element(s):
['As', 'Ga']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.0406', '1.6485423', '0.37393522', '6.478279e-05']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['As', 'Ga']
representative atom coordinates =  [[3.3333333e-01 6.6666667e-01 3.7393522e-01]
 [3.3333333e-01 6.6666667e-01 6.4782790e-05]]
spacegroup =  186
cell =  [[4.0406, 0, 0], [-2.0203, 3.4992622465314, 0], [0, 0, 6.6611]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:40:16      -13.449622        0.4589
BFGS:    1 15:40:16      -13.455356        0.4135
BFGS:    2 15:40:16      -13.477556        0.0528
BFGS:    3 15:40:16      -13.477734        0.0271
BFGS:    4 15:40:16      -13.477809        0.0272
BFGS:    5 15:40:16      -13.477953        0.0303
BFGS:    6 15:40:16      -13.478032        0.0253
BFGS:    7 15:40:16      -13.478138        0.0226
BFGS:    8 15:40:16      -13.478189        0.0124
BFGS:    9 15:40:16      -13.478203        0.0024
BFGS:   10 15:40:16      -13.478204        0.0004
BFGS:   11 15:40:16      -13.478204        0.0000
BFGS:   12 15:40:16      -13.478204        0.0000
BFGS:   13 15:40:16      -13.478204        0.0000
BFGS:   14 15:40:16      -13.478204        0.0000
BFGS:   15 15:40:16      -13.478204        0.0000
Minimization converged after 15 steps.
Maximum force component: 7.228117687718693e-10 eV/Angstrom
Maximum stress component: 1.5850988188620028e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['As', 'As', 'Ga', 'Ga']
basis =  [[0.33333333 0.66666667 0.3745    ]
 [0.66666666 0.33333334 0.8745    ]
 [0.33333333 0.66666667 0.9995    ]
 [0.66666666 0.33333334 0.4995    ]]
cellpar =  Cell([[4.0050981454522425, 7.3332195886131e-18, -2.0562204667849057e-37], [-2.0025490727261213, 3.4685167386115845, 5.027066878562811e-37], [-1.5715568642546376e-36, -3.874231222527551e-36, 6.540297884188368]])
forces =  [[-4.27844266e-31  2.85018464e-31 -7.22811595e-10]
 [ 3.29110974e-31 -1.14007386e-31 -7.22811595e-10]
 [-4.27844266e-31  2.85018464e-31  7.22811769e-10]
 [ 2.79744328e-31 -2.85018464e-32  7.22811769e-10]]
stress =  [-1.52451326e-11 -1.52451326e-11  1.58509882e-11  3.84872442e-34
  3.92128602e-35  4.59314158e-27]
energy per atom =  -3.369550919873395
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0