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: Mo bcc SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 [3.166686400771141]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686

[Calculation]

Supercell Size:
 5
Unrelaxed Cell:
 [[15.833432  0.        0.      ]
 [ 0.       15.833432  0.      ]
 [ 0.        0.       15.833432]]
Unrelaxed Cell Vector:
 [15.833432003855705, 0.0, 15.833432003855705, 0.0, 0.0, 15.833432003855705]
Unrelaxed Cell Energy:
 -0.3833917370177587
Energy of Unrelaxed Cell With Vacancy:
 -0.3833917370177587
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
FIRE:    0 13:45:47        2.564606*       0.4256
FIRE:    1 13:45:47        2.543719*       0.3805
FIRE:    2 13:45:47        2.510319*       0.2954
FIRE:    3 13:45:47        2.477343*       0.1805
FIRE:    4 13:45:47        2.456353*       0.0604
FIRE:    5 13:45:47        2.451633*       0.0697
FIRE:    6 13:45:47        2.451130*       0.0668
FIRE:    7 13:45:47        2.450196*       0.0611
FIRE:    8 13:45:48        2.448961*       0.0529
FIRE:    9 13:45:48        2.447596*       0.0424
FIRE:   10 13:45:48        2.446285*       0.0301
FIRE:   11 13:45:48        2.445197*       0.0198
FIRE:   12 13:45:48        2.444455*       0.0114
FIRE:   13 13:45:48        2.444090*       0.0119
FIRE:   14 13:45:48        2.444129*       0.0249
FIRE:   15 13:45:48        2.444114*       0.0246
FIRE:   16 13:45:48        2.444083*       0.0239
FIRE:   17 13:45:48        2.444039*       0.0230
FIRE:   18 13:45:48        2.443984*       0.0218
FIRE:   19 13:45:48        2.443921*       0.0203
FIRE:   20 13:45:48        2.443853*       0.0185
FIRE:   21 13:45:48        2.443784*       0.0165
FIRE:   22 13:45:49        2.443711*       0.0141
FIRE:   23 13:45:49        2.443638*       0.0112
FIRE:   24 13:45:49        2.443572*       0.0079
FIRE:   25 13:45:49        2.443524*       0.0041
FIRE:   26 13:45:49        2.443499*       0.0042
FIRE:   27 13:45:49        2.443498*       0.0053
FIRE:   28 13:45:49        2.443497*       0.0052
FIRE:   29 13:45:49        2.443495*       0.0051
FIRE:   30 13:45:49        2.443491*       0.0050
FIRE:   31 13:45:49        2.443488*       0.0047
FIRE:   32 13:45:49        2.443483*       0.0045
FIRE:   33 13:45:49        2.443478*       0.0042
FIRE:   34 13:45:49        2.443473*       0.0038
FIRE:   35 13:45:49        2.443467*       0.0034
FIRE:   36 13:45:49        2.443460*       0.0029
FIRE:   37 13:45:49        2.443454*       0.0023
FIRE:   38 13:45:49        2.443448*       0.0016
FIRE:   39 13:45:49        2.443444*       0.0010
FIRE:   40 13:45:49        2.443441*       0.0015
FIRE:   41 13:45:49        2.443441*       0.0021
FIRE:   42 13:45:49        2.443441*       0.0021
FIRE:   43 13:45:49        2.443440*       0.0020
FIRE:   44 13:45:49        2.443440*       0.0020
FIRE:   45 13:45:49        2.443440*       0.0019
FIRE:   46 13:45:49        2.443439*       0.0018
FIRE:   47 13:45:49        2.443439*       0.0017
FIRE:   48 13:45:50        2.443438*       0.0016
FIRE:   49 13:45:50        2.443438*       0.0014
FIRE:   50 13:45:50        2.443437*       0.0012
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
         Current function value: 2.812943
         Iterations: 567
         Function evaluations: 962
Current VFE: 2.812942579902633
Energy of Supercell: -0.3833917370177587
Unrelaxed Cell Volume: 3969.4029126215232
Current Relaxed Cell Volume: 3961.557766883798
Current Relaxation Volume: 7.8451457377250335
Current Cell:
 [[1.58229940e+01 0.00000000e+00 0.00000000e+00]
 [1.40188510e-05 1.58229940e+01 0.00000000e+00]
 [3.93555549e-05 2.15461023e-05 1.58229941e+01]]
System Collapsed. System Energy significantly changed.