element(s):
['C']
AFLOW prototype label:
A_tI8_139_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3798', '0.57333668', '0.81976373']
model name:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.81976373 0.81976373 0.        ]]
spacegroup =  139
cell =  [[4.3798, 0, 0], [0, 4.3798, 0], [0, 0, 2.5111]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:28:56      -54.568018         4.766549
BFGS:    1 17:28:56      -55.092878         0.834595
BFGS:    2 17:28:56      -55.136990         0.511340
BFGS:    3 17:28:56      -55.164237         0.174624
BFGS:    4 17:28:56      -55.165514         0.172712
BFGS:    5 17:28:56      -55.168350         0.145587
BFGS:    6 17:28:56      -55.172429         0.097110
BFGS:    7 17:28:56      -55.173438         0.111368
BFGS:    8 17:28:56      -55.173894         0.102545
BFGS:    9 17:28:56      -55.174134         0.086692
BFGS:   10 17:28:56      -55.174545         0.052837
BFGS:   11 17:28:56      -55.174963         0.047895
BFGS:   12 17:28:56      -55.175200         0.023411
BFGS:   13 17:28:56      -55.175244         0.004480
BFGS:   14 17:28:56      -55.175247         0.000600
BFGS:   15 17:28:56      -55.175247         0.000026
BFGS:   16 17:28:56      -55.175247         0.000002
BFGS:   17 17:28:56      -55.175247         0.000000
BFGS:   18 17:28:56      -55.175247         0.000000
BFGS:   19 17:28:56      -55.175247         0.000000
Minimization converged after 19 steps.
Maximum force component: 4.101677865627582e-09 eV/Angstrom
Maximum stress component: 5.280878506036445e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.14020209e-01 8.14020209e-01 3.08299761e-34]
 [1.85979791e-01 1.85979791e-01 0.00000000e+00]
 [1.85979791e-01 8.14020209e-01 3.08299761e-34]
 [8.14020209e-01 1.85979791e-01 0.00000000e+00]
 [3.14020209e-01 3.14020209e-01 5.00000000e-01]
 [6.85979791e-01 6.85979791e-01 5.00000000e-01]
 [6.85979791e-01 3.14020209e-01 5.00000000e-01]
 [3.14020209e-01 6.85979791e-01 5.00000000e-01]]
cellpar =  Cell([[4.42680318032144, -4.8507203055873093e-36, 1.2170566132961076e-35], [-1.4347443321565765e-36, 4.426803180321439, -1.2936429725797889e-18], [-5.0473618810322976e-33, -7.354673681139296e-19, 2.4987757888474245]])
forces =  [[ 4.10167787e-09  4.10167787e-09 -1.19874723e-27]
 [-4.10167787e-09 -4.10167787e-09  1.19863173e-27]
 [-4.10167787e-09  4.10167787e-09 -1.19863173e-27]
 [ 4.10167787e-09 -4.10167787e-09  1.19875493e-27]
 [ 4.10167787e-09  4.10167787e-09 -1.19863173e-27]
 [-4.10167787e-09 -4.10167787e-09  1.19872413e-27]
 [-4.10167787e-09  4.10167787e-09 -1.19875493e-27]
 [ 4.10167787e-09 -4.10167787e-09  1.19862788e-27]]
stress =  [ 5.28087851e-10  5.28087851e-10 -1.12259913e-10 -1.95271479e-25
  1.13895224e-42 -1.26440624e-58]
energy per atom =  -6.896905914636026
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0