element(s):
['Ga']
AFLOW prototype label:
A_cI12_220_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0491']
model name:
Sim_LAMMPS_BOP_MurdickZhouWadley_2006_GaAs__SM_104202807866_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ga']
representative atom coordinates =  [[0.375 0.    0.25 ]]
spacegroup =  220
cell =  [[6.0491, 0, 0], [0, 6.0491, 0], [0, 0, 6.0491]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:30:38      -30.661689         0.912089
BFGS:    1 15:30:39      -30.696872         0.887958
BFGS:    2 15:30:39      -30.822867         0.790768
BFGS:    3 15:30:39      -30.933725         0.686131
BFGS:    4 15:30:39      -31.028344         0.574267
BFGS:    5 15:30:39      -31.105636         0.455221
BFGS:    6 15:30:39      -31.164512         0.328690
BFGS:    7 15:30:39      -31.203913         0.195089
BFGS:    8 15:30:39      -31.222769         0.054872
BFGS:    9 15:30:39      -31.224326         0.002127
BFGS:   10 15:30:39      -31.224328         0.000043
BFGS:   11 15:30:39      -31.224328         0.000000
BFGS:   12 15:30:39      -31.224328         0.000000
Minimization converged after 12 steps.
Maximum force component: 1.3234490500379398e-31 eV/Angstrom
Maximum stress component: 3.714929235654105e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga']
basis =  [[3.75000000e-01 1.25948769e-32 2.50000000e-01]
 [1.25000000e-01 9.50370607e-33 7.50000000e-01]
 [6.25000000e-01 5.00000000e-01 2.50000000e-01]
 [8.75000000e-01 5.00000000e-01 7.50000000e-01]
 [2.50000000e-01 3.75000000e-01 4.19281150e-33]
 [7.50000000e-01 1.25000000e-01 0.00000000e+00]
 [2.50000000e-01 6.25000000e-01 5.00000000e-01]
 [7.50000000e-01 8.75000000e-01 5.00000000e-01]
 [1.00000000e+00 2.50000000e-01 3.75000000e-01]
 [1.00000000e+00 7.50000000e-01 1.25000000e-01]
 [5.00000000e-01 2.50000000e-01 6.25000000e-01]
 [5.00000000e-01 7.50000000e-01 8.75000000e-01]]
cellpar =  Cell([[5.856596884894515, 4.7863416699661894e-33, 6.726549299908515e-35], [8.7880836545682e-33, 5.856596884894515, -1.863550786303557e-18], [3.2444717623551427e-34, -1.863550786303557e-18, 5.856596884894515]])
forces =  [[ 3.60940650e-32  1.20313550e-32  1.20313550e-32]
 [ 6.01567750e-32 -6.01567750e-32 -7.51959688e-32]
 [-1.32344905e-31 -3.82833948e-51  1.20313550e-32]
 [-4.81254200e-32 -7.21881300e-32 -1.20313550e-32]
 [-1.20313550e-32 -7.21881300e-32  1.80470325e-32]
 [-3.60940650e-32  2.40627100e-32  1.20313550e-32]
 [-3.60940650e-32 -7.65667896e-51  2.40627100e-32]
 [-8.42194850e-32 -9.62508400e-32 -7.21881300e-32]
 [ 1.20313550e-32  6.01567750e-32  4.81254200e-32]
 [ 2.40627100e-32 -5.41410975e-32  1.72275277e-50]
 [ 3.66580348e-33 -2.40627100e-32 -4.81254200e-32]
 [-6.61724525e-32 -8.72273238e-32  3.60940650e-32]]
stress =  [-3.71492924e-14 -3.71492924e-14 -3.71492924e-14 -4.75546696e-31
 -8.55284707e-50 -9.64452946e-63]
energy per atom =  -2.6020273659684436
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0