element(s):
['C']
AFLOW prototype label:
A_cF16_227_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8232']
model name:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C']
representative atom coordinates = [[0.125 0.125 0.125]]
spacegroup = 227
cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]]
=========================================
Step Time Energy fmax
BFGS: 0 16:42:23 -61.145796 5.5495
BFGS: 1 16:42:23 -61.959729 5.3042
BFGS: 2 16:42:23 -62.737392 5.0658
BFGS: 3 16:42:23 -63.479818 4.8343
BFGS: 4 16:42:23 -64.188013 4.6094
BFGS: 5 16:42:23 -64.862963 4.3910
BFGS: 6 16:42:23 -65.505630 4.1789
BFGS: 7 16:42:23 -66.116953 3.9731
BFGS: 8 16:42:23 -66.697848 3.7732
BFGS: 9 16:42:23 -67.249212 3.5793
BFGS: 10 16:42:23 -67.771919 3.3911
BFGS: 11 16:42:23 -68.266821 3.2085
BFGS: 12 16:42:23 -68.734754 3.0315
BFGS: 13 16:42:23 -69.176529 2.8598
BFGS: 14 16:42:23 -69.592941 2.6933
BFGS: 15 16:42:23 -69.984765 2.5319
BFGS: 16 16:42:23 -70.352757 2.3755
BFGS: 17 16:42:23 -70.697654 2.2239
BFGS: 18 16:42:23 -71.020178 2.0771
BFGS: 19 16:42:23 -71.321029 1.9350
BFGS: 20 16:42:23 -71.600894 1.7973
BFGS: 21 16:42:23 -71.860440 1.6640
BFGS: 22 16:42:23 -72.100320 1.5351
BFGS: 23 16:42:23 -72.321168 1.4103
BFGS: 24 16:42:23 -72.523606 1.2896
BFGS: 25 16:42:23 -72.708236 1.1728
BFGS: 26 16:42:23 -72.875648 1.0600
BFGS: 27 16:42:23 -73.026416 0.9509
BFGS: 28 16:42:24 -73.161100 0.8455
BFGS: 29 16:42:24 -73.280244 0.7437
BFGS: 30 16:42:24 -73.384381 0.6454
BFGS: 31 16:42:24 -73.474026 0.5505
BFGS: 32 16:42:24 -73.549684 0.4589
BFGS: 33 16:42:24 -73.611847 0.3705
BFGS: 34 16:42:24 -73.660990 0.2853
BFGS: 35 16:42:24 -73.697580 0.2031
BFGS: 36 16:42:24 -73.722069 0.1239
BFGS: 37 16:42:24 -73.734897 0.0476
BFGS: 38 16:42:24 -73.737184 0.0014
BFGS: 39 16:42:24 -73.737186 0.0000
BFGS: 40 16:42:24 -73.737186 0.0000
Minimization converged after 40 steps.
Maximum force component: 2.9678350998389773e-30 eV/Angstrom
Maximum stress component: 7.342610397743357e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.125 0.125 0.125]
[0.875 0.375 0.625]
[0.375 0.625 0.875]
[0.625 0.875 0.375]
[0.375 0.875 0.625]
[0.875 0.625 0.375]
[0.625 0.375 0.875]
[0.125 0.625 0.625]
[0.875 0.875 0.125]
[0.375 0.125 0.375]
[0.375 0.375 0.125]
[0.875 0.125 0.875]
[0.625 0.125 0.625]
[0.125 0.875 0.875]
[0.125 0.375 0.375]
[0.625 0.625 0.125]]
cellpar = Cell([[5.390583325166739, 1.1813578531274594e-32, -3.4854540168752527e-34], [-1.88136236941105e-33, 5.390583325166739, -6.4356388568604685e-18], [2.9237047100098254e-34, -6.43563885686047e-18, 5.390583325166739]])
forces = [[-3.54368370e-31 -6.64440694e-32 2.54702266e-31]
[-4.65108486e-31 -1.19045624e-31 1.55036162e-31]
[-2.65776278e-31 -2.48057859e-30 8.85920925e-32]
[ 7.94906393e-31 -5.75848601e-31 -6.20144648e-31]
[-3.82053399e-31 -9.52364995e-31 1.99332208e-31]
[ 1.77184185e-30 2.19265429e-30 -7.97328833e-31]
[-1.32888139e-30 8.85920925e-32 6.20144648e-31]
[-5.75848601e-31 4.26349445e-31 -8.85920925e-32]
[-4.42960463e-31 -6.86588717e-31 9.82818527e-32]
[-2.26463537e-30 -1.32888139e-31 -5.75848601e-31]
[-5.31552555e-31 8.85920925e-32 8.85920925e-32]
[ 8.19476856e-31 -7.75180810e-31 7.62722547e-31]
[-3.37757353e-31 3.76516393e-31 2.21480231e-32]
[-6.42292671e-31 9.96661041e-31 1.33995540e-30]
[ 2.96783510e-30 -1.97671106e-30 -7.53032787e-31]
[-4.42960463e-31 8.85920925e-32 8.85920925e-32]]
stress = [-7.34261040e-10 -7.34261040e-10 -7.34261040e-10 -1.37553678e-27
3.53482312e-35 -8.71663903e-53]
energy per atom = -4.60857414665896
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0