element(s):
['C']
AFLOW prototype label:
A_hP12_194_bc2f
Parameter names:
['a', 'c/a', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4678', '13.950077', '0.86916696', '0.13083843']
model name:
MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0. 0. 0.25 ]
[0.33333333 0.66666667 0.25 ]
[0.33333333 0.66666667 0.86916696]
[0.33333333 0.66666667 0.13083843]]
spacegroup = 194
cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]]
=========================================
Step Time Energy fmax
BFGS: 0 17:44:49 -88.328451 0.600363
BFGS: 1 17:44:49 -88.359111 0.333782
BFGS: 2 17:44:49 -88.370698 0.290842
BFGS: 3 17:44:49 -88.374234 0.265082
BFGS: 4 17:44:49 -88.393387 0.105224
BFGS: 5 17:44:49 -88.394499 0.104094
BFGS: 6 17:44:49 -88.394989 0.103739
BFGS: 7 17:44:49 -88.399710 0.137149
BFGS: 8 17:44:49 -88.406015 0.197626
BFGS: 9 17:44:49 -88.412989 0.232892
BFGS: 10 17:44:49 -88.420544 0.253688
BFGS: 11 17:44:49 -88.428479 0.264436
BFGS: 12 17:44:49 -88.436614 0.267143
BFGS: 13 17:44:49 -88.444772 0.262723
BFGS: 14 17:44:49 -88.452778 0.251461
BFGS: 15 17:44:49 -88.460441 0.233141
BFGS: 16 17:44:50 -88.467546 0.207010
BFGS: 17 17:44:50 -88.473823 0.171493
BFGS: 18 17:44:50 -88.478896 0.123280
BFGS: 19 17:44:50 -88.482085 0.052979
BFGS: 20 17:44:50 -88.482579 0.015059
BFGS: 21 17:44:50 -88.482677 0.003485
BFGS: 22 17:44:50 -88.482692 0.000625
BFGS: 23 17:44:50 -88.482692 0.000106
BFGS: 24 17:44:50 -88.482692 0.000004
BFGS: 25 17:44:50 -88.482692 0.000000
BFGS: 26 17:44:50 -88.482692 0.000000
BFGS: 27 17:44:50 -88.482692 0.000000
Minimization converged after 27 steps.
Maximum force component: 9.42463799927587e-10 eV/Angstrom
Maximum stress component: 1.9725868072877344e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0. 0. 0.25 ]
[0. 0. 0.75 ]
[0.33333333 0.66666667 0.25 ]
[0.66666667 0.33333333 0.75 ]
[0.33333333 0.66666667 0.86164034]
[0.66666667 0.33333333 0.36164034]
[0.66666667 0.33333333 0.13835966]
[0.33333333 0.66666667 0.63835966]
[0.33333333 0.66666667 0.13746623]
[0.66666667 0.33333333 0.63746623]
[0.66666667 0.33333333 0.86253377]
[0.33333333 0.66666667 0.36253377]]
cellpar = Cell([[2.4539281290696526, 2.569619748520795e-18, -9.801221472118292e-18], [-1.2269640645348263, 2.1251640988355365, -7.104891092918918e-16], [-2.3034254787339434e-16, -1.1619027689864275e-14, 32.51327722333824]])
forces = [[ 2.46891133e-30 -9.23362115e-31 3.00968467e-46]
[-3.06502928e-30 1.39704906e-30 -4.58043801e-46]
[ 1.81481997e-31 -3.14336039e-31 1.05089453e-46]
[-1.77449063e-30 8.38229437e-31 -2.75084007e-46]
[ 6.19636009e-27 3.12592854e-25 -8.74718784e-10]
[ 6.19523087e-27 3.12591456e-25 -8.74718784e-10]
[-6.19732800e-27 -3.12591177e-25 8.74718784e-10]
[-6.19781195e-27 -3.12591456e-25 8.74718784e-10]
[ 6.67678827e-27 3.36799871e-25 -9.42463800e-10]
[ 6.67501378e-27 3.36800150e-25 -9.42463800e-10]
[-6.67694959e-27 -3.36799591e-25 9.42463800e-10]
[-6.67436851e-27 -3.36801268e-25 9.42463800e-10]]
stress = [-1.97258681e-11 -1.97258681e-11 -6.44683471e-12 -1.15657180e-26
3.89830820e-27 5.57580554e-27]
energy per atom = -7.37355767704195
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0