element(s):
['C', 'Si']
AFLOW prototype label:
AB_hP8_186_ab_ab
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0934', '3.2733562', '0.00019436728', '0.18764075', '0.74957521', '0.93758968']
model name:
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'Si', 'Si']
representative atom coordinates =  [[0.0000000e+00 0.0000000e+00 1.9436728e-04]
 [3.3333333e-01 6.6666667e-01 7.4957521e-01]
 [0.0000000e+00 0.0000000e+00 1.8764075e-01]
 [3.3333333e-01 6.6666667e-01 9.3758968e-01]]
spacegroup =  186
cell =  [[3.0934, 0, 0], [-1.5467, 2.6789629840668, 0], [0, 0, 10.1258]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:56:37      -50.691914        0.2545
BFGS:    1 15:56:37      -50.694604        0.1717
BFGS:    2 15:56:37      -50.696183        0.1360
BFGS:    3 15:56:37      -50.698463        0.1495
BFGS:    4 15:56:37      -50.699791        0.1301
BFGS:    5 15:56:37      -50.700570        0.0506
BFGS:    6 15:56:37      -50.700703        0.0141
BFGS:    7 15:56:37      -50.700716        0.0103
BFGS:    8 15:56:37      -50.700721        0.0101
BFGS:    9 15:56:37      -50.700733        0.0109
BFGS:   10 15:56:37      -50.700746        0.0126
BFGS:   11 15:56:37      -50.700755        0.0073
BFGS:   12 15:56:37      -50.700757        0.0018
BFGS:   13 15:56:37      -50.700757        0.0001
BFGS:   14 15:56:37      -50.700757        0.0000
BFGS:   15 15:56:37      -50.700757        0.0000
BFGS:   16 15:56:37      -50.700757        0.0000
BFGS:   17 15:56:37      -50.700757        0.0000
BFGS:   18 15:56:37      -50.700757        0.0000
BFGS:   19 15:56:37      -50.700757        0.0000
Minimization converged after 19 steps.
Maximum force component: 2.815377949918427e-09 eV/Angstrom
Maximum stress component: 2.0799433935009031e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.00000000e+00 0.00000000e+00 1.82774713e-09]
 [0.00000000e+00 0.00000000e+00 5.00000002e-01]
 [3.33333333e-01 6.66666667e-01 7.50000002e-01]
 [6.66666667e-01 3.33333333e-01 2.50000002e-01]
 [0.00000000e+00 0.00000000e+00 1.87500002e-01]
 [1.84775888e-38 0.00000000e+00 6.87500002e-01]
 [3.33333333e-01 6.66666667e-01 9.37500002e-01]
 [6.66666667e-01 3.33333333e-01 4.37500002e-01]]
cellpar =  Cell([[3.0846778118312854, 1.1642268464047466e-18, 1.3059391712595946e-37], [-1.5423389059156427, 2.6714093475360885, 2.59435740552142e-37], [1.7664564811156924e-36, -1.673090214516344e-36, 10.074515547279129]])
forces =  [[-2.99270243e-46  2.83452279e-46 -1.70680838e-09]
 [-1.26738632e-32  2.19517750e-32 -1.70680838e-09]
 [-4.05563622e-31  7.02456799e-31  2.81537795e-09]
 [ 2.78824990e-31 -1.31710650e-31  2.81537795e-09]
 [-4.81606801e-31  1.31710650e-31  9.11299461e-10]
 [ 2.02781811e-31 -3.51228399e-31  9.11299461e-10]
 [ 1.01390905e-30 -3.51228399e-31 -2.01986904e-09]
 [-4.81606801e-31  4.82939049e-31 -2.01986904e-09]]
stress =  [ 1.73955258e-11  1.73955258e-11  2.07994339e-10 -3.05326562e-34
 -5.36021207e-45  1.70234633e-27]
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