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 09:06:41      -38.266694        2.4715
BFGS:    1 09:06:41      -38.595079        2.3381
BFGS:    2 09:06:41      -39.020703        2.1245
BFGS:    3 09:06:41      -39.394849        1.8808
BFGS:    4 09:06:41      -39.711082        1.6066
BFGS:    5 09:06:41      -39.963472        1.3024
BFGS:    6 09:06:41      -40.147541        0.9708
BFGS:    7 09:06:41      -40.262058        0.6185
BFGS:    8 09:06:41      -40.313669        0.3220
BFGS:    9 09:06:41      -40.329982        0.3795
BFGS:   10 09:06:41      -40.372232        0.4244
BFGS:   11 09:06:41      -40.417528        0.3410
BFGS:   12 09:06:41      -40.447843        0.2837
BFGS:   13 09:06:41      -40.457748        0.1211
BFGS:   14 09:06:41      -40.458698        0.0560
BFGS:   15 09:06:41      -40.458767        0.0516
BFGS:   16 09:06:41      -40.459535        0.0477
BFGS:   17 09:06:41      -40.460294        0.0486
BFGS:   18 09:06:41      -40.460991        0.0278
BFGS:   19 09:06:41      -40.461174        0.0095
BFGS:   20 09:06:41      -40.461192        0.0015
BFGS:   21 09:06:41      -40.461192        0.0001
BFGS:   22 09:06:41      -40.461192        0.0000
BFGS:   23 09:06:41      -40.461192        0.0000
BFGS:   24 09:06:41      -40.461192        0.0000
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