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:
EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005
==== 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 11:23:01 -29.633074 2.893014
BFGS: 1 11:23:01 -30.152307 2.625812
BFGS: 2 11:23:01 -30.638414 2.285570
BFGS: 3 11:23:01 -30.992635 1.952125
BFGS: 4 11:23:01 -31.241873 1.654377
BFGS: 5 11:23:01 -31.422007 2.025119
BFGS: 6 11:23:01 -32.447849 9.291547
BFGS: 7 11:23:01 -34.051657 6.068288
BFGS: 8 11:23:01 -34.242878 1.852754
BFGS: 9 11:23:01 -34.404245 1.794408
BFGS: 10 11:23:02 -34.820959 1.641196
BFGS: 11 11:23:02 -35.165905 1.392660
BFGS: 12 11:23:02 -35.482727 2.154204
BFGS: 13 11:23:02 -35.747125 2.197958
BFGS: 14 11:23:02 -35.926055 1.657454
BFGS: 15 11:23:02 -35.985511 0.434014
BFGS: 16 11:23:02 -35.989302 0.259208
BFGS: 17 11:23:02 -35.993847 0.530078
BFGS: 18 11:23:02 -36.002783 0.744499
BFGS: 19 11:23:02 -36.017264 0.786500
BFGS: 20 11:23:02 -36.031146 0.773204
BFGS: 21 11:23:02 -36.043998 0.769059
BFGS: 22 11:23:02 -36.055599 0.761348
BFGS: 23 11:23:02 -36.065890 0.746090
BFGS: 24 11:23:02 -36.074886 0.724083
BFGS: 25 11:23:02 -36.082657 0.691154
BFGS: 26 11:23:02 -36.089411 0.667299
BFGS: 27 11:23:02 -36.095164 0.460671
BFGS: 28 11:23:02 -36.095772 0.241864
BFGS: 29 11:23:02 -36.097275 0.078881
BFGS: 30 11:23:02 -36.097544 0.085680
BFGS: 31 11:23:02 -36.097662 0.025741
BFGS: 32 11:23:02 -36.097667 0.005136
BFGS: 33 11:23:02 -36.097667 0.000102
BFGS: 34 11:23:02 -36.097667 0.000005
BFGS: 35 11:23:02 -36.097667 0.000000
BFGS: 36 11:23:02 -36.097667 0.000000
Minimization converged after 36 steps.
Maximum force component: 1.5819300050356017e-09 eV/Angstrom
Maximum stress component: 2.0107529203263767e-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]
[3.14710092e-01 3.33333344e-09 2.55508349e-33]
[9.99999997e-01 3.14710099e-01 1.00605150e-32]
[6.85289901e-01 6.85289908e-01 0.00000000e+00]
[6.85289901e-01 3.33333344e-09 5.00000000e-01]
[9.99999997e-01 6.85289908e-01 5.00000000e-01]
[3.14710092e-01 3.14710099e-01 5.00000000e-01]]
cellpar = Cell([[4.483408109030553, -4.445101889632205e-17, 1.0931318057100273e-35], [-2.2417040545152767, 3.8827453179536087, 8.607478725952863e-37], [-1.0966964853902383e-35, 6.680829255164988e-35, 4.605303319451181]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-3.77257107e-29 1.63357119e-29 9.68784999e-30]
[ 1.58193001e-09 -1.56759722e-26 9.68784999e-30]
[-7.90965003e-10 1.36999157e-09 -5.75216093e-30]
[-7.90965003e-10 -1.36999157e-09 -1.08988312e-29]
[-1.58193001e-09 1.56923079e-26 -9.68784999e-30]
[ 7.90965003e-10 -1.36999157e-09 -9.38510468e-30]
[ 7.90965003e-10 1.36999157e-09 9.68784999e-30]]
stress = [ 1.69037671e-10 1.69037671e-10 2.01075292e-10 2.35289213e-31
1.01883218e-31 -7.35557987e-26]
energy per atom = -4.51220839828036
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0