element(s):
['C']
AFLOW prototype label:
A_hR4_166_2c
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.467734', '14.757233', '0.94637264', '0.72030293']
model name:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0. 0. 0.44637264]
[0. 0. 0.22030293]]
spacegroup = 166
cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]]
=========================================
Step Time Energy fmax
BFGS: 0 15:08:38 -83.762056 0.984918
BFGS: 1 15:08:38 -83.790874 0.914982
BFGS: 2 15:08:38 -83.872557 0.671896
BFGS: 3 15:08:38 -83.927830 0.437229
BFGS: 4 15:08:38 -83.960930 0.210884
BFGS: 5 15:08:38 -83.974611 0.139631
BFGS: 6 15:08:38 -83.976531 0.101252
BFGS: 7 15:08:38 -83.978503 0.083518
BFGS: 8 15:08:38 -83.979333 0.083024
BFGS: 9 15:08:38 -83.981853 0.130168
BFGS: 10 15:08:38 -83.987407 0.195669
BFGS: 11 15:08:38 -83.998228 0.271129
BFGS: 12 15:08:38 -84.263449 1.338796
BFGS: 13 15:08:38 -84.334545 0.600283
BFGS: 14 15:08:38 -84.363481 0.203164
BFGS: 15 15:08:38 -84.367577 0.201640
BFGS: 16 15:08:38 -84.395038 0.280286
BFGS: 17 15:08:38 -84.425790 0.382922
BFGS: 18 15:08:38 -84.457859 0.437447
BFGS: 19 15:08:38 -84.491635 0.468674
BFGS: 20 15:08:38 -84.526413 0.483468
BFGS: 21 15:08:38 -84.561467 0.483951
BFGS: 22 15:08:38 -84.596042 0.470363
BFGS: 23 15:08:38 -84.629316 0.441859
BFGS: 24 15:08:38 -84.660366 0.396625
BFGS: 25 15:08:38 -84.688118 0.331436
BFGS: 26 15:08:38 -84.711214 0.262582
BFGS: 27 15:08:38 -84.727281 0.130027
BFGS: 28 15:08:38 -84.732457 0.079595
BFGS: 29 15:08:38 -84.735560 0.006780
BFGS: 30 15:08:38 -84.735576 0.000899
BFGS: 31 15:08:38 -84.735577 0.000038
BFGS: 32 15:08:38 -84.735577 0.000009
BFGS: 33 15:08:38 -84.735577 0.000000
BFGS: 34 15:08:38 -84.735577 0.000000
Minimization converged after 34 steps.
Maximum force component: 2.956759170264248e-10 eV/Angstrom
Maximum stress component: 1.41461647339561e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.00000000e+00 0.00000000e+00 4.56435160e-01]
[0.00000000e+00 1.03900403e-16 5.43564840e-01]
[6.66666667e-01 3.33333333e-01 7.89768493e-01]
[6.66666667e-01 3.33333333e-01 8.76898173e-01]
[3.33333333e-01 6.66666667e-01 1.23101827e-01]
[3.33333333e-01 6.66666667e-01 2.10231507e-01]
[1.14897458e-17 1.45177443e-30 2.09075198e-01]
[1.00000000e+00 4.35532328e-30 7.90924802e-01]
[6.66666667e-01 3.33333333e-01 5.42408532e-01]
[6.66666667e-01 3.33333333e-01 1.24258135e-01]
[3.33333333e-01 6.66666667e-01 8.75741865e-01]
[3.33333333e-01 6.66666667e-01 4.57591468e-01]]
cellpar = Cell([[2.5097510884516834, -9.783250734465622e-18, -4.700838229463841e-17], [-1.2548755442258417, 2.173508199774804, 1.4613158506250238e-15], [-5.163925467321655e-16, 2.37961215083498e-14, 34.17018445698037]])
forces = [[ 4.46866699e-27 -2.05909133e-25 -2.95675917e-10]
[-4.46905196e-27 2.05909086e-25 2.95675917e-10]
[ 4.46890073e-27 -2.05909348e-25 -2.95675917e-10]
[-4.46896947e-27 2.05908848e-25 2.95675917e-10]
[ 4.46888698e-27 -2.05909276e-25 -2.95675917e-10]
[-4.46858450e-27 2.05908562e-25 2.95675917e-10]
[ 3.49345172e-27 -1.60967953e-25 -2.31143178e-10]
[-3.49313550e-27 1.60967786e-25 2.31143178e-10]
[ 3.49317675e-27 -1.60967858e-25 -2.31143178e-10]
[-3.49312175e-27 1.60967763e-25 2.31143178e-10]
[ 3.49317675e-27 -1.60967858e-25 -2.31143178e-10]
[-3.49268179e-27 1.60967858e-25 2.31143178e-10]]
stress = [ 1.41461647e-11 1.41461647e-11 -3.38622636e-12 -1.20565052e-26
7.84958978e-27 1.35066952e-27]
energy per atom = -7.061298046522276
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0