element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP12_186_a2b_a2b
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0946', '4.9075486', '0.12540823', '6.1691626e-05', '0.79179857', '0.45829706', '0.66680468', '0.33328977']
model name:
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'Si', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.2540823e-01]
 [3.3333333e-01 6.6666667e-01 7.9179857e-01]
 [3.3333333e-01 6.6666667e-01 4.5829706e-01]
 [0.0000000e+00 0.0000000e+00 6.1691626e-05]
 [3.3333333e-01 6.6666667e-01 6.6680468e-01]
 [3.3333333e-01 6.6666667e-01 3.3328977e-01]]
spacegroup =  186
cell =  [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 15.1869]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:36:28      -76.037865         0.228008
BFGS:    1 11:36:28      -76.040397         0.180509
BFGS:    2 11:36:28      -76.042430         0.147852
BFGS:    3 11:36:28      -76.046550         0.196872
BFGS:    4 11:36:28      -76.049010         0.183287
BFGS:    5 11:36:28      -76.050310         0.088162
BFGS:    6 11:36:28      -76.050796         0.052248
BFGS:    7 11:36:28      -76.051025         0.039248
BFGS:    8 11:36:28      -76.051089         0.013480
BFGS:    9 11:36:28      -76.051099         0.008793
BFGS:   10 11:36:28      -76.051102         0.007643
BFGS:   11 11:36:28      -76.051108         0.008227
BFGS:   12 11:36:28      -76.051118         0.013262
BFGS:   13 11:36:28      -76.051129         0.012328
BFGS:   14 11:36:28      -76.051135         0.005479
BFGS:   15 11:36:28      -76.051136         0.000877
BFGS:   16 11:36:28      -76.051136         0.000037
BFGS:   17 11:36:28      -76.051136         0.000006
BFGS:   18 11:36:28      -76.051136         0.000002
BFGS:   19 11:36:28      -76.051136         0.000001
BFGS:   20 11:36:28      -76.051136         0.000001
BFGS:   21 11:36:28      -76.051136         0.000001
BFGS:   22 11:36:28      -76.051136         0.000001
BFGS:   23 11:36:28      -76.051136         0.000000
BFGS:   24 11:36:28      -76.051136         0.000000
BFGS:   25 11:36:28      -76.051136         0.000000
BFGS:   26 11:36:28      -76.051136         0.000000
BFGS:   27 11:36:28      -76.051136         0.000000
BFGS:   28 11:36:28      -76.051136         0.000000
BFGS:   29 11:36:28      -76.051136         0.000000
BFGS:   30 11:36:28      -76.051136         0.000000
BFGS:   31 11:36:28      -76.051136         0.000000
BFGS:   32 11:36:28      -76.051136         0.000000
BFGS:   33 11:36:28      -76.051136         0.000000
BFGS:   34 11:36:28      -76.051136         0.000000
Minimization converged after 34 steps.
Maximum force component: 9.539695281025099e-09 eV/Angstrom
Maximum stress component: 3.795329019501495e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 6.08320838e-36 1.25110000e-01]
 [4.81928529e-36 0.00000000e+00 6.25110000e-01]
 [3.33333333e-01 6.66666667e-01 7.91776667e-01]
 [6.66666667e-01 3.33333333e-01 2.91776667e-01]
 [3.33333333e-01 6.66666667e-01 4.58443334e-01]
 [6.66666667e-01 3.33333333e-01 9.58443334e-01]
 [3.19286460e-37 9.36137145e-38 1.10000303e-04]
 [8.61649532e-38 0.00000000e+00 5.00110000e-01]
 [3.33333333e-01 6.66666667e-01 6.66776667e-01]
 [6.66666667e-01 3.33333333e-01 1.66776667e-01]
 [3.33333333e-01 6.66666667e-01 3.33443334e-01]
 [6.66666667e-01 3.33333333e-01 8.33443334e-01]]
cellpar =  Cell([[3.0846778117869427, 1.078542010063387e-18, 1.7315231875693324e-36], [-1.5423389058934713, 2.6714093474976868, 2.7014712057177916e-36], [8.800252619051606e-36, 2.1502845760897683e-35, 15.111773320331805]])
forces =  [[-6.08345433e-31  3.51228399e-31 -1.28816326e-09]
 [ 7.09736338e-31 -1.75614200e-31 -1.28816326e-09]
 [ 5.34735274e-45  1.30659091e-44  9.18246168e-09]
 [ 5.34735274e-45  1.30659091e-44  9.18246168e-09]
 [ 2.02781811e-31  3.51228399e-31 -5.06251161e-09]
 [ 2.02781811e-31  3.51228399e-31 -5.06251161e-09]
 [ 2.02781811e-31 -3.51228399e-31 -9.53969528e-09]
 [-4.05563622e-31 -1.35743658e-44 -9.53969528e-09]
 [ 6.08345433e-31 -3.51228399e-31  3.43220289e-09]
 [-6.08345433e-31  3.51228399e-31  3.43220289e-09]
 [ 1.90758795e-45  4.66106727e-45  3.27570559e-09]
 [ 1.90758795e-45  4.66106727e-45  3.27570559e-09]]
stress =  [-3.79532902e-11 -3.79532902e-11  3.28413737e-11 -3.95174537e-44
 -1.36890966e-44 -8.02846382e-27]
energy per atom =  -6.33759463202831
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0