element(s):
['C']
AFLOW prototype label:
A_oC8_65_gh
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767']
model name:
Sim_LAMMPS_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C']
representative atom coordinates =  [[0.5860263  0.         0.        ]
 [0.68934767 0.         0.5       ]]
spacegroup =  65
cell =  [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:42:24      -56.703134         6.080746
BFGS:    1 09:42:24      -57.672489         2.394728
BFGS:    2 09:42:24      -57.800653         2.431321
BFGS:    3 09:42:24      -57.942196         1.296212
BFGS:    4 09:42:24      -58.019034         1.144102
BFGS:    5 09:42:24      -58.112715         1.085044
BFGS:    6 09:42:24      -58.196477         1.044911
BFGS:    7 09:42:24      -58.269512         0.970211
BFGS:    8 09:42:24      -58.325801         0.872291
BFGS:    9 09:42:24      -58.363436         0.762049
BFGS:   10 09:42:24      -58.387392         0.643005
BFGS:   11 09:42:24      -58.404129         0.541552
BFGS:   12 09:42:24      -58.419778         0.598575
BFGS:   13 09:42:24      -58.437311         0.580579
BFGS:   14 09:42:24      -58.456797         0.478678
BFGS:   15 09:42:24      -58.475247         0.266821
BFGS:   16 09:42:24      -58.480543         0.119956
BFGS:   17 09:42:24      -58.481314         0.046457
BFGS:   18 09:42:24      -58.481427         0.042897
BFGS:   19 09:42:24      -58.481467         0.037156
BFGS:   20 09:42:24      -58.481558         0.023627
BFGS:   21 09:42:24      -58.481616         0.020255
BFGS:   22 09:42:24      -58.481638         0.007460
BFGS:   23 09:42:24      -58.481640         0.001197
BFGS:   24 09:42:24      -58.481640         0.000090
BFGS:   25 09:42:24      -58.481640         0.000017
BFGS:   26 09:42:24      -58.481640         0.000004
BFGS:   27 09:42:24      -58.481640         0.000000
BFGS:   28 09:42:24      -58.481640         0.000000
BFGS:   29 09:42:24      -58.481640         0.000000
Minimization converged after 29 steps.
Maximum force component: 5.140186123964164e-10 eV/Angstrom
Maximum stress component: 1.557777066708026e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[5.93667507e-01 0.00000000e+00 4.59796452e-35]
 [4.06332493e-01 0.00000000e+00 0.00000000e+00]
 [9.36675072e-02 5.00000000e-01 5.32792815e-35]
 [9.06332493e-01 5.00000000e-01 0.00000000e+00]
 [6.93317458e-01 1.34006353e-36 5.00000000e-01]
 [3.06682542e-01 2.16408510e-35 5.00000000e-01]
 [1.93317458e-01 5.00000000e-01 5.00000000e-01]
 [8.06682542e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[8.00335840639544, -1.5466298681069444e-35, 0.0], [1.2353883455346442e-36, 2.497838936115086, 0.0], [0.0, 0.0, 2.6024445677287886]])
forces =  [[-2.86363194e-10 -1.53941210e-32  0.00000000e+00]
 [ 2.86363194e-10  7.69706049e-33  0.00000000e+00]
 [-2.86363194e-10 -1.53941210e-32  0.00000000e+00]
 [ 2.86363194e-10 -5.53390023e-46  0.00000000e+00]
 [ 5.14018612e-10 -9.93328673e-46  0.00000000e+00]
 [-5.14018612e-10  9.93328673e-46  0.00000000e+00]
 [ 5.14018612e-10 -9.93328673e-46  0.00000000e+00]
 [-5.14018612e-10  9.93328673e-46  0.00000000e+00]]
stress =  [-1.55777707e-10  8.96580450e-11  5.04397849e-11  0.00000000e+00
  0.00000000e+00  8.13642780e-47]
energy per atom =  -7.310204999511735
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0