element(s):
['Al', 'Cu']
AFLOW prototype label:
A2B_tI12_140_h_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.054', '0.80492237', '0.15849647']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Cu']
representative atom coordinates =  [[0.15849647 0.65849647 0.        ]
 [0.         0.         0.25      ]]
spacegroup =  140
cell =  [[6.054, 0, 0], [0, 6.054, 0], [0, 0, 4.873]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:07:44      -42.226549         0.936577
BFGS:    1 16:07:44      -42.324608         0.887814
BFGS:    2 16:07:44      -42.641299         0.678592
BFGS:    3 16:07:44      -42.867256         0.431075
BFGS:    4 16:07:44      -42.988668         0.288938
BFGS:    5 16:07:44      -43.007704         0.288769
BFGS:    6 16:07:44      -43.009194         0.283062
BFGS:    7 16:07:44      -43.023538         0.213954
BFGS:    8 16:07:45      -43.032818         0.146648
BFGS:    9 16:07:45      -43.037734         0.080817
BFGS:   10 16:07:45      -43.038760         0.082762
BFGS:   11 16:07:45      -43.039039         0.084221
BFGS:   12 16:07:45      -43.040812         0.083936
BFGS:   13 16:07:45      -43.043340         0.076382
BFGS:   14 16:07:45      -43.047490         0.063684
BFGS:   15 16:07:45      -43.052091         0.063401
BFGS:   16 16:07:45      -43.056468         0.043715
BFGS:   17 16:07:45      -43.058148         0.011103
BFGS:   18 16:07:46      -43.058246         0.002888
BFGS:   19 16:07:46      -43.058259         0.000199
BFGS:   20 16:07:46      -43.058259         0.000028
BFGS:   21 16:07:46      -43.058259         0.000005
BFGS:   22 16:07:46      -43.058259         0.000000
BFGS:   23 16:07:46      -43.058259         0.000000
BFGS:   24 16:07:46      -43.058259         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.6476686800961237e-10 eV/Angstrom
Maximum stress component: 4.894937888383229e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu']
basis =  [[1.37133165e-01 6.37133165e-01 1.31587882e-33]
 [8.62866835e-01 3.62866835e-01 0.00000000e+00]
 [3.62866835e-01 1.37133165e-01 0.00000000e+00]
 [6.37133165e-01 8.62866835e-01 0.00000000e+00]
 [8.62866835e-01 6.37133165e-01 5.00000000e-01]
 [1.37133165e-01 3.62866835e-01 5.00000000e-01]
 [6.37133165e-01 1.37133165e-01 5.00000000e-01]
 [3.62866835e-01 8.62866835e-01 5.00000000e-01]
 [7.33546762e-17 1.00000000e+00 2.50000000e-01]
 [5.00000000e-01 5.00000000e-01 7.50000000e-01]
 [7.33546762e-17 1.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[6.117965353469174, 8.375364342316176e-37, -3.654107351487764e-32], [1.4808584244016085e-36, 6.117965353469174, -1.5698481653326216e-17], [1.3226986389056912e-32, -1.2680487257794633e-17, 4.683543607452038]])
forces =  [[ 1.64766868e-10  1.64766868e-10 -4.22793143e-28]
 [-1.64766868e-10 -1.64766868e-10  4.22794947e-28]
 [-1.64766868e-10  1.64766868e-10 -4.22800359e-28]
 [ 1.64766868e-10 -1.64766868e-10  4.22800359e-28]
 [-1.64766868e-10  1.64766868e-10 -4.22793143e-28]
 [ 1.64766868e-10 -1.64766868e-10  4.22793143e-28]
 [ 1.64766868e-10  1.64766868e-10 -4.22800359e-28]
 [-1.64766868e-10 -1.64766868e-10  4.22800359e-28]
 [ 1.63035195e-64 -1.56299073e-49  5.77291320e-32]
 [-1.63035195e-64  1.56299073e-49 -5.77291320e-32]
 [ 3.26070389e-64 -3.12598146e-49  1.15458264e-31]
 [ 4.07587987e-65 -3.90747682e-50  1.44322830e-32]]
stress =  [-3.87543602e-11 -3.87543602e-11 -4.89493789e-11 -8.26407201e-27
 -4.30168770e-34 -6.71846727e-50]
energy per atom =  -3.588188288508585
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0