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 15:00:13      -17.009686         1.831947
BFGS:    1 15:00:13      -17.250017         1.625472
BFGS:    2 15:00:13      -17.592113         1.129449
BFGS:    3 15:00:13      -17.706207         0.782429
BFGS:    4 15:00:13      -17.754969         0.668472
BFGS:    5 15:00:13      -17.847426         0.460052
BFGS:    6 15:00:13      -17.890465         0.251510
BFGS:    7 15:00:13      -17.897497         0.299637
BFGS:    8 15:00:13      -17.899710         0.313303
BFGS:    9 15:00:13      -17.911458         0.296576
BFGS:   10 15:00:13      -17.922846         0.243044
BFGS:   11 15:00:13      -17.931197         0.148361
BFGS:   12 15:00:13      -17.936785         0.031098
BFGS:   13 15:00:13      -17.937077         0.004061
BFGS:   14 15:00:13      -17.937086         0.001188
BFGS:   15 15:00:13      -17.937086         0.000152
BFGS:   16 15:00:13      -17.937086         0.000034
BFGS:   17 15:00:13      -17.937086         0.000018
BFGS:   18 15:00:13      -17.937086         0.000002
BFGS:   19 15:00:13      -17.937086         0.000000
BFGS:   20 15:00:13      -17.937086         0.000000
Minimization converged after 20 steps.
Maximum force component: 1.7949754784381735e-09 eV/Angstrom
Maximum stress component: 1.6648801432471824e-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([[3.5941829084611663, -1.489161477233711e-17, 1.3320936106681396e-32], [-1.7970914542305831, 3.112653704575209, 7.019250208081633e-32], [1.0429190139007325e-31, 2.6622807110330648e-30, 10.657806380877433]])
forces =  [[ 2.16586210e-31 -3.41034831e-32  1.79497548e-09]
 [-1.96896555e-32  6.82069667e-32 -1.79497548e-09]
 [ 1.72284485e-31 -6.82069667e-32  1.79497548e-09]
 [-5.90689663e-32  3.41034831e-32 -1.79497548e-09]
 [ 1.96896554e-31  4.48378251e-40  1.79497548e-09]
 [ 1.47672416e-32  6.82069667e-32 -1.79497548e-09]]
stress =  [-1.46108934e-10 -1.46108934e-10 -1.66488014e-10 -1.61310472e-40
 -6.78998665e-41  1.42927449e-28]
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