element(s):
['C', 'Fe']
AFLOW prototype label:
AB3_hP8_182_c_g
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.998', '0.90814326', '0.31261232']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.31261232 0.         0.        ]]
spacegroup =  182
cell =  [[4.998, 0, 0], [-2.499, 4.3283949681146, 0], [0, 0, 4.5389]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:37:55      -38.266694         2.471505
BFGS:    1 12:37:55      -38.595079         2.338085
BFGS:    2 12:37:55      -39.020703         2.124470
BFGS:    3 12:37:55      -39.394849         1.880799
BFGS:    4 12:37:55      -39.711082         1.606573
BFGS:    5 12:37:55      -39.963472         1.302387
BFGS:    6 12:37:55      -40.147541         0.970830
BFGS:    7 12:37:55      -40.262058         0.618488
BFGS:    8 12:37:55      -40.313669         0.321998
BFGS:    9 12:37:55      -40.329982         0.379473
BFGS:   10 12:37:55      -40.372232         0.424418
BFGS:   11 12:37:55      -40.417528         0.340985
BFGS:   12 12:37:55      -40.447843         0.283701
BFGS:   13 12:37:55      -40.457748         0.121125
BFGS:   14 12:37:55      -40.458698         0.055977
BFGS:   15 12:37:55      -40.458767         0.051623
BFGS:   16 12:37:55      -40.459535         0.047697
BFGS:   17 12:37:55      -40.460294         0.048628
BFGS:   18 12:37:55      -40.460991         0.027815
BFGS:   19 12:37:55      -40.461174         0.009543
BFGS:   20 12:37:55      -40.461192         0.001497
BFGS:   21 12:37:55      -40.461192         0.000056
BFGS:   22 12:37:55      -40.461192         0.000006
BFGS:   23 12:37:55      -40.461192         0.000000
BFGS:   24 12:37:55      -40.461192         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.4330568752561092e-09 eV/Angstrom
Maximum stress component: 8.680558700960633e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [3.19684892e-01 3.33333344e-09 0.00000000e+00]
 [9.99999997e-01 3.19684899e-01 1.00363391e-32]
 [6.80315101e-01 6.80315108e-01 1.63669417e-32]
 [6.80315101e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 6.80315108e-01 5.00000000e-01]
 [3.19684892e-01 3.19684899e-01 5.00000000e-01]]
cellpar =  Cell([[4.6634114883594044, 4.897849547934962e-18, -2.1005457359470515e-37], [-2.3317057441797022, 4.038632817219444, 2.3017164333022124e-37], [9.142998894300334e-37, 9.418814341427352e-37, 4.310807859622485]])
forces =  [[ 3.83206563e-32 -6.63733238e-32  5.66771298e-31]
 [-1.83600831e-67 -1.89139489e-67 -8.65654600e-31]
 [-1.43305688e-09 -1.50528174e-27  3.45376260e-31]
 [ 7.16528438e-10 -1.24106366e-09 -2.83385649e-31]
 [ 7.16528438e-10  1.24106366e-09  4.25078474e-31]
 [ 1.43305688e-09  1.50455163e-27 -2.78957748e-31]
 [-7.16528438e-10  1.24106366e-09  2.83385649e-31]
 [-7.16528438e-10 -1.24106366e-09 -2.47962443e-31]]
stress =  [ 2.91696248e-11  2.91696248e-11 -8.68055870e-11 -1.51037971e-32
 -2.02472236e-47  6.38571813e-28]
energy per atom =  -5.057649056849854
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0