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: F sc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 [3.293369919061661]
CELL_SIZE_MIN: 6
CELL_SIZE_MAX: 8
Smallest System Size: 216
Largest System Size: 512

[Calculation]

Supercell Size:
 6
Unrelaxed Cell:
 [[19.76021951  0.          0.        ]
 [ 0.         19.76021951  0.        ]
 [ 0.          0.         19.76021951]]
Unrelaxed Cell Vector:
 [19.760219514369968, 0.0, 19.760219514369968, 0.0, 0.0, 19.760219514369968]
Unrelaxed Cell Energy:
 -139.7347565872647
Energy of Unrelaxed Cell With Vacancy:
 -139.7347565872647
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy          fmax
FIRE:    0 13:24:18     -138.440916         0.369857
FIRE:    1 13:24:18     -138.450745         0.366237
FIRE:    2 13:24:18     -138.469972         0.359045
FIRE:    3 13:24:18     -138.497770         0.348387
FIRE:    4 13:24:19     -138.532974         0.334422
FIRE:    5 13:24:19     -138.574170         0.317366
FIRE:    6 13:24:19     -138.619795         0.297503
FIRE:    7 13:24:19     -138.668255         0.275189
FIRE:    8 13:24:19     -138.723316         0.248183
FIRE:    9 13:24:19     -138.783806         0.216277
FIRE:   10 13:24:19     -138.847903         0.179726
FIRE:   11 13:24:19     -138.913343         0.140474
FIRE:   12 13:24:19     -138.978361         0.144880
FIRE:   13 13:24:19     -139.041954         0.141789
FIRE:   14 13:24:19     -139.099944         0.131166
FIRE:   15 13:24:19     -139.149661         0.114953
FIRE:   16 13:24:20     -139.191348         0.094890
FIRE:   17 13:24:20     -139.222570         0.071669
FIRE:   18 13:24:20     -139.242998         0.045851
FIRE:   19 13:24:20     -139.252801         0.030412
FIRE:   20 13:24:20     -139.253315         0.036311
FIRE:   21 13:24:20     -139.254283         0.034850
FIRE:   22 13:24:20     -139.256045         0.032001
FIRE:   23 13:24:20     -139.258292         0.027901
FIRE:   24 13:24:20     -139.260646         0.022739
FIRE:   25 13:24:20     -139.262736         0.016742
FIRE:   26 13:24:20     -139.264281         0.010183
FIRE:   27 13:24:20     -139.265161         0.008216
FIRE:   28 13:24:20     -139.265445         0.007259
FIRE:   29 13:24:21     -139.265468         0.007185
FIRE:   30 13:24:21     -139.265512         0.007037
FIRE:   31 13:24:21     -139.265574         0.006817
FIRE:   32 13:24:21     -139.265650         0.006526
FIRE:   33 13:24:21     -139.265734         0.006165
FIRE:   34 13:24:21     -139.265821         0.005738
FIRE:   35 13:24:21     -139.265905         0.005245
FIRE:   36 13:24:21     -139.265989         0.004627
FIRE:   37 13:24:21     -139.266063         0.003861
FIRE:   38 13:24:21     -139.266118         0.002923
FIRE:   39 13:24:21     -139.266146         0.001811
FIRE:   40 13:24:21     -139.266147         0.002023
FIRE:   41 13:24:22     -139.266148         0.001995
FIRE:   42 13:24:22     -139.266151         0.001940
FIRE:   43 13:24:22     -139.266155         0.001857
FIRE:   44 13:24:22     -139.266159         0.001750
FIRE:   45 13:24:22     -139.266165         0.001709
FIRE:   46 13:24:22     -139.266170         0.001696
FIRE:   47 13:24:22     -139.266176         0.001676
FIRE:   48 13:24:22     -139.266183         0.001645
FIRE:   49 13:24:22     -139.266190         0.001596
FIRE:   50 13:24:22     -139.266196         0.001520
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Current VFE: -15.294140045899212
Energy of Supercell: -139.7347565872647
Unrelaxed Cell Volume: 7715.699312018695
Current Relaxed Cell Volume: 7160.626852325368
Current Relaxation Volume: 555.0724596933269
Current Cell:
 [[19.90338221  0.          0.        ]
 [ 9.86285998 18.72618129  0.        ]
 [-2.60688815 -0.5400057  19.21210433]]
System Collapsed. System Energy significantly changed.