element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP32_186_3a5b_3a5b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522']
model name:
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0.17181941]
[0. 0. 0.29680615]
[0. 0. 0.42188013]
[0.33333333 0.66666667 0.04697954]
[0.33333333 0.66666667 0.60937979]
[0.33333333 0.66666667 0.23447861]
[0.33333333 0.66666667 0.85947992]
[0.33333333 0.66666667 0.48431959]
[0. 0. 0.12494433]
[0. 0. 0.24997167]
[0. 0. 0.3750065 ]
[0.33333333 0.66666667 0.99998096]
[0.33333333 0.66666667 0.56250518]
[0.33333333 0.66666667 0.18748233]
[0.33333333 0.66666667 0.81248069]
[0.33333333 0.66666667 0.43744522]]
spacegroup = 186
cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]]
=========================================
Step Time Energy fmax
BFGS: 0 12:47:28 -202.769629 0.229463
BFGS: 1 12:47:28 -202.774484 0.181446
BFGS: 2 12:47:28 -202.776484 0.170278
BFGS: 3 12:47:29 -202.780769 0.148711
BFGS: 4 12:47:29 -202.784817 0.182176
BFGS: 5 12:47:29 -202.791151 0.169944
BFGS: 6 12:47:30 -202.797131 0.121404
BFGS: 7 12:47:30 -202.801203 0.096047
BFGS: 8 12:47:31 -202.802523 0.045892
BFGS: 9 12:47:31 -202.802776 0.023088
BFGS: 10 12:47:31 -202.802834 0.013367
BFGS: 11 12:47:31 -202.802871 0.011749
BFGS: 12 12:47:32 -202.802896 0.009808
BFGS: 13 12:47:32 -202.802910 0.009150
BFGS: 14 12:47:33 -202.802916 0.008855
BFGS: 15 12:47:33 -202.802923 0.008588
BFGS: 16 12:47:33 -202.802935 0.008165
BFGS: 17 12:47:33 -202.802959 0.011935
BFGS: 18 12:47:33 -202.802993 0.012380
BFGS: 19 12:47:34 -202.803018 0.007630
BFGS: 20 12:47:34 -202.803026 0.002458
BFGS: 21 12:47:34 -202.803027 0.000797
BFGS: 22 12:47:34 -202.803027 0.000647
BFGS: 23 12:47:35 -202.803028 0.000747
BFGS: 24 12:47:36 -202.803028 0.000702
BFGS: 25 12:47:36 -202.803028 0.000704
BFGS: 26 12:47:36 -202.803028 0.000353
BFGS: 27 12:47:37 -202.803028 0.000078
BFGS: 28 12:47:37 -202.803028 0.000040
BFGS: 29 12:47:37 -202.803028 0.000023
BFGS: 30 12:47:37 -202.803028 0.000008
BFGS: 31 12:47:38 -202.803028 0.000005
BFGS: 32 12:47:38 -202.803028 0.000004
BFGS: 33 12:47:38 -202.803028 0.000003
BFGS: 34 12:47:38 -202.803028 0.000002
BFGS: 35 12:47:39 -202.803028 0.000000
BFGS: 36 12:47:39 -202.803028 0.000000
BFGS: 37 12:47:39 -202.803028 0.000000
BFGS: 38 12:47:40 -202.803028 0.000000
BFGS: 39 12:47:40 -202.803028 0.000000
Minimization converged after 39 steps.
