element(s):
['C']
AFLOW prototype label:
A_hP16_194_e3f
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:
['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'C', 'C', 'C']
representative atom coordinates =  [[0.         0.         0.04670751]
 [0.33333333 0.66666667 0.07788125]
 [0.33333333 0.66666667 0.17123739]
 [0.33333333 0.66666667 0.79740429]]
spacegroup =  194
cell =  [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:34:00     -116.583713        1.7741
BFGS:    1 14:34:00     -116.707388        1.7067
BFGS:    2 14:34:00     -116.923087        1.5701
BFGS:    3 14:34:00     -117.116641        1.4309
BFGS:    4 14:34:00     -117.291425        1.2895
BFGS:    5 14:34:00     -117.448037        1.1464
BFGS:    6 14:34:00     -117.586372        1.0011
BFGS:    7 14:34:00     -117.706132        0.8537
BFGS:    8 14:34:00     -117.806915        0.7042
BFGS:    9 14:34:00     -117.888282        0.5524
BFGS:   10 14:34:00     -117.949765        0.3984
BFGS:   11 14:34:01     -117.990897        0.2422
BFGS:   12 14:34:01     -118.011192        0.0838
BFGS:   13 14:34:01     -118.013459        0.0255
BFGS:   14 14:34:01     -118.013536        0.0170
BFGS:   15 14:34:01     -118.013617        0.0144
BFGS:   16 14:34:01     -118.013622        0.0140
BFGS:   17 14:34:01     -118.013675        0.0048
BFGS:   18 14:34:01     -118.013682        0.0024
BFGS:   19 14:34:01     -118.013683        0.0004
BFGS:   20 14:34:01     -118.013683        0.0002
BFGS:   21 14:34:01     -118.013683        0.0000
BFGS:   22 14:34:01     -118.013683        0.0000
BFGS:   23 14:34:01     -118.013683        0.0000
BFGS:   24 14:34:01     -118.013683        0.0000
BFGS:   25 14:34:01     -118.013683        0.0000
BFGS:   26 14:34:01     -118.013683        0.0000
BFGS:   27 14:34:01     -118.013683        0.0000
Minimization converged after 27 steps.
Maximum force component: 4.084562021944293e-09 eV/Angstrom
Maximum stress component: 5.202369054181963e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.00000000e+00 0.00000000e+00 4.68750000e-02]
 [7.95415692e-35 0.00000000e+00 5.46875000e-01]
 [9.56786150e-35 0.00000000e+00 9.53125000e-01]
 [0.00000000e+00 1.59483818e-34 4.53125000e-01]
 [3.33333333e-01 6.66666667e-01 7.81250000e-02]
 [6.66666667e-01 3.33333333e-01 5.78125000e-01]
 [6.66666667e-01 3.33333333e-01 9.21875000e-01]
 [3.33333333e-01 6.66666667e-01 4.21875000e-01]
 [3.33333333e-01 6.66666667e-01 1.71875000e-01]
 [6.66666667e-01 3.33333333e-01 6.71875000e-01]
 [6.66666667e-01 3.33333333e-01 8.28125000e-01]
 [3.33333333e-01 6.66666667e-01 3.28125000e-01]
 [3.33333333e-01 6.66666667e-01 7.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.96875000e-01]
 [6.66666667e-01 3.33333333e-01 2.03125000e-01]
 [3.33333333e-01 6.66666667e-01 7.03125000e-01]]
cellpar =  Cell([[2.43935471090022, -2.199343194499655e-18, 9.693744054364144e-30], [-1.21967735545011, 2.1125431484808357, 1.9387488019936413e-29], [6.338703023340272e-29, 1.829825988607755e-28, 15.933798248968642]])
forces =  [[-2.60583848e-31  1.73594058e-31  2.34997463e-09]
 [ 1.80404219e-31 -1.73594004e-31  2.34997463e-09]
 [ 1.80404200e-31 -1.73594058e-31 -2.34997463e-09]
 [-1.80404219e-31  3.47187793e-32 -2.34997463e-09]
 [ 3.40763506e-31 -1.73594033e-31 -1.60375102e-10]
 [-2.50561402e-31  1.21515820e-31 -1.60375102e-10]
 [-1.40314384e-31  1.04156421e-31  1.60375102e-10]
 [ 2.00449122e-31 -2.08312836e-31  1.60375102e-10]
 [ 4.00898137e-32  6.94375819e-32 -2.66455806e-09]
 [ 2.25505156e-32  1.34535344e-31 -2.66455806e-09]
 [-1.90426655e-31  5.20782400e-32  2.66455806e-09]
 [ 1.00224571e-31 -1.04156388e-31  2.66455806e-09]
 [ 1.00224398e-32 -6.94376594e-32 -4.08456202e-09]
 [-1.20269489e-31  6.94375656e-32 -4.08456202e-09]
 [-4.00898080e-32  6.94376594e-32  4.08456202e-09]
 [ 6.51459807e-32 -4.33984609e-32  4.08456202e-09]]
stress =  [ 1.00083869e-11  1.00083869e-11  5.20236905e-11 -9.77864380e-34
 -1.69179546e-33 -5.99490213e-28]
energy per atom =  -7.375855183759993
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0