element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP10_156_2a2bc_2a2bc
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0942', '4.090201', '0.15006489', '0.75008767', '0.00011035469', '0.59980949', '0.54971634', '0.9503951', '0.39975113', '0.80010106', '0.34996937', '0.19994208']
model name:
EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.5006489e-01]
[3.3333333e-01 6.6666667e-01 7.5008767e-01]
[0.0000000e+00 0.0000000e+00 5.4971634e-01]
[0.0000000e+00 0.0000000e+00 9.5039510e-01]
[6.6666667e-01 3.3333333e-01 3.4996937e-01]
[3.3333333e-01 6.6666667e-01 1.1035469e-04]
[3.3333333e-01 6.6666667e-01 5.9980949e-01]
[0.0000000e+00 0.0000000e+00 3.9975113e-01]
[0.0000000e+00 0.0000000e+00 8.0010106e-01]
[6.6666667e-01 3.3333333e-01 1.9994208e-01]]
spacegroup = 156
cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 12.6559]]
=========================================
Step Time Energy fmax
BFGS: 0 11:36:38 -63.365664 0.222110
BFGS: 1 11:36:38 -63.367552 0.177203
BFGS: 2 11:36:38 -63.369621 0.133225
BFGS: 3 11:36:38 -63.373300 0.190611
BFGS: 4 11:36:38 -63.375194 0.146311
BFGS: 5 11:36:38 -63.375778 0.050916
BFGS: 6 11:36:38 -63.375863 0.021214
BFGS: 7 11:36:38 -63.375887 0.017214
BFGS: 8 11:36:38 -63.375901 0.011659
BFGS: 9 11:36:38 -63.375910 0.009014
BFGS: 10 11:36:38 -63.375921 0.012581
BFGS: 11 11:36:38 -63.375931 0.013724
BFGS: 12 11:36:38 -63.375936 0.007693
BFGS: 13 11:36:38 -63.375938 0.003545
BFGS: 14 11:36:38 -63.375940 0.004776
BFGS: 15 11:36:38 -63.375943 0.006321
BFGS: 16 11:36:38 -63.375945 0.006040
BFGS: 17 11:36:38 -63.375946 0.002543
BFGS: 18 11:36:38 -63.375946 0.000382
BFGS: 19 11:36:38 -63.375946 0.000020
BFGS: 20 11:36:38 -63.375946 0.000004
BFGS: 21 11:36:38 -63.375946 0.000001
BFGS: 22 11:36:38 -63.375946 0.000001
BFGS: 23 11:36:38 -63.375946 0.000001
BFGS: 24 11:36:38 -63.375946 0.000000
BFGS: 25 11:36:38 -63.375946 0.000000
BFGS: 26 11:36:38 -63.375946 0.000000
BFGS: 27 11:36:38 -63.375946 0.000000
BFGS: 28 11:36:38 -63.375946 0.000000
BFGS: 29 11:36:38 -63.375946 0.000000
BFGS: 30 11:36:38 -63.375946 0.000000
BFGS: 31 11:36:38 -63.375946 0.000000
BFGS: 32 11:36:38 -63.375946 0.000000
BFGS: 33 11:36:38 -63.375946 0.000000
BFGS: 34 11:36:38 -63.375946 0.000000
BFGS: 35 11:36:38 -63.375946 0.000000
BFGS: 36 11:36:38 -63.375946 0.000000
BFGS: 37 11:36:38 -63.375946 0.000000
BFGS: 38 11:36:38 -63.375946 0.000000
BFGS: 39 11:36:38 -63.375946 0.000000
BFGS: 40 11:36:38 -63.375946 0.000000
BFGS: 41 11:36:38 -63.375946 0.000000
BFGS: 42 11:36:38 -63.375946 0.000000
BFGS: 43 11:36:38 -63.375946 0.000000
BFGS: 44 11:36:38 -63.375946 0.000000
BFGS: 45 11:36:38 -63.375946 0.000000
BFGS: 46 11:36:38 -63.375946 0.000000
BFGS: 47 11:36:38 -63.375946 0.000000
BFGS: 48 11:36:38 -63.375946 0.000000
BFGS: 49 11:36:38 -63.375946 0.000000
BFGS: 50 11:36:38 -63.375946 0.000000
BFGS: 51 11:36:38 -63.375946 0.000000
BFGS: 52 11:36:38 -63.375946 0.000000
BFGS: 53 11:36:38 -63.375946 0.000000
BFGS: 54 11:36:38 -63.375946 0.000000
BFGS: 55 11:36:38 -63.375946 0.000000
BFGS: 56 11:36:38 -63.375946 0.000000
BFGS: 57 11:36:38 -63.375946 0.000000
BFGS: 58 11:36:38 -63.375946 0.000000
Minimization converged after 58 steps.
Maximum force component: 9.109743099292861e-09 eV/Angstrom
Maximum stress component: 2.2701800615769616e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[3.33333330e-01 6.66666670e-01 1.49994748e-01]
[3.33333330e-01 6.66666670e-01 7.49994749e-01]
[9.99999997e-01 3.33333328e-09 5.49994749e-01]
[9.99999997e-01 3.33333328e-09 9.49994748e-01]
[6.66666663e-01 3.33333337e-01 3.49994748e-01]
[3.33333330e-01 6.66666670e-01 9.99994748e-01]
[3.33333330e-01 6.66666670e-01 5.99994749e-01]
[9.99999997e-01 3.33333328e-09 3.99994748e-01]
[9.99999997e-01 3.33333328e-09 7.99994749e-01]
[6.66666663e-01 3.33333337e-01 1.99994748e-01]]
cellpar = Cell([[3.08467781184094, 5.449770744548879e-19, 1.2009637869796305e-40], [-1.54233890592047, 2.671409347544449, -1.9663396836154921e-38], [4.9066949906695674e-40, 4.302578056414826e-39, 12.593144433273665]])
forces = [[-6.08345433e-31 7.02456799e-31 5.57376461e-09]
[-3.54944955e-49 -3.11243796e-48 -9.10974310e-09]
[-2.83894535e-30 2.80982719e-30 -3.23618285e-09]
[-1.21669087e-30 1.40491360e-30 -1.55759058e-09]
[ 2.44504477e-49 2.14400854e-48 6.27526308e-09]
[ 4.05563622e-31 1.42578108e-48 3.96337840e-09]
[ 4.05563622e-31 -2.31481285e-48 -6.98490400e-09]
[ 1.62225449e-30 -1.40491360e-30 2.82681117e-09]
[-2.12441010e-49 -1.86285071e-48 -5.45234689e-09]
[ 1.52086358e-31 2.65818371e-48 7.70155014e-09]]
stress = [-1.53002344e-11 -1.53002344e-11 2.27018006e-11 1.22130625e-34
-1.87425670e-48 -8.37515647e-28]
energy per atom = -6.337594632028318
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0