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: Nb bcc SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 [3.326464734971524]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686

[Calculation]

Supercell Size:
 5
Unrelaxed Cell:
 [[16.63232367  0.          0.        ]
 [ 0.         16.63232367  0.        ]
 [ 0.          0.         16.63232367]]
Unrelaxed Cell Vector:
 [16.63232367485762, 0.0, 16.63232367485762, 0.0, 0.0, 16.63232367485762]
Unrelaxed Cell Energy:
 -0.41296385463981433
Energy of Unrelaxed Cell With Vacancy:
 -0.41296385463981433
==========
Loop: 0
Position Relaxation...
      Step     Time          Energy         fmax
*Force-consistent energies used in optimization.
FIRE:    0 18:15:01        2.256261*       0.2786
FIRE:    1 18:15:01        2.243719*       0.2639
FIRE:    2 18:15:01        2.221664*       0.2428
FIRE:    3 18:15:01        2.194662*       0.2129
FIRE:    4 18:15:01        2.167565*       0.1759
FIRE:    5 18:15:01        2.144018*       0.1340
FIRE:    6 18:15:01        2.125719*       0.0945
FIRE:    7 18:15:01        2.112646*       0.1052
FIRE:    8 18:15:01        2.103626*       0.0928
FIRE:    9 18:15:01        2.100188*       0.0572
FIRE:   10 18:15:01        2.099832*       0.0558
FIRE:   11 18:15:01        2.099154*       0.0530
FIRE:   12 18:15:01        2.098219*       0.0490
FIRE:   13 18:15:01        2.097113*       0.0438
FIRE:   14 18:15:01        2.095939*       0.0376
FIRE:   15 18:15:01        2.094803*       0.0305
FIRE:   16 18:15:01        2.093803*       0.0244
FIRE:   17 18:15:01        2.092951*       0.0182
FIRE:   18 18:15:01        2.092393*       0.0107
FIRE:   19 18:15:01        2.092240*       0.0138
FIRE:   20 18:15:01        2.092233*       0.0136
FIRE:   21 18:15:01        2.092220*       0.0132
FIRE:   22 18:15:01        2.092201*       0.0126
FIRE:   23 18:15:01        2.092178*       0.0118
FIRE:   24 18:15:01        2.092152*       0.0109
FIRE:   25 18:15:01        2.092123*       0.0098
FIRE:   26 18:15:01        2.092094*       0.0086
FIRE:   27 18:15:01        2.092062*       0.0072
FIRE:   28 18:15:01        2.092031*       0.0054
FIRE:   29 18:15:01        2.092003*       0.0034
FIRE:   30 18:15:01        2.091981*       0.0016
FIRE:   31 18:15:01        2.091969*       0.0023
FIRE:   32 18:15:01        2.091967*       0.0032
FIRE:   33 18:15:01        2.091966*       0.0031
FIRE:   34 18:15:02        2.091965*       0.0031
FIRE:   35 18:15:02        2.091964*       0.0030
FIRE:   36 18:15:02        2.091963*       0.0029
FIRE:   37 18:15:02        2.091961*       0.0027
FIRE:   38 18:15:02        2.091959*       0.0026
FIRE:   39 18:15:02        2.091956*       0.0024
FIRE:   40 18:15:02        2.091954*       0.0022
FIRE:   41 18:15:02        2.091951*       0.0019
FIRE:   42 18:15:02        2.091949*       0.0016
FIRE:   43 18:15:02        2.091946*       0.0012
FIRE:   44 18:15:02        2.091944*       0.0008
Relaxation Completed. Steps: 44
Cell Size Relaxation...
Current VFE: 2.3058385602827265
Energy of Supercell: -0.41296385463981433
Unrelaxed Cell Volume: 4601.069401337547
Current Relaxed Cell Volume: 4544.671786443972
Current Relaxation Volume: 56.39761489357443
Current Cell:
 [[16.53573626  0.          0.        ]
 [-0.88919022 16.58302803  0.        ]
 [ 0.80775407  0.37475519 16.57353511]]
System Collapsed. System Energy significantly changed.