element(s):
['C', 'Fe']
AFLOW prototype label:
AB4_tI10_87_a_h
Parameter names:
['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:
['6.7467', '0.42063527', '0.92282991', '0.71989371']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Fe']
representative atom coordinates = [[0. 0. 0. ]
[0.92282991 0.71989371 0. ]]
spacegroup = 87
cell = [[6.7467, 0, 0], [0, 6.7467, 0], [0, 0, 2.8379]]
=========================================
Step Time Energy fmax
BFGS: 0 17:47:28 -89.927881 9.348675
BFGS: 1 17:47:28 -92.573385 7.830210
BFGS: 2 17:47:28 -93.440341 7.611029
BFGS: 3 17:47:28 -94.182749 7.411696
BFGS: 4 17:47:28 -94.819682 7.194541
BFGS: 5 17:47:28 -95.367659 6.962553
BFGS: 6 17:47:28 -95.844778 6.704371
BFGS: 7 17:47:28 -96.265977 6.435149
BFGS: 8 17:47:28 -96.642765 6.158694
BFGS: 9 17:47:28 -96.984020 5.880216
BFGS: 10 17:47:28 -97.296857 5.621051
BFGS: 11 17:47:29 -97.586258 5.324213
BFGS: 12 17:47:29 -97.854751 5.014618
BFGS: 13 17:47:29 -98.104506 4.689793
BFGS: 14 17:47:29 -98.336844 4.345869
BFGS: 15 17:47:29 -98.552303 3.978718
BFGS: 16 17:47:29 -98.750956 3.601189
BFGS: 17 17:47:29 -98.932431 3.174218
BFGS: 18 17:47:29 -99.094933 2.710449
BFGS: 19 17:47:30 -99.236680 2.204758
BFGS: 20 17:47:30 -99.355483 1.652599
BFGS: 21 17:47:30 -99.448759 1.050291
BFGS: 22 17:47:30 -99.513654 0.598075
BFGS: 23 17:47:30 -99.547508 0.556766
BFGS: 24 17:47:30 -99.556035 0.465599
BFGS: 25 17:47:30 -99.566873 0.350763
BFGS: 26 17:47:30 -99.571270 0.118989
BFGS: 27 17:47:31 -99.571840 0.033725
BFGS: 28 17:47:31 -99.571884 0.013721
BFGS: 29 17:47:31 -99.571891 0.004534
BFGS: 30 17:47:31 -99.571892 0.001007
BFGS: 31 17:47:32 -99.571892 0.000097
BFGS: 32 17:47:32 -99.571892 0.000009
BFGS: 33 17:47:32 -99.571892 0.000000
BFGS: 34 17:47:32 -99.571892 0.000000
Minimization converged after 34 steps.
Maximum force component: 7.414662787341007e-09 eV/Angstrom
Maximum stress component: 6.821608862458635e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[9.11707360e-01 7.15149779e-01 0.00000000e+00]
[8.82926401e-02 2.84850221e-01 0.00000000e+00]
[2.84850221e-01 9.11707360e-01 0.00000000e+00]
[7.15149779e-01 8.82926401e-02 9.20249025e-34]
[4.11707360e-01 2.15149779e-01 5.00000000e-01]
[5.88292640e-01 7.84850221e-01 5.00000000e-01]
[7.84850221e-01 4.11707360e-01 5.00000000e-01]
[2.15149779e-01 5.88292640e-01 5.00000000e-01]]
cellpar = Cell([[6.718471181173839, 2.257462841832099e-18, -4.789501667830801e-32], [-2.2574628418320967e-18, 6.7184711811738405, 2.2384903248678982e-17], [-8.209182439755294e-32, 1.043182771083994e-17, 2.511402752615093]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 3.67005977e-09 -7.41466279e-09 -2.47044437e-26]
[-3.67005977e-09 7.41466279e-09 2.47045675e-26]
[ 7.41466279e-09 3.67005977e-09 1.22280695e-26]
[-7.41466279e-09 -3.67005977e-09 -1.22280695e-26]
[ 3.67005977e-09 -7.41466279e-09 -2.47044747e-26]
[-3.67005977e-09 7.41466279e-09 2.47045056e-26]
[ 7.41466279e-09 3.67005977e-09 1.22279457e-26]
[-7.41466279e-09 -3.67005977e-09 -1.22280695e-26]]
stress = [-3.20416203e-10 -3.20416203e-10 -6.82160886e-10 -1.84387493e-25
-1.82630649e-34 2.05580862e-44]
energy per atom = -9.957189213670354
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0