element(s):
['C', 'Fe']
AFLOW prototype label:
AB2_oP12_62_c_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433']
model name:
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe', 'Fe']
representative atom coordinates = [[0.8026762 0.25 0.1703805 ]
[0.16541283 0.25 0.04518592]
[0.49285668 0.25 0.81631433]]
spacegroup = 62
cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]]
=========================================
Step Time Energy fmax
BFGS: 0 15:36:45 -60.154432 1.935893
BFGS: 1 15:36:45 -60.312887 1.887053
BFGS: 2 15:36:45 -60.584164 1.795413
BFGS: 3 15:36:45 -60.836456 1.699137
BFGS: 4 15:36:45 -61.069843 1.598353
BFGS: 5 15:36:45 -61.284551 1.493180
BFGS: 6 15:36:45 -61.480932 1.383735
BFGS: 7 15:36:45 -61.659434 1.270129
BFGS: 8 15:36:45 -61.820575 1.152454
BFGS: 9 15:36:45 -61.964905 1.030769
BFGS: 10 15:36:45 -62.092970 0.905087
BFGS: 11 15:36:45 -62.205263 0.775352
BFGS: 12 15:36:45 -62.302083 0.654318
BFGS: 13 15:36:45 -62.383550 0.530425
BFGS: 14 15:36:45 -62.449621 0.404046
BFGS: 15 15:36:45 -62.500183 0.379098
BFGS: 16 15:36:45 -62.535176 0.363670
BFGS: 17 15:36:45 -62.557358 0.316564
BFGS: 18 15:36:45 -62.572894 0.325418
BFGS: 19 15:36:45 -62.615934 0.403029
BFGS: 20 15:36:45 -62.636258 0.353227
BFGS: 21 15:36:45 -62.647770 0.280682
BFGS: 22 15:36:45 -62.656259 0.243503
BFGS: 23 15:36:45 -62.671468 0.227369
BFGS: 24 15:36:45 -62.692800 0.320797
BFGS: 25 15:36:45 -62.698924 0.436735
BFGS: 26 15:36:45 -62.712417 0.360559
BFGS: 27 15:36:45 -62.724634 0.299014
BFGS: 28 15:36:45 -62.741901 0.192363
BFGS: 29 15:36:45 -62.747590 0.156503
BFGS: 30 15:36:45 -62.754452 0.169824
BFGS: 31 15:36:45 -62.756818 0.186525
BFGS: 32 15:36:45 -62.764244 0.202315
BFGS: 33 15:36:45 -62.771103 0.173628
BFGS: 34 15:36:45 -62.777127 0.106056
BFGS: 35 15:36:45 -62.779970 0.096185
BFGS: 36 15:36:45 -62.781208 0.064529
BFGS: 37 15:36:45 -62.781810 0.055787
BFGS: 38 15:36:45 -62.782322 0.050653
BFGS: 39 15:36:45 -62.782763 0.056360
BFGS: 40 15:36:45 -62.783231 0.052970
BFGS: 41 15:36:45 -62.783659 0.060736
BFGS: 42 15:36:45 -62.783948 0.059211
BFGS: 43 15:36:45 -62.784136 0.053405
BFGS: 44 15:36:45 -62.784378 0.045627
BFGS: 45 15:36:45 -62.784874 0.049969
BFGS: 46 15:36:45 -62.785827 0.064739
BFGS: 47 15:36:45 -62.787155 0.068935
BFGS: 48 15:36:45 -62.788202 0.049933
BFGS: 49 15:36:45 -62.788629 0.024774
BFGS: 50 15:36:45 -62.788703 0.011539
BFGS: 51 15:36:45 -62.788723 0.004329
BFGS: 52 15:36:45 -62.788730 0.001377
BFGS: 53 15:36:45 -62.788731 0.000294
BFGS: 54 15:36:45 -62.788731 0.000062
BFGS: 55 15:36:46 -62.788731 0.000010
BFGS: 56 15:36:46 -62.788731 0.000002
BFGS: 57 15:36:46 -62.788731 0.000000
BFGS: 58 15:36:46 -62.788731 0.000000
BFGS: 59 15:36:46 -62.788731 0.000000
BFGS: 60 15:36:46 -62.788731 0.000000
Minimization converged after 60 steps.
Maximum force component: 1.8534284340340564e-09 eV/Angstrom
Maximum stress component: 8.785675582385283e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.77281258 0.25 0.18001124]
[0.72718742 0.75 0.68001124]
[0.22718742 0.75 0.81998876]
[0.27281258 0.25 0.31998876]
[0.18517965 0.25 0.03924642]
[0.31482035 0.75 0.53924642]
[0.81482035 0.75 0.96075358]
[0.68517965 0.25 0.46075358]
[0.50265738 0.25 0.80372309]
[0.99734262 0.75 0.30372309]
[0.49734262 0.75 0.19627691]
[0.00265738 0.25 0.69627691]]
cellpar = Cell([[5.6863609119388325, 7.311998071349073e-37, 0.0], [2.1256294370575582e-36, 2.688072095690376, 0.0], [0.0, 0.0, 6.736309001729862]])
forces = [[ 5.09252502e-10 6.54839426e-47 6.54439870e-10]
[-5.09252502e-10 -5.30128747e-31 6.54439870e-10]
[-5.09252502e-10 -6.54839426e-47 -6.54439870e-10]
[ 5.09252502e-10 -5.30128747e-31 -6.54439870e-10]
[ 6.08055015e-10 7.95193120e-31 1.85342843e-09]
[-6.08055015e-10 -7.95193120e-31 1.85342843e-09]
[-6.08055015e-10 -2.65064373e-31 -1.85342843e-09]
[ 6.08055015e-10 1.32532187e-30 -1.85342843e-09]
[-5.91595434e-10 -2.65064373e-31 1.82393017e-09]
[ 5.91595434e-10 2.65064373e-31 1.82393017e-09]
[ 5.91595434e-10 2.65064373e-31 -1.82393017e-09]
[-5.91595434e-10 -2.65064373e-31 -1.82393017e-09]]
stress = [ 5.40989562e-11 -8.78567558e-11 -6.13157479e-11 0.00000000e+00
0.00000000e+00 1.61277997e-33]
energy per atom = -5.232394270714811
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0