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: W bcc SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 [3.1811909973621373]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686

[Calculation]

Supercell Size:
 5
Unrelaxed Cell:
 [[15.90595499  0.          0.        ]
 [ 0.         15.90595499  0.        ]
 [ 0.          0.         15.90595499]]
Unrelaxed Cell Vector:
 [15.905954986810686, 0.0, 15.905954986810686, 0.0, 0.0, 15.905954986810686]
Unrelaxed Cell Energy:
 -2.2987721875841824
Energy of Unrelaxed Cell With Vacancy:
 -2.2987721875841824
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
FIRE:    0 18:33:40        0.778927*       0.4653
FIRE:    1 18:33:40        0.747964*       0.4000
FIRE:    2 18:33:40        0.703705*       0.2791
FIRE:    3 18:33:40        0.669919*       0.1215
FIRE:    4 18:33:40        0.660766*       0.0891
FIRE:    5 18:33:40        0.660049*       0.0852
FIRE:    6 18:33:41        0.658751*       0.0777
FIRE:    7 18:33:41        0.657116*       0.0669
FIRE:    8 18:33:41        0.655442*       0.0534
FIRE:    9 18:33:41        0.654020*       0.0378
FIRE:   10 18:33:41        0.653062*       0.0213
FIRE:   11 18:33:41        0.652637*       0.0160
FIRE:   12 18:33:41        0.652635*       0.0251
FIRE:   13 18:33:41        0.652612*       0.0247
FIRE:   14 18:33:41        0.652566*       0.0240
FIRE:   15 18:33:41        0.652500*       0.0229
FIRE:   16 18:33:41        0.652419*       0.0215
FIRE:   17 18:33:41        0.652328*       0.0199
FIRE:   18 18:33:42        0.652232*       0.0179
FIRE:   19 18:33:42        0.652137*       0.0158
FIRE:   20 18:33:42        0.652039*       0.0134
FIRE:   21 18:33:42        0.651946*       0.0104
FIRE:   22 18:33:42        0.651871*       0.0070
FIRE:   23 18:33:42        0.651823*       0.0055
FIRE:   24 18:33:42        0.651807*       0.0073
FIRE:   25 18:33:42        0.651806*       0.0073
FIRE:   26 18:33:42        0.651803*       0.0071
FIRE:   27 18:33:42        0.651800*       0.0069
FIRE:   28 18:33:42        0.651795*       0.0067
FIRE:   29 18:33:42        0.651790*       0.0064
FIRE:   30 18:33:42        0.651784*       0.0060
FIRE:   31 18:33:43        0.651778*       0.0056
FIRE:   32 18:33:43        0.651771*       0.0051
FIRE:   33 18:33:43        0.651763*       0.0045
FIRE:   34 18:33:43        0.651755*       0.0038
FIRE:   35 18:33:43        0.651746*       0.0030
FIRE:   36 18:33:43        0.651739*       0.0021
FIRE:   37 18:33:43        0.651733*       0.0019
FIRE:   38 18:33:43        0.651728*       0.0019
FIRE:   39 18:33:43        0.651725*       0.0021
FIRE:   40 18:33:43        0.651722*       0.0020
FIRE:   41 18:33:43        0.651721*       0.0018
FIRE:   42 18:33:44        0.651720*       0.0017
FIRE:   43 18:33:44        0.651720*       0.0017
FIRE:   44 18:33:44        0.651720*       0.0016
FIRE:   45 18:33:44        0.651719*       0.0015
FIRE:   46 18:33:44        0.651719*       0.0014
FIRE:   47 18:33:44        0.651718*       0.0013
FIRE:   48 18:33:44        0.651717*       0.0011
FIRE:   49 18:33:44        0.651717*       0.0009
Relaxation Completed. Steps: 49
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 2.933501
         Iterations: 675
         Function evaluations: 1115
Current VFE: 2.9335010662420933
Energy of Supercell: -2.2987721875841824
Unrelaxed Cell Volume: 4024.1971323891034
Current Relaxed Cell Volume: 4018.8323460313595
Current Relaxation Volume: 5.364786357743924
Current Cell:
 [[ 1.58988836e+01  0.00000000e+00  0.00000000e+00]
 [-3.21800856e-08  1.58988836e+01  0.00000000e+00]
 [ 2.02151289e-08  1.97215735e-08  1.58988836e+01]]
System Collapsed. System Energy significantly changed.