.55870069615685
Current Cell:
[[ 1.11404391e+01 0.00000000e+00 0.00000000e+00]
[-2.59476170e-05 1.11404391e+01 0.00000000e+00]
[-1.64075340e-05 -2.23651530e-05 1.11404391e+01]]
System Collapsed. System Energy significantly changed.