element(s):
['As']
AFLOW prototype label:
A_hR2_166_c
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:
['3.8177737', '2.8261163', '0.2734269']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['As']
representative atom coordinates =  [[0.        0.        0.7734269]]
spacegroup =  166
cell =  [[3.8178, 0, 0], [-1.9089, 3.3063117865682, 0], [0, 0, 10.7895]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 10:54:20      -17.009686         1.831947
BFGS:    1 10:54:20      -17.250017         1.625472
BFGS:    2 10:54:21      -17.592113         1.129449
BFGS:    3 10:54:21      -17.706207         0.782429
BFGS:    4 10:54:21      -17.754969         0.668472
BFGS:    5 10:54:21      -17.847426         0.460052
BFGS:    6 10:54:22      -17.890465         0.251510
BFGS:    7 10:54:22      -17.897497         0.299637
BFGS:    8 10:54:22      -17.899710         0.313303
BFGS:    9 10:54:23      -17.911458         0.296576
BFGS:   10 10:54:23      -17.922846         0.243044
BFGS:   11 10:54:23      -17.931197         0.148361
BFGS:   12 10:54:23      -17.936785         0.031098
BFGS:   13 10:54:24      -17.937077         0.004061
BFGS:   14 10:54:24      -17.937086         0.001188
BFGS:   15 10:54:24      -17.937086         0.000152
BFGS:   16 10:54:24      -17.937086         0.000034
BFGS:   17 10:54:24      -17.937086         0.000018
BFGS:   18 10:54:25      -17.937086         0.000002
BFGS:   19 10:54:25      -17.937086         0.000000
BFGS:   20 10:54:25      -17.937086         0.000000
Minimization converged after 20 steps.
Maximum force component: 1.7949641356596061e-09 eV/Angstrom
Maximum stress component: 1.6648817447874464e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'As', 'As', 'As', 'As', 'As']
basis =  [[0.         0.         0.76814138]
 [0.         0.         0.23185862]
 [0.66666667 0.33333333 0.10147472]
 [0.66666667 0.33333333 0.56519195]
 [0.33333333 0.66666667 0.43480805]
 [0.33333333 0.66666667 0.89852528]]
cellpar =  Cell([[3.5941829084611676, -2.3217085071766142e-17, 1.3322806954966527e-32], [-1.7970914542305838, 3.112653704575211, 7.018837209151023e-32], [1.0428791714306126e-31, 2.662274927174754e-30, 10.657806380877435]])
forces =  [[-6.89137940e-32  1.70517422e-32  1.79496414e-09]
 [ 7.87586217e-32  6.82069667e-32 -1.79496414e-09]
 [-5.90689663e-32  3.41034840e-32  1.79496414e-09]
 [-8.86034495e-32  1.53465676e-31 -1.79496414e-09]
 [ 1.47672416e-32 -2.55776122e-32  1.79496414e-09]
 [ 3.44568970e-32  5.96810958e-32 -1.79496414e-09]]
stress =  [-1.46108590e-10 -1.46108590e-10 -1.66488174e-10  6.60540110e-34
  1.14408924e-33 -3.89695570e-27]
energy per atom =  -2.989514397360099
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0