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:
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 11:46:41 -202.769629 0.229463
BFGS: 1 11:46:41 -202.774484 0.181446
BFGS: 2 11:46:41 -202.776484 0.170278
BFGS: 3 11:46:41 -202.780769 0.148711
BFGS: 4 11:46:41 -202.784817 0.182176
BFGS: 5 11:46:41 -202.791151 0.169944
BFGS: 6 11:46:41 -202.797131 0.121404
BFGS: 7 11:46:41 -202.801203 0.096047
BFGS: 8 11:46:41 -202.802523 0.045892
BFGS: 9 11:46:41 -202.802776 0.023088
BFGS: 10 11:46:41 -202.802834 0.013367
BFGS: 11 11:46:41 -202.802871 0.011749
BFGS: 12 11:46:41 -202.802896 0.009808
BFGS: 13 11:46:41 -202.802910 0.009150
BFGS: 14 11:46:41 -202.802916 0.008855
BFGS: 15 11:46:41 -202.802923 0.008588
BFGS: 16 11:46:41 -202.802935 0.008165
BFGS: 17 11:46:41 -202.802959 0.011935
BFGS: 18 11:46:41 -202.802993 0.012380
BFGS: 19 11:46:41 -202.803018 0.007630
BFGS: 20 11:46:41 -202.803026 0.002458
BFGS: 21 11:46:41 -202.803027 0.000797
BFGS: 22 11:46:41 -202.803027 0.000647
BFGS: 23 11:46:41 -202.803028 0.000747
BFGS: 24 11:46:41 -202.803028 0.000702
BFGS: 25 11:46:41 -202.803028 0.000704
BFGS: 26 11:46:41 -202.803028 0.000353
BFGS: 27 11:46:41 -202.803028 0.000078
BFGS: 28 11:46:41 -202.803028 0.000040
BFGS: 29 11:46:41 -202.803028 0.000023
BFGS: 30 11:46:41 -202.803028 0.000008
BFGS: 31 11:46:41 -202.803028 0.000005
BFGS: 32 11:46:41 -202.803028 0.000004
BFGS: 33 11:46:41 -202.803028 0.000003
BFGS: 34 11:46:41 -202.803028 0.000002
BFGS: 35 11:46:41 -202.803028 0.000000
BFGS: 36 11:46:41 -202.803028 0.000000
BFGS: 37 11:46:41 -202.803028 0.000000
BFGS: 38 11:46:41 -202.803028 0.000000
BFGS: 39 11:46:41 -202.803028 0.000000
Minimization converged after 39 steps.
Maximum force component: 9.294567160418557e-09 eV/Angstrom
Maximum stress component: 2.038930127280738e-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 = [[4.97148938e-35 0.00000000e+00 1.71872501e-01]
[0.00000000e+00 2.07523603e-35 6.71872501e-01]
[9.60857002e-36 0.00000000e+00 2.96872501e-01]
[0.00000000e+00 0.00000000e+00 7.96872501e-01]
[9.70162329e-36 0.00000000e+00 4.21872501e-01]
[0.00000000e+00 1.48797929e-35 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]
[0.00000000e+00 2.07337884e-37 1.24997501e-01]
[0.00000000e+00 2.10342605e-36 6.24997501e-01]
[1.22005097e-36 0.00000000e+00 2.49997501e-01]
[0.00000000e+00 1.96661169e-36 7.49997501e-01]
[5.70552371e-37 9.42191976e-37 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([[3.0846778119018534, 1.872230871449876e-18, -6.388497546527021e-30], [-1.5423389059509267, 2.6714093475972023, -1.2776995129299302e-29], [-8.347953305407892e-29, -2.4098465314511567e-28, 40.29806218518054]])
forces = [[ 2.02781811e-31 3.51228400e-31 -4.02228253e-11]
[-5.06954527e-31 1.75614200e-31 -4.02228253e-11]
[ 5.06954470e-32 -8.78071165e-32 2.77762654e-09]
[-5.75399793e-39 -1.66103612e-38 2.77762654e-09]
[-1.21669086e-30 7.02456811e-31 -1.99362863e-09]
[ 7.09736342e-31 -5.26842587e-31 -1.99362863e-09]
[ 9.12518161e-31 -1.75614165e-31 -5.77303776e-09]
[-9.12518137e-31 1.75614234e-31 -5.77303776e-09]
[-1.07377905e-39 -3.09973311e-39 5.18345197e-10]
[-1.07377905e-39 -3.09973311e-39 5.18345197e-10]
[ 1.01941401e-38 2.94279476e-38 -4.92101570e-09]
[-7.60431689e-32 1.31710679e-31 -4.92101570e-09]
[ 2.02781818e-31 3.51228419e-31 -3.32992274e-09]
[-8.61822690e-31 7.90263918e-31 -3.32992274e-09]
[ 1.01390898e-31 -1.75614220e-31 3.37960091e-09]
[-8.11127251e-31 -2.02102014e-38 3.37960091e-09]
[ 5.32302251e-31 -2.19517758e-31 1.45833762e-09]
[-3.02102228e-39 -8.72094008e-39 1.45833762e-09]
[-1.01390907e-30 3.51228367e-31 5.41053818e-09]
[ 1.11529995e-30 -5.26842631e-31 5.41053818e-09]
[-1.92541796e-38 -5.55820286e-38 9.29456716e-09]
[-1.92541796e-38 -5.55820286e-38 9.29456716e-09]
[-2.23059993e-30 1.05368516e-30 6.51140308e-09]
[ 9.63213588e-31 -2.63421338e-31 6.51140308e-09]
[-2.02781809e-31 3.51228405e-31 -9.36507291e-10]
[ 1.11529996e-30 -5.26842593e-31 -9.36507291e-10]
[ 4.05563624e-31 6.10411126e-39 -1.02074490e-09]
[-5.06954506e-32 8.78071059e-32 -1.02074490e-09]
[-6.08345422e-31 3.51228430e-31 -5.14718921e-09]
[ 1.31808178e-30 -8.78070968e-31 -5.14718921e-09]
[-6.08345420e-31 3.51228436e-31 -6.18814962e-09]
[ 5.06954540e-31 -1.75614163e-31 -6.18814962e-09]]
stress = [ 2.03893013e-11 2.03893013e-11 -1.75738988e-11 3.77624751e-34
1.30813051e-34 8.50690405e-27]
energy per atom = -6.33759463202832
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0