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 13:33:37      -29.327219         2.523096
BFGS:    1 13:33:37      -29.568840         2.464532
BFGS:    2 13:33:37      -29.888521         2.371392
BFGS:    3 13:33:37      -30.189997         2.260871
BFGS:    4 13:33:37      -30.471981         2.128876
BFGS:    5 13:33:37      -30.732424         1.970668
BFGS:    6 13:33:37      -30.968432         1.781117
BFGS:    7 13:33:37      -31.176297         1.555178
BFGS:    8 13:33:37      -31.351714         1.288640
BFGS:    9 13:33:37      -31.490176         0.979221
BFGS:   10 13:33:37      -31.587569         0.628235
BFGS:   11 13:33:37      -31.641043         0.308739
BFGS:   12 13:33:37      -31.653430         0.226772
BFGS:   13 13:33:37      -31.656250         0.235870
BFGS:   14 13:33:37      -31.663579         0.217202
BFGS:   15 13:33:37      -31.667388         0.238923
BFGS:   16 13:33:37      -31.680870         0.319518
BFGS:   17 13:33:37      -31.690873         0.250806
BFGS:   18 13:33:37      -31.697988         0.076765
BFGS:   19 13:33:37      -31.699539         0.033623
BFGS:   20 13:33:37      -31.700060         0.029810
BFGS:   21 13:33:37      -31.700507         0.050801
BFGS:   22 13:33:37      -31.700640         0.062567
BFGS:   23 13:33:37      -31.700797         0.065439
BFGS:   24 13:33:37      -31.701739         0.064082
BFGS:   25 13:33:37      -31.702459         0.042461
BFGS:   26 13:33:37      -31.702907         0.014865
BFGS:   27 13:33:37      -31.702927         0.010337
BFGS:   28 13:33:37      -31.702937         0.012045
BFGS:   29 13:33:37      -31.702947         0.012445
BFGS:   30 13:33:37      -31.702973         0.012803
BFGS:   31 13:33:37      -31.703000         0.012935
BFGS:   32 13:33:37      -31.703017         0.006643
BFGS:   33 13:33:37      -31.703021         0.001360
BFGS:   34 13:33:37      -31.703021         0.000064
BFGS:   35 13:33:37      -31.703021         0.000008
BFGS:   36 13:33:37      -31.703021         0.000001
BFGS:   37 13:33:37      -31.703021         0.000000
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 =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.90512631e-01 7.09487369e-01 3.57350283e-36]
 [7.09487369e-01 2.90512631e-01 5.46099778e-37]
 [2.09487369e-01 2.09487369e-01 5.00000000e-01]
 [7.90512631e-01 7.90512631e-01 5.00000000e-01]]
cellpar =  Cell([[4.430646276763194, -6.289388223816827e-36, 0.0], [2.49541103918488e-35, 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.