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 14:28:57 -88.328451 0.6004
BFGS: 1 14:28:57 -88.359111 0.3338
BFGS: 2 14:28:57 -88.370698 0.2908
BFGS: 3 14:28:57 -88.374234 0.2651
BFGS: 4 14:28:57 -88.393387 0.1052
BFGS: 5 14:28:57 -88.394499 0.1041
BFGS: 6 14:28:57 -88.394989 0.1037
BFGS: 7 14:28:57 -88.399710 0.1371
BFGS: 8 14:28:57 -88.406015 0.1976
BFGS: 9 14:28:57 -88.412989 0.2329
BFGS: 10 14:28:57 -88.420544 0.2537
BFGS: 11 14:28:57 -88.428479 0.2644
BFGS: 12 14:28:57 -88.436614 0.2671
BFGS: 13 14:28:57 -88.444772 0.2627
BFGS: 14 14:28:57 -88.452778 0.2515
BFGS: 15 14:28:57 -88.460441 0.2331
BFGS: 16 14:28:57 -88.467546 0.2070
BFGS: 17 14:28:57 -88.473823 0.1715
BFGS: 18 14:28:57 -88.478896 0.1233
BFGS: 19 14:28:57 -88.482085 0.0530
BFGS: 20 14:28:57 -88.482579 0.0151
BFGS: 21 14:28:57 -88.482677 0.0035
BFGS: 22 14:28:57 -88.482692 0.0006
BFGS: 23 14:28:57 -88.482692 0.0001
BFGS: 24 14:28:57 -88.482692 0.0000
BFGS: 25 14:28:57 -88.482692 0.0000
BFGS: 26 14:28:57 -88.482692 0.0000
BFGS: 27 14:28:57 -88.482692 0.0000
Minimization converged after 27 steps.
Maximum force component: 9.423984253555116e-10 eV/Angstrom
Maximum stress component: 1.9725965941973122e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[1.56516714e-30 2.96959997e-30 2.50000000e-01]
[2.71895071e-30 5.19679995e-30 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]
[3.33333333e-01 6.66666667e-01 8.61640337e-01]
[6.66666667e-01 3.33333333e-01 3.61640337e-01]
[6.66666667e-01 3.33333333e-01 1.38359663e-01]
[3.33333333e-01 6.66666667e-01 6.38359663e-01]
[3.33333333e-01 6.66666667e-01 1.37466228e-01]
[6.66666667e-01 3.33333333e-01 6.37466228e-01]
[6.66666667e-01 3.33333333e-01 8.62533772e-01]
[3.33333333e-01 6.66666667e-01 3.62533772e-01]]
cellpar = Cell([[2.453928129069652, -5.34521058405177e-19, 1.771294133091869e-17], [-1.226964064534826, 2.1251640988355365, 9.870153657660512e-16], [3.162102517192704e-16, 1.5923215394222744e-14, 32.51327722333823]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-4.03293326e-32 6.98524531e-32 3.24424098e-47]
[ 1.61317330e-31 -2.79409812e-31 -1.29769639e-46]
[-8.06586652e-31 2.79409812e-31 1.25111957e-46]
[-8.50747124e-27 -4.28356473e-25 -8.74653176e-10]
[-8.50521279e-27 -4.28357032e-25 -8.74653176e-10]
[ 8.50747124e-27 4.28356473e-25 8.74653176e-10]
[ 8.50392225e-27 4.28359267e-25 8.74653176e-10]
[-9.16504206e-27 -4.61536606e-25 -9.42398425e-10]
[-9.16496141e-27 -4.61535628e-25 -9.42398425e-10]
[ 9.16665524e-27 4.61536047e-25 9.42398425e-10]
[ 9.16496141e-27 4.61536746e-25 9.42398425e-10]]
stress = [-1.97259659e-11 -1.97259659e-11 -6.44690805e-12 1.59019637e-26
-5.33916878e-27 8.04635999e-27]
energy per atom = -7.373557677041954
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0