Maximum force component: 9.294455194893758e-09 eV/Angstrom
Maximum stress component: 2.0387458009829642e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 1.59566234e-35 1.71872501e-01]
[0.00000000e+00 0.00000000e+00 6.71872501e-01]
[7.06372343e-36 2.65597111e-36 2.96872501e-01]
[3.22733993e-36 9.71337873e-36 7.96872501e-01]
[0.00000000e+00 9.44517865e-36 4.21872501e-01]
[1.27833628e-35 0.00000000e+00 9.21872501e-01]
[3.33333333e-01 6.66666667e-01 4.68725013e-02]
[6.66666667e-01 3.33333333e-01 5.46872501e-01]
[3.33333333e-01 6.66666667e-01 6.09372501e-01]
[6.66666667e-01 3.33333333e-01 1.09372501e-01]
[3.33333333e-01 6.66666667e-01 2.34372501e-01]
[6.66666667e-01 3.33333333e-01 7.34372501e-01]
[3.33333333e-01 6.66666667e-01 8.59372501e-01]
[6.66666667e-01 3.33333333e-01 3.59372501e-01]
[3.33333333e-01 6.66666667e-01 4.84372501e-01]
[6.66666667e-01 3.33333333e-01 9.84372501e-01]
[2.41515907e-36 9.36251310e-37 1.24997501e-01]
[1.30220362e-36 0.00000000e+00 6.24997501e-01]
[5.73055680e-37 0.00000000e+00 2.49997501e-01]
[0.00000000e+00 1.95521208e-36 7.49997501e-01]
[0.00000000e+00 0.00000000e+00 3.74997501e-01]
[0.00000000e+00 0.00000000e+00 8.74997501e-01]
[3.33333333e-01 6.66666667e-01 9.99997501e-01]
[6.66666667e-01 3.33333333e-01 4.99997501e-01]
[3.33333333e-01 6.66666667e-01 5.62497501e-01]
[6.66666667e-01 3.33333333e-01 6.24975013e-02]
[3.33333333e-01 6.66666667e-01 1.87497501e-01]
[6.66666667e-01 3.33333333e-01 6.87497501e-01]
[3.33333333e-01 6.66666667e-01 8.12497501e-01]
[6.66666667e-01 3.33333333e-01 3.12497501e-01]
[3.33333333e-01 6.66666667e-01 4.37497501e-01]
[6.66666667e-01 3.33333333e-01 9.37497501e-01]]
cellpar = Cell([[3.084677811901853, -1.8884546482035778e-18, -1.1730016883657584e-28], [-1.5423389059509265, 2.6714093475972005, -2.3460033735053384e-28], [-1.5327803120163556e-27, -4.424755636362024e-27, 40.29806218518054]])
forces = [[ 1.01390906e-30 4.40529532e-39 -4.01208291e-11]
[-4.05563620e-31 7.02456803e-31 -4.01208291e-11]
[ 2.02781705e-31 1.05368489e-30 2.77758382e-09]
[ 4.05563516e-31 -3.04980661e-37 2.77758382e-09]
[ 7.58251645e-38 2.18888396e-37 -1.99350629e-09]
[ 2.02781887e-31 -3.51228180e-31 -1.99350629e-09]
[ 2.19586575e-37 6.33891841e-37 -5.77311267e-09]
[ 2.19586575e-37 6.33891841e-37 -5.77311267e-09]
[ 8.11127224e-31 -5.69112893e-38 5.18314425e-10]
[-4.05563642e-31 7.02456742e-31 5.18314425e-10]
[ 2.02781998e-31 7.02457339e-31 -4.92118597e-09]
[ 4.05563809e-31 7.02457339e-31 -4.92118597e-09]
[-1.82503617e-30 1.40491396e-30 -3.32994089e-09]
[ 2.02781824e-30 -7.02456433e-31 -3.32994089e-09]
[-1.28538814e-37 -3.71059595e-37 3.37939174e-09]
[-1.28538814e-37 -3.71059595e-37 3.37939174e-09]
[-1.21669092e-30 7.02456639e-31 1.45827980e-09]
[ 1.41947262e-30 -7.02456959e-31 1.45827980e-09]
[ 1.21669066e-30 -5.94088070e-37 5.41060342e-09]
[ 6.08345227e-31 -1.05368579e-30 5.41060342e-09]
[-3.53524640e-37 -1.02053773e-36 9.29445519e-09]
[ 4.05563268e-31 -1.02053773e-36 9.29445519e-09]
[ 1.21669062e-30 -7.02457514e-31 6.51178389e-09]
[-1.21669111e-30 7.02456084e-31 6.51178389e-09]
[ 3.56164263e-38 1.02815767e-37 -9.36385307e-10]
[ 3.56164263e-38 1.02815767e-37 -9.36385307e-10]
[-2.02781772e-31 1.12090684e-37 -1.02085578e-09]
[ 3.88293518e-38 1.12090684e-37 -1.02085578e-09]
[ 1.21669106e-30 5.65169626e-37 -5.14723131e-09]
[-2.02781615e-31 -1.05368463e-30 -5.14723131e-09]
[ 1.01390929e-30 6.79454803e-37 -6.18807323e-09]
[-4.05563386e-31 7.02457478e-31 -6.18807323e-09]]
stress = [ 2.03874580e-11 2.03874580e-11 -1.75729650e-11 2.31271671e-34
-2.56533669e-35 -7.23614846e-27]
energy per atom = -6.337594632028319
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0