element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP16_186_a3b_a3b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0944', '6.5432717', '0.093915855', '8.6112634e-05', '0.84410353', '0.21875375', '0.46888551', '0.12501023', '0.75009154', '0.37515347']
model name:
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3915855e-02]
[3.3333333e-01 6.6666667e-01 3.4410353e-01]
[3.3333333e-01 6.6666667e-01 7.1875375e-01]
[3.3333333e-01 6.6666667e-01 9.6888551e-01]
[0.0000000e+00 0.0000000e+00 8.6112634e-05]
[3.3333333e-01 6.6666667e-01 6.2501023e-01]
[3.3333333e-01 6.6666667e-01 2.5009154e-01]
[3.3333333e-01 6.6666667e-01 8.7515347e-01]]
spacegroup = 186
cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 20.2475]]
=========================================
Step Time Energy fmax
BFGS: 0 11:39:38 -102.569628 0.251548
BFGS: 1 11:39:38 -102.572574 0.212480
BFGS: 2 11:39:38 -102.576714 0.169701
BFGS: 3 11:39:38 -102.580096 0.170465
BFGS: 4 11:39:38 -102.586684 0.224309
BFGS: 5 11:39:38 -102.589889 0.144394
BFGS: 6 11:39:38 -102.590862 0.045948
BFGS: 7 11:39:38 -102.591051 0.027975
BFGS: 8 11:39:38 -102.591135 0.020465
BFGS: 9 11:39:38 -102.591174 0.011470
BFGS: 10 11:39:38 -102.591190 0.008674
BFGS: 11 11:39:38 -102.591201 0.007277
BFGS: 12 11:39:38 -102.591211 0.007590
BFGS: 13 11:39:38 -102.591218 0.005706
BFGS: 14 11:39:38 -102.591222 0.006523
BFGS: 15 11:39:38 -102.591227 0.007074
BFGS: 16 11:39:38 -102.591235 0.007175
BFGS: 17 11:39:38 -102.591248 0.009134
BFGS: 18 11:39:38 -102.591263 0.007978
BFGS: 19 11:39:38 -102.591271 0.003419
BFGS: 20 11:39:39 -102.591273 0.000680
BFGS: 21 11:39:39 -102.591273 0.000117
BFGS: 22 11:39:39 -102.591273 0.000029
BFGS: 23 11:39:39 -102.591273 0.000007
BFGS: 24 11:39:39 -102.591273 0.000001
BFGS: 25 11:39:39 -102.591273 0.000001
BFGS: 26 11:39:39 -102.591273 0.000000
BFGS: 27 11:39:39 -102.591273 0.000000
BFGS: 28 11:39:39 -102.591273 0.000000
BFGS: 29 11:39:39 -102.591273 0.000000
BFGS: 30 11:39:39 -102.591273 0.000000
BFGS: 31 11:39:39 -102.591273 0.000000
BFGS: 32 11:39:39 -102.591273 0.000000
BFGS: 33 11:39:39 -102.591273 0.000000
BFGS: 34 11:39:39 -102.591273 0.000000
BFGS: 35 11:39:39 -102.591273 0.000000
BFGS: 36 11:39:39 -102.591273 0.000000
BFGS: 37 11:39:39 -102.591273 0.000000
BFGS: 38 11:39:39 -102.591273 0.000000
BFGS: 39 11:39:39 -102.591273 0.000000
BFGS: 40 11:39:39 -102.591273 0.000000
BFGS: 41 11:39:39 -102.591273 0.000000
BFGS: 42 11:39:39 -102.591273 0.000000
BFGS: 43 11:39:39 -102.591273 0.000000
BFGS: 44 11:39:39 -102.591273 0.000000
BFGS: 45 11:39:39 -102.591273 0.000000
BFGS: 46 11:39:39 -102.591273 0.000000
BFGS: 47 11:39:39 -102.591273 0.000000
BFGS: 48 11:39:39 -102.591273 0.000000
BFGS: 49 11:39:39 -102.591273 0.000000
BFGS: 50 11:39:39 -102.591273 0.000000
BFGS: 51 11:39:39 -102.591273 0.000000
BFGS: 52 11:39:39 -102.591273 0.000000
BFGS: 53 11:39:39 -102.591273 0.000000
Minimization converged after 53 steps.
Maximum force component: 9.317121074658987e-09 eV/Angstrom
Maximum stress component: 4.17404955916843e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 2.62748170e-35 9.38749997e-02]
[2.13429955e-35 0.00000000e+00 5.93875000e-01]
[3.33333333e-01 6.66666667e-01 3.43875000e-01]
[6.66666667e-01 3.33333333e-01 8.43875000e-01]
[3.33333333e-01 6.66666667e-01 7.18875000e-01]
[6.66666667e-01 3.33333333e-01 2.18875000e-01]
[3.33333333e-01 6.66666667e-01 9.68875000e-01]
[6.66666667e-01 3.33333333e-01 4.68875000e-01]
[1.40370729e-36 0.00000000e+00 1.24999754e-04]
[0.00000000e+00 0.00000000e+00 5.00125000e-01]
[3.33333333e-01 6.66666667e-01 6.25125000e-01]
[6.66666667e-01 3.33333333e-01 1.25125000e-01]
[3.33333333e-01 6.66666667e-01 2.50125000e-01]
[6.66666667e-01 3.33333333e-01 7.50125000e-01]
[3.33333333e-01 6.66666667e-01 8.75125000e-01]
[6.66666667e-01 3.33333333e-01 3.75125000e-01]]
cellpar = Cell([[3.083000337814313, 7.795780428427472e-19, -3.1962063134590396e-35], [-1.5415001689071566, 2.6699566124232015, -6.397781052856047e-35], [-2.0969616752740985e-34, -6.062985974366869e-34, 20.138073876654875]])
forces = [[ 1.01335768e-31 -1.75518699e-31 -6.36851571e-09]
[ 6.63148495e-44 1.91737411e-43 -6.36851571e-09]
[ 1.21602922e-30 -7.02074797e-31 5.09706255e-09]
[-1.41870076e-30 3.51037398e-31 5.09706255e-09]
[ 2.02671536e-31 -3.51037398e-31 4.76953388e-09]
[-2.02671536e-31 3.51037398e-31 4.76953388e-09]
[ 5.19345812e-31 -1.97458537e-31 -7.22876803e-09]
[-2.02671536e-31 3.51037398e-31 -7.22876803e-09]
[ 1.10835996e-30 -5.15586179e-31 -9.17449450e-09]
[-1.01335768e-30 3.51037398e-31 -9.17449450e-09]
[ 1.01335768e-31 -1.75518699e-31 4.02695788e-09]
[-4.19323933e-44 -1.21239942e-43 4.02695788e-09]
[-2.02671536e-31 3.51037398e-31 9.31712107e-09]
[-2.02671536e-31 3.51037398e-31 9.31712107e-09]
[ 1.82404383e-30 -1.05311220e-30 -4.38894032e-10]
[-1.21602922e-30 7.02074797e-31 -4.38894032e-10]]
stress = [ 4.17404956e-11 4.17404956e-11 -5.34558183e-12 -6.11317824e-34
-1.05883353e-33 -2.84022768e-27]
energy per atom = -6.411954566869776
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0