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 11:22:30      -38.266694         2.471505
BFGS:    1 11:22:30      -38.595079         2.338085
BFGS:    2 11:22:30      -39.020703         2.124470
BFGS:    3 11:22:30      -39.394849         1.880799
BFGS:    4 11:22:30      -39.711082         1.606573
BFGS:    5 11:22:30      -39.963472         1.302387
BFGS:    6 11:22:30      -40.147541         0.970830
BFGS:    7 11:22:30      -40.262058         0.618488
BFGS:    8 11:22:30      -40.313669         0.321998
BFGS:    9 11:22:30      -40.329982         0.379473
BFGS:   10 11:22:30      -40.372232         0.424418
BFGS:   11 11:22:30      -40.417528         0.340985
BFGS:   12 11:22:30      -40.447843         0.283701
BFGS:   13 11:22:31      -40.457748         0.121125
BFGS:   14 11:22:31      -40.458698         0.055977
BFGS:   15 11:22:31      -40.458767         0.051623
BFGS:   16 11:22:31      -40.459535         0.047697
BFGS:   17 11:22:31      -40.460294         0.048628
BFGS:   18 11:22:31      -40.460991         0.027815
BFGS:   19 11:22:31      -40.461174         0.009543
BFGS:   20 11:22:31      -40.461192         0.001497
BFGS:   21 11:22:31      -40.461192         0.000056
BFGS:   22 11:22:31      -40.461192         0.000006
BFGS:   23 11:22:31      -40.461192         0.000000
BFGS:   24 11:22:31      -40.461192         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.4330590539651775e-09 eV/Angstrom
Maximum stress component: 8.680600681736957e-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 0.00000000e+00]
 [6.80315101e-01 6.80315108e-01 0.00000000e+00]
 [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([[4.663411488359404, 3.754589875210836e-18, -4.363232195339481e-38], [-2.331705744179702, 4.038632817219443, 5.169670813886707e-37], [-1.1176191046655129e-36, 1.1378840619990267e-36, 4.310807859622485]])
forces =  [[-4.21527220e-31  1.99119971e-31 -2.83385649e-31]
 [ 6.13130501e-31 -2.65493295e-31 -7.08464123e-32]
 [-1.43305905e-09 -1.15377959e-27 -2.83385649e-31]
 [ 7.16529527e-10 -1.24106555e-09  2.21395038e-31]
 [ 7.16529527e-10  1.24106555e-09 -2.12539237e-31]
 [ 1.43305905e-09  1.15371322e-27 -7.08464123e-32]
 [-7.16529527e-10  1.24106555e-09  1.58863175e-46]
 [-7.16529527e-10 -1.24106555e-09 -4.07366871e-31]]
stress =  [ 2.91690174e-11  2.91690174e-11 -8.68060068e-11  4.71993659e-34
  8.17516999e-34 -6.58067171e-27]
energy per atom =  -5.057649056849855
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0