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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 09:05:38      -85.852024        7.8253
BFGS:    1 09:05:38      -86.950257        7.0186
BFGS:    2 09:05:39      -87.937506        6.1686
BFGS:    3 09:05:39      -88.807953        5.2616
BFGS:    4 09:05:39      -89.512744        4.2967
BFGS:    5 09:05:39      -90.029416        3.1936
BFGS:    6 09:05:39      -90.347476        1.9535
BFGS:    7 09:05:39      -90.473698        0.6438
BFGS:    8 09:05:40      -90.480907        0.2775
BFGS:    9 09:05:40      -90.484176        0.2774
BFGS:   10 09:05:40      -90.497318        0.2472
BFGS:   11 09:05:40      -90.499928        0.0971
BFGS:   12 09:05:40      -90.500274        0.0146
BFGS:   13 09:05:41      -90.500281        0.0012
BFGS:   14 09:05:41      -90.500281        0.0005
BFGS:   15 09:05:41      -90.500281        0.0000
BFGS:   16 09:05:41      -90.500281        0.0000
BFGS:   17 09:05:41      -90.500281        0.0000
Minimization converged after 17 steps.
Maximum force component: 7.244509315858381e-10 eV/Angstrom
Maximum stress component: 1.2639892685700263e-10 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]
 [3.06038582e-01 3.33333344e-09 0.00000000e+00]
 [9.99999997e-01 3.06038589e-01 0.00000000e+00]
 [6.93961411e-01 6.93961418e-01 0.00000000e+00]
 [6.93961411e-01 3.33333344e-09 5.00000000e-01]
 [9.99999997e-01 6.93961418e-01 5.00000000e-01]
 [3.06038582e-01 3.06038589e-01 5.00000000e-01]]
cellpar =  Cell([[4.815055042861006, 1.0324516946172586e-17, -1.2886339342010645e-36], [-2.407527521430503, 4.169959987737999, 1.8820833742380337e-36], [2.9390092114604167e-36, -6.529475195259137e-36, 4.289625862594582]])
forces =  [[ 6.33068113e-30 -2.19301227e-30  2.25594543e-30]
 [-3.16534057e-31  5.48253068e-31  4.51189085e-30]
 [-7.24450932e-10 -1.55557212e-27 -2.25594543e-30]
 [ 3.62225466e-10 -6.27392911e-10 -2.81993178e-31]
 [ 3.62225466e-10  6.27392911e-10  1.12797271e-30]
 [ 7.24450932e-10  1.55337911e-27 -1.93881907e-46]
 [-3.62225466e-10  6.27392911e-10  5.63986357e-31]
 [-3.62225466e-10 -6.27392911e-10  2.25594543e-30]]
stress =  [ 1.26398927e-10  1.26398927e-10  6.90017828e-11  7.09777876e-47
 -1.03101098e-46 -4.57964335e-26]
energy per atom =  -11.312535148357007
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0