element(s):
['C', 'Fe']
AFLOW prototype label:
AB2_oP6_58_a_g
Parameter names:
['a', 'b/a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5942', '1.0976013', '0.64781681', '0.25388226', '0.65830555']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'Fe']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.25388226 0.65830555 0.        ]]
spacegroup =  58
cell =  [[4.5942, 0, 0], [0, 5.0426, 0], [0, 0, 2.9762]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:40:29      -29.327219        2.5231
BFGS:    1 13:40:29      -29.568840        2.4645
BFGS:    2 13:40:29      -29.888521        2.3714
BFGS:    3 13:40:29      -30.189997        2.2609
BFGS:    4 13:40:29      -30.471981        2.1289
BFGS:    5 13:40:29      -30.732424        1.9707
BFGS:    6 13:40:29      -30.968432        1.7811
BFGS:    7 13:40:29      -31.176297        1.5552
BFGS:    8 13:40:29      -31.351714        1.2886
BFGS:    9 13:40:29      -31.490176        0.9792
BFGS:   10 13:40:29      -31.587569        0.6282
BFGS:   11 13:40:29      -31.641043        0.3087
BFGS:   12 13:40:29      -31.653430        0.2268
BFGS:   13 13:40:29      -31.656250        0.2359
BFGS:   14 13:40:29      -31.663579        0.2172
BFGS:   15 13:40:29      -31.667388        0.2389
BFGS:   16 13:40:29      -31.680870        0.3195
BFGS:   17 13:40:29      -31.690873        0.2508
BFGS:   18 13:40:29      -31.697988        0.0768
BFGS:   19 13:40:29      -31.699539        0.0336
BFGS:   20 13:40:29      -31.700060        0.0298
BFGS:   21 13:40:29      -31.700507        0.0508
BFGS:   22 13:40:29      -31.700640        0.0626
BFGS:   23 13:40:29      -31.700797        0.0654
BFGS:   24 13:40:29      -31.701739        0.0641
BFGS:   25 13:40:29      -31.702459        0.0425
BFGS:   26 13:40:29      -31.702907        0.0149
BFGS:   27 13:40:29      -31.702927        0.0103
BFGS:   28 13:40:29      -31.702937        0.0120
BFGS:   29 13:40:29      -31.702947        0.0124
BFGS:   30 13:40:29      -31.702973        0.0128
BFGS:   31 13:40:29      -31.703000        0.0129
BFGS:   32 13:40:29      -31.703017        0.0066
BFGS:   33 13:40:29      -31.703021        0.0014
BFGS:   34 13:40:29      -31.703021        0.0001
BFGS:   35 13:40:29      -31.703021        0.0000
BFGS:   36 13:40:29      -31.703021        0.0000
BFGS:   37 13:40:29      -31.703021        0.0000
Minimization converged after 37 steps.
Maximum force component: 6.991211675549948e-09 eV/Angstrom
Maximum stress component: 3.932289569404002e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe']
basis =  [[0.         0.         0.        ]
 [0.5        0.5        0.5       ]
 [0.29051263 0.70948737 0.        ]
 [0.70948737 0.29051263 0.        ]
 [0.20948737 0.20948737 0.5       ]
 [0.79051263 0.79051263 0.5       ]]
cellpar =  Cell([[4.430646276763194, -1.573452973611898e-35, 0.0], [-2.1050004187002706e-36, 4.430646276886518, 0.0], [0.0, 0.0, 2.7223288426913768]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-5.88163828e-09  6.99121168e-09  3.35552937e-32]
 [ 5.88163828e-09 -6.99121168e-09 -3.35552937e-32]
 [ 5.88163828e-09  6.99121168e-09  3.35552937e-32]
 [-5.88163828e-09 -6.99121168e-09 -3.35552937e-32]]
stress =  [3.93228957e-10 2.07038438e-10 6.86505222e-11 0.00000000e+00
 0.00000000e+00 2.00926065e-32]
energy per atom =  -5.283836864641597
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_oP6_58_a_g, while relaxed is AB2_tP6_136_a_f. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.