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_MEAM_Wagner_2007_SiC__SM_264944083668_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 15:26:48 -102.897587 0.3779
BFGS: 1 15:26:48 -102.900184 0.2235
BFGS: 2 15:26:48 -102.903357 0.1834
BFGS: 3 15:26:48 -102.905515 0.1987
BFGS: 4 15:26:48 -102.911532 0.2095
BFGS: 5 15:26:48 -102.916290 0.2210
BFGS: 6 15:26:48 -102.919026 0.1174
BFGS: 7 15:26:48 -102.919611 0.0473
BFGS: 8 15:26:48 -102.919785 0.0378
BFGS: 9 15:26:48 -102.919906 0.0335
BFGS: 10 15:26:48 -102.919967 0.0142
BFGS: 11 15:26:48 -102.919977 0.0065
BFGS: 12 15:26:48 -102.919979 0.0063
BFGS: 13 15:26:48 -102.919982 0.0056
BFGS: 14 15:26:48 -102.919987 0.0056
BFGS: 15 15:26:48 -102.919994 0.0060
BFGS: 16 15:26:48 -102.919999 0.0035
BFGS: 17 15:26:48 -102.920000 0.0008
BFGS: 18 15:26:48 -102.920000 0.0001
BFGS: 19 15:26:48 -102.920000 0.0000
BFGS: 20 15:26:48 -102.920000 0.0000
BFGS: 21 15:26:48 -102.920000 0.0000
BFGS: 22 15:26:48 -102.920000 0.0000
BFGS: 23 15:26:48 -102.920000 0.0000
BFGS: 24 15:26:48 -102.920000 0.0000
BFGS: 25 15:26:48 -102.920000 0.0000
BFGS: 26 15:26:48 -102.920000 0.0000
BFGS: 27 15:26:48 -102.920000 0.0000
BFGS: 28 15:26:48 -102.920000 0.0000
Minimization converged after 28 steps.
Maximum force component: 6.506897687330593e-09 eV/Angstrom
Maximum stress component: 6.105662360122678e-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 = [[1.94543467e-35 0.00000000e+00 9.38749997e-02]
[1.70901458e-36 3.39462689e-35 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]
[0.00000000e+00 2.55427064e-36 1.24999704e-04]
[3.98038693e-36 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([[3.0827644885440924, -3.450712550741438e-18, 5.646927467282054e-37], [-1.5413822442720462, 2.669752360963725, 1.1295749878239237e-36], [3.896775010459836e-36, 8.002230226905834e-36, 20.136533317002186]])
forces = [[-1.01328016e-31 1.75505272e-31 -3.03133185e-09]
[ 4.05312064e-31 -1.20510073e-45 -3.03133185e-09]
[-5.24909204e-46 -1.07792836e-45 -2.71246137e-09]
[ 1.01328016e-31 -1.75505272e-31 -2.71246137e-09]
[ 5.51464603e-47 1.13246125e-46 2.84968604e-10]
[-1.89990030e-32 3.29072385e-32 2.84968604e-10]
[ 8.10624128e-31 -7.02021088e-31 -5.24000776e-09]
[-6.07968096e-31 3.51010544e-31 -5.24000776e-09]
[-4.05312064e-31 1.40404218e-30 2.89279201e-09]
[ 9.11952144e-31 -1.75505272e-31 2.89279201e-09]
[ 6.07968096e-31 7.02021088e-31 7.34187600e-10]
[-1.41859222e-30 1.75505272e-30 7.34187600e-10]
[-1.72257627e-30 1.75505272e-31 5.64955083e-10]
[ 6.07968096e-31 -1.05303163e-30 5.64955083e-10]
[-1.31726421e-30 8.77526360e-31 6.50689769e-09]
[ 2.22921635e-30 -1.05303163e-30 6.50689769e-09]]
stress = [-6.10566236e-11 -6.10566236e-11 2.32833196e-11 -3.03338824e-44
-1.05045542e-44 -2.72323425e-27]
energy per atom = -6.4324999999953345
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0