element(s):
['Al', 'Cu']
AFLOW prototype label:
A3B2_hP5_164_ad_d
Parameter names:
['a', 'c/a', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1367', '1.2167912', '0.6472319', '0.1573935']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Al', 'Cu']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.3527681 ]
 [0.33333333 0.66666667 0.8426065 ]]
spacegroup =  164
cell =  [[4.1367, 0, 0], [-2.06835, 3.5824872878351, 0], [0, 0, 5.0335]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 18:09:43      -17.267516        0.7136
BFGS:    1 18:09:43      -17.283447        0.6645
BFGS:    2 18:09:43      -17.349044        0.4273
BFGS:    3 18:09:43      -17.393836        0.3175
BFGS:    4 18:09:43      -17.419195        0.3356
BFGS:    5 18:09:43      -17.427976        0.2900
BFGS:    6 18:09:43      -17.433211        0.2108
BFGS:    7 18:09:43      -17.440192        0.1013
BFGS:    8 18:09:43      -17.441879        0.0710
BFGS:    9 18:09:43      -17.442481        0.0679
BFGS:   10 18:09:43      -17.443023        0.0681
BFGS:   11 18:09:43      -17.444263        0.0633
BFGS:   12 18:09:43      -17.445405        0.0465
BFGS:   13 18:09:43      -17.446060        0.0323
BFGS:   14 18:09:43      -17.446215        0.0251
BFGS:   15 18:09:43      -17.446238        0.0230
BFGS:   16 18:09:43      -17.446280        0.0178
BFGS:   17 18:09:43      -17.446325        0.0112
BFGS:   18 18:09:44      -17.446361        0.0060
BFGS:   19 18:09:44      -17.446370        0.0013
BFGS:   20 18:09:44      -17.446371        0.0003
BFGS:   21 18:09:44      -17.446371        0.0000
BFGS:   22 18:09:44      -17.446371        0.0000
BFGS:   23 18:09:44      -17.446371        0.0000
BFGS:   24 18:09:44      -17.446371        0.0000
BFGS:   25 18:09:44      -17.446371        0.0000
Minimization converged after 25 steps.
Maximum force component: 3.1031480406118472e-09 eV/Angstrom
Maximum stress component: 8.121075183360879e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Cu', 'Cu']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.33639106]
 [0.66666667 0.33333333 0.66360894]
 [0.33333333 0.66666667 0.80482347]
 [0.66666667 0.33333333 0.19517653]]
cellpar =  Cell([[4.080752170152728, 3.25731075325312e-18, 9.736770226617254e-37], [-2.040376085076364, 3.534035045900737, -1.7259538696248576e-37], [1.4175965077490596e-36, 1.6147894382574974e-36, 5.199372300600206]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 1.34131077e-31  9.63863917e-46  3.10314804e-09]
 [ 1.67663846e-32  2.90402301e-32 -3.10314804e-09]
 [-6.70655386e-32 -2.49452067e-46 -8.03024716e-10]
 [ 8.38319232e-32 -5.80804601e-32  8.03024716e-10]]
stress =  [-1.19790486e-11 -1.19790486e-11 -8.12107518e-11  1.43105858e-32
  2.47866616e-32  5.40965183e-28]
energy per atom =  -3.4892742499452325
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0