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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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 10:49:19      -50.619032         4.763437
BFGS:    1 10:49:19      -51.824918         1.440393
BFGS:    2 10:49:20      -51.996939         0.458173
BFGS:    3 10:49:20      -52.011025         0.436767
BFGS:    4 10:49:21      -52.021241         0.391931
BFGS:    5 10:49:21      -52.052389         0.166561
BFGS:    6 10:49:22      -52.056841         0.174294
BFGS:    7 10:49:22      -52.057444         0.158156
BFGS:    8 10:49:22      -52.059024         0.098282
BFGS:    9 10:49:23      -52.060517         0.114994
BFGS:   10 10:49:23      -52.061798         0.069885
BFGS:   11 10:49:23      -52.062029         0.017552
BFGS:   12 10:49:24      -52.062052         0.001539
BFGS:   13 10:49:24      -52.062052         0.000029
BFGS:   14 10:49:25      -52.062052         0.000001
BFGS:   15 10:49:25      -52.062052         0.000000
BFGS:   16 10:49:25      -52.062052         0.000000
Minimization converged after 16 steps.
Maximum force component: 4.6760835412489e-10 eV/Angstrom
Maximum stress component: 4.4537384469797013e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[8.07286679e-01 8.07286679e-01 3.09283495e-34]
 [1.92713321e-01 1.92713321e-01 0.00000000e+00]
 [1.92713321e-01 8.07286679e-01 3.09283495e-34]
 [8.07286679e-01 1.92713321e-01 0.00000000e+00]
 [3.07286679e-01 3.07286679e-01 5.00000000e-01]
 [6.92713321e-01 6.92713321e-01 5.00000000e-01]
 [6.92713321e-01 3.07286679e-01 5.00000000e-01]
 [3.07286679e-01 6.92713321e-01 5.00000000e-01]]
cellpar =  Cell([[4.314657326914324, -9.956981403742722e-36, 4.4990658782516027e-35], [6.805172556892034e-36, 4.314657326914324, 5.886258311369039e-18], [1.2836016848328358e-32, 3.3513583070503807e-18, 2.4908279606065413]])
forces =  [[-4.67608354e-10 -4.67608354e-10 -6.37933294e-28]
 [ 4.67608354e-10  4.67608354e-10  6.37779785e-28]
 [ 4.67608354e-10 -4.67608354e-10 -6.37818162e-28]
 [-4.67608354e-10  4.67608354e-10  6.37687679e-28]
 [-4.67608354e-10 -4.67608354e-10 -6.37871890e-28]
 [ 4.67608354e-10  4.67608354e-10  6.37810487e-28]
 [ 4.67608354e-10 -4.67608354e-10 -6.37749083e-28]
 [-4.67608354e-10  4.67608354e-10  6.37894917e-28]]
stress =  [ 4.45373845e-11  4.45373845e-11 -5.66558173e-12 -9.46617686e-27
 -2.39245388e-43  3.01927796e-60]
energy per atom =  -6.50775655153192
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0