element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.33333333 0.66666667 0. ]]
spacegroup = 191
cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
Step Time Energy fmax
BFGS: 0 15:35:51 -13.942776 6.320795
BFGS: 1 15:35:51 -14.092634 0.727037
BFGS: 2 15:35:51 -14.106399 0.411039
BFGS: 3 15:35:51 -14.115159 0.322233
BFGS: 4 15:35:51 -14.116220 0.323698
BFGS: 5 15:35:51 -14.124241 0.338175
BFGS: 6 15:35:51 -14.134898 0.525916
BFGS: 7 15:35:51 -14.146491 0.663210
BFGS: 8 15:35:51 -14.158854 0.774668
BFGS: 9 15:35:51 -14.171705 0.870835
BFGS: 10 15:35:51 -14.184836 0.954651
BFGS: 11 15:35:51 -14.198051 1.026115
BFGS: 12 15:35:51 -14.211134 1.083478
BFGS: 13 15:35:51 -14.223861 1.123237
BFGS: 14 15:35:51 -14.236024 1.139417
BFGS: 15 15:35:51 -14.247510 1.121637
BFGS: 16 15:35:51 -14.258531 1.049119
BFGS: 17 15:35:51 -14.270679 0.862193
BFGS: 18 15:35:51 -14.285937 0.555850
BFGS: 19 15:35:51 -14.304190 0.093623
BFGS: 20 15:35:51 -14.305572 0.022165
BFGS: 21 15:35:51 -14.305635 0.002421
BFGS: 22 15:35:51 -14.305636 0.000038
BFGS: 23 15:35:51 -14.305636 0.000000
BFGS: 24 15:35:51 -14.305636 0.000000
Minimization converged after 24 steps.
Maximum force component: 1.6547686072480598e-31 eV/Angstrom
Maximum stress component: 1.182821942640077e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C']
basis = [[0.33333333 0.66666667 0. ]
[0.66666666 0.33333334 0. ]]
cellpar = Cell([[2.5172021018602013, -7.414829738147743e-18, 7.735572542728463e-37], [-1.2586010509301007, 2.1799609666705186, -1.5492679037458443e-36], [-2.618802743087329e-35, -4.151577317593814e-35, 2.6806618848586488]])
forces = [[-1.65476861e-31 4.87439108e-49 9.32913865e-54]
[-1.65476861e-31 4.87439108e-49 -5.08524230e-68]]
stress = [ 1.18282194e-09 1.18282194e-09 -1.97188122e-11 1.85977075e-44
1.16616852e-44 -1.68051473e-25]
energy per atom = -7.152818053284278
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.33333333 0.66666667 0. ]]
spacegroup = 191
cell = [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
Step Time Energy fmax
BFGS: 0 15:35:52 -14.182837 1.029567
BFGS: 1 15:35:52 -14.208158 0.594223
BFGS: 2 15:35:52 -14.224663 0.327347
BFGS: 3 15:35:52 -14.226623 0.326988
BFGS: 4 15:35:52 -14.237080 0.355669
BFGS: 5 15:35:52 -14.247600 0.498656
BFGS: 6 15:35:52 -14.258652 0.573621
BFGS: 7 15:35:52 -14.269956 0.602356
BFGS: 8 15:35:52 -14.281028 0.588543
BFGS: 9 15:35:52 -14.291246 0.524757
BFGS: 10 15:35:52 -14.299723 0.383605
BFGS: 11 15:35:52 -14.304254 0.128861
BFGS: 12 15:35:52 -14.305444 0.042379
BFGS: 13 15:35:52 -14.305636 0.001178
BFGS: 14 15:35:52 -14.305636 0.000022
BFGS: 15 15:35:52 -14.305636 0.000000
BFGS: 16 15:35:52 -14.305636 0.000000
Minimization converged after 16 steps.
Maximum force component: 2.2389932773467392e-52 eV/Angstrom
Maximum stress component: 3.8822056888633446e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C']
basis = [[3.33333330e-01 6.66666670e-01 0.00000000e+00]
[6.66666663e-01 3.33333337e-01 3.72818135e-35]]
cellpar = Cell([[2.5172021014350783, -1.0322253648003972e-17, 1.3801421943452847e-36], [-1.2586010507175391, 2.179960966302351, 3.00161339555846e-36], [5.1368701994085797e-36, 1.3431043256791371e-37, 2.680661885595766]])
forces = [[4.29051418e-88 1.12181308e-89 2.23899328e-52]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-3.88220569e-13 -3.88220569e-13 -2.82350673e-13 8.72030638e-49
1.02844956e-48 1.25140872e-28]
energy per atom = -7.152818053284279
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0