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 LennardJones612_UniversalShifted__MO_959249795837_002 [1.25660913438]
CELL_SIZE_MIN: 6
CELL_SIZE_MAX: 8
Smallest System Size: 216
Largest System Size: 512

[Calculation]

Supercell Size:
6
Unrelaxed Cell:
[[7.53965481 0.         0.        ]
 [0.         7.53965481 0.        ]
 [0.         0.         7.53965481]]
Unrelaxed Cell Vector:
[7.539654806280001, 0.0, 7.539654806280001, 0.0, 0.0, 7.539654806280001]
Unrelaxed Cell Energy:
-6063.33676015
Energy of Unrelaxed Cell With Vacancy:
-6063.33676015
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy         fmax
FIRE:    0 03:34:26    -6007.194753       22.5958
FIRE:    1 03:34:26    -6012.879071       25.8377
FIRE:    2 03:34:26    -6022.287662       18.9603
FIRE:    3 03:34:26    -6035.639162       24.4163
FIRE:    4 03:34:27    -6049.134637       22.5352
FIRE:    5 03:34:27    -6061.390417       19.6430
FIRE:    6 03:34:27    -6060.393953       76.7751
FIRE:    7 03:34:27    -6067.958187       38.7155
FIRE:    8 03:34:27    -6072.991163       15.7790
FIRE:    9 03:34:27    -6073.747104       31.7647
FIRE:   10 03:34:27    -6075.230222       21.1325
FIRE:   11 03:34:27    -6076.913736       16.5825
FIRE:   12 03:34:27    -6077.700781       12.9229
FIRE:   13 03:34:27    -6077.867010       25.3925
FIRE:   14 03:34:27    -6078.056162       23.9470
FIRE:   15 03:34:27    -6078.397492       21.1037
FIRE:   16 03:34:27    -6078.825438       16.9693
FIRE:   17 03:34:27    -6079.261877       11.7345
FIRE:   18 03:34:27    -6079.638533       10.6460
FIRE:   19 03:34:27    -6079.923756       11.7034
FIRE:   20 03:34:27    -6080.141898       12.3646
FIRE:   21 03:34:27    -6080.383322       12.4902
FIRE:   22 03:34:27    -6080.737715       12.0508
FIRE:   23 03:34:27    -6081.259338       10.5128
FIRE:   24 03:34:27    -6081.871551        6.7542
FIRE:   25 03:34:27    -6082.334047        4.2350
FIRE:   26 03:34:27    -6082.518200       11.8789
FIRE:   27 03:34:27    -6082.686611       12.7561
FIRE:   28 03:34:27    -6082.937273        5.0290
FIRE:   29 03:34:27    -6082.767737       13.0153
FIRE:   30 03:34:27    -6082.820647       10.9864
FIRE:   31 03:34:27    -6082.897065        7.3287
FIRE:   32 03:34:27    -6082.958504        3.4717
FIRE:   33 03:34:27    -6082.985342        4.4136
FIRE:   34 03:34:27    -6082.992304        4.8174
FIRE:   35 03:34:27    -6082.996389        4.7113
FIRE:   36 03:34:27    -6083.004020        4.5034
FIRE:   37 03:34:27    -6083.014212        4.2024
FIRE:   38 03:34:27    -6083.025692        3.8209
FIRE:   39 03:34:27    -6083.037127        3.3750
FIRE:   40 03:34:27    -6083.047366        2.8846
FIRE:   41 03:34:27    -6083.055697        2.3745
FIRE:   42 03:34:27    -6083.062597        1.8250
FIRE:   43 03:34:27    -6083.068285        2.5134
FIRE:   44 03:34:27    -6083.073970        3.1674
FIRE:   45 03:34:27    -6083.081305        3.4076
FIRE:   46 03:34:27    -6083.091315        3.1289
FIRE:   47 03:34:27    -6083.103143        2.2733
FIRE:   48 03:34:27    -6083.113331        0.8723
FIRE:   49 03:34:27    -6083.117139        0.8421
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Warning: Maximum number of function evaluations has been exceeded.
Current VFE: -810.317843601
Energy of Supercell: -6063.33676015
Unrelaxed Cell Volume: 428.602192249
Current Relaxed Cell Volume: 372.177658763
Current Relaxation Volume: 56.424533486
Current Cell:
[[ 7.31990163  0.          0.        ]
 [-2.99939181  6.87345597  0.        ]
 [ 2.11152606  1.31809701  7.39724325]]
System Collapsed. Volume significantly changed.