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:
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
==== 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 12:47:33 -202.809573 0.244806
BFGS: 1 12:47:33 -202.814066 0.222397
BFGS: 2 12:47:34 -202.817745 0.198496
BFGS: 3 12:47:35 -202.821456 0.177963
BFGS: 4 12:47:35 -202.829152 0.233995
BFGS: 5 12:47:35 -202.838028 0.236811
BFGS: 6 12:47:35 -202.846861 0.137550
BFGS: 7 12:47:36 -202.851618 0.095509
BFGS: 8 12:47:36 -202.853116 0.053828
BFGS: 9 12:47:37 -202.853398 0.026801
BFGS: 10 12:47:37 -202.853464 0.014313
BFGS: 11 12:47:37 -202.853497 0.011743
BFGS: 12 12:47:38 -202.853517 0.007190
BFGS: 13 12:47:38 -202.853525 0.006380
BFGS: 14 12:47:38 -202.853529 0.006479
BFGS: 15 12:47:38 -202.853532 0.006483
BFGS: 16 12:47:38 -202.853538 0.006118
BFGS: 17 12:47:39 -202.853549 0.008427
BFGS: 18 12:47:39 -202.853562 0.007981
BFGS: 19 12:47:39 -202.853569 0.004137
BFGS: 20 12:47:39 -202.853571 0.001152
BFGS: 21 12:47:39 -202.853571 0.000766
BFGS: 22 12:47:40 -202.853571 0.000788
BFGS: 23 12:47:40 -202.853572 0.000922
BFGS: 24 12:47:40 -202.853572 0.000830
BFGS: 25 12:47:40 -202.853572 0.000485
BFGS: 26 12:47:41 -202.853572 0.000141
BFGS: 27 12:47:41 -202.853572 0.000025
BFGS: 28 12:47:42 -202.853572 0.000013
BFGS: 29 12:47:42 -202.853572 0.000007
BFGS: 30 12:47:42 -202.853572 0.000006
BFGS: 31 12:47:42 -202.853572 0.000004
BFGS: 32 12:47:42 -202.853572 0.000002
BFGS: 33 12:47:42 -202.853572 0.000001
BFGS: 34 12:47:42 -202.853572 0.000000
BFGS: 35 12:47:42 -202.853572 0.000000
BFGS: 36 12:47:43 -202.853572 0.000000
BFGS: 37 12:47:43 -202.853572 0.000000
BFGS: 38 12:47:43 -202.853572 0.000000
BFGS: 39 12:47:43 -202.853572 0.000000
BFGS: 40 12:47:43 -202.853572 0.000000
Minimization converged after 40 steps.
Maximum force component: 6.063230292840948e-09 eV/Angstrom
Maximum stress component: 6.795431744854949e-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 = [[1.32434694e-35 0.00000000e+00 1.71872501e-01]
[0.00000000e+00 3.02211488e-35 6.71872501e-01]
[0.00000000e+00 0.00000000e+00 2.96872501e-01]
[0.00000000e+00 0.00000000e+00 7.96872501e-01]
[8.10879019e-36 0.00000000e+00 4.21872501e-01]
[0.00000000e+00 6.23909172e-36 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 1.79414620e-36 1.24997501e-01]
[2.15507884e-36 0.00000000e+00 6.24997501e-01]
[0.00000000e+00 6.91064602e-36 2.49997501e-01]
[8.39686643e-36 0.00000000e+00 7.49997501e-01]
[0.00000000e+00 9.95876335e-36 3.74997501e-01]
[5.69071566e-36 5.20409396e-37 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 6.24975012e-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([[3.0825103791100696, -1.4658945903270793e-18, -5.945875368245837e-33], [-1.5412551895550348, 2.6695322957385206, -1.1891785006139026e-32], [-7.768627170466007e-32, -2.2427780422711085e-31, 40.26974696172181]])
forces = [[ 1.01319664e-30 -3.50981611e-31 -2.28761186e-09]
[-6.07917982e-31 3.50981611e-31 -2.28761186e-09]
[ 4.05278655e-31 -1.38894108e-41 2.49388499e-09]
[-2.02639327e-31 3.50981611e-31 2.49388499e-09]
[-1.46913512e-30 1.14069023e-30 -3.75599565e-10]
[ 1.17784109e-30 -6.36154169e-31 -3.75599565e-10]
[-5.06598318e-32 8.77454027e-32 -4.88826492e-09]
[-1.01319664e-31 1.75490805e-31 -4.88826492e-09]
[-1.11451630e-30 5.26472416e-31 1.99152541e-09]
[ 1.36781546e-30 -9.65199429e-31 1.99152541e-09]
[ 7.59897478e-32 -1.31618104e-31 -3.10203869e-09]
[ 5.98428942e-42 1.72764539e-41 -3.10203869e-09]
[ 1.09874882e-41 3.17205301e-41 -5.69551554e-09]
[ 1.26649580e-32 -2.19363506e-32 -5.69551554e-09]
[ 1.01319664e-31 -1.75490805e-31 1.75426106e-09]
[-3.38422790e-42 -9.77015869e-42 1.75426106e-09]
[-2.27969243e-31 3.94854312e-31 3.23445840e-10]
[-5.06598318e-31 1.75490805e-31 3.23445840e-10]
[ 2.15304285e-31 -2.19363507e-32 6.06323029e-09]
[-5.57258150e-31 2.63236208e-31 6.06323029e-09]
[ 5.44593192e-31 -2.41299857e-31 5.28798773e-09]
[-4.05278655e-31 -2.94508498e-41 5.28798773e-09]
[ 7.34567562e-31 1.31618104e-31 1.88215837e-09]
[-1.01319664e-31 1.75490805e-31 1.88215837e-09]
[ 1.08918638e-30 -4.82599715e-31 3.22099131e-09]
[ 6.58577814e-31 2.63236208e-31 3.22099131e-09]
[ 3.03958991e-31 -5.26472416e-31 -9.92168084e-10]
[ 5.06598318e-31 -1.75490805e-31 -9.92168084e-10]
[ 1.31715563e-30 -1.75490805e-31 -4.52544270e-09]
[-7.09237646e-31 5.26472416e-31 -4.52544270e-09]
[ 3.03958991e-31 1.75490805e-31 -1.15084006e-09]
[-2.27969243e-31 3.94854312e-31 -1.15084006e-09]]
stress = [ 6.79543174e-11 6.79543174e-11 -6.25887444e-12 -1.33741001e-39
-4.63292428e-40 4.38234878e-26]
energy per atom = -6.339174124287229
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0