element(s):
['Cu', 'H']
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:
['2.8556', '1.5904188', '0.99605448', '0.37894552']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'H']
representative atom coordinates =  [[0.33333333 0.66666667 0.99605448]
 [0.33333333 0.66666667 0.37894552]]
spacegroup =  186
cell =  [[2.8556, 0, 0], [-1.4278, 2.4730221430468, 0], [0, 0, 4.5416]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:44:14      -10.364743         0.407711
BFGS:    1 11:44:14      -10.371624         0.390490
BFGS:    2 11:44:14      -10.408385         0.233685
BFGS:    3 11:44:14      -10.414660         0.287019
BFGS:    4 11:44:14      -10.417124         0.298420
BFGS:    5 11:44:14      -10.424101         0.256216
BFGS:    6 11:44:14      -10.426207         0.215967
BFGS:    7 11:44:14      -10.433284         0.246241
BFGS:    8 11:44:14      -10.442142         0.329219
BFGS:    9 11:44:14      -10.452434         0.393585
BFGS:   10 11:44:14      -10.462199         0.462221
BFGS:   11 11:44:14      -10.471845         0.531955
BFGS:   12 11:44:15      -10.481734         0.599332
BFGS:   13 11:44:15      -10.492106         0.662105
BFGS:   14 11:44:15      -10.503105         0.718960
BFGS:   15 11:44:15      -10.514795         0.768856
BFGS:   16 11:44:15      -10.527120         0.810862
BFGS:   17 11:44:15      -10.539843         0.844271
BFGS:   18 11:44:15      -10.552448         0.869003
BFGS:   19 11:44:15      -10.564338         0.883940
BFGS:   20 11:44:15      -10.575751         0.877709
BFGS:   21 11:44:15      -10.586948         0.839301
BFGS:   22 11:44:15      -10.597613         0.756790
BFGS:   23 11:44:15      -10.606271         0.616598
BFGS:   24 11:44:15      -10.610154         0.457457
BFGS:   25 11:44:15      -10.610715         0.453775
BFGS:   26 11:44:15      -10.612730         0.447203
BFGS:   27 11:44:15      -10.615769         0.425353
BFGS:   28 11:44:15      -10.623932         0.340219
BFGS:   29 11:44:15      -10.634701         0.186573
BFGS:   30 11:44:15      -10.642268         0.156937
BFGS:   31 11:44:15      -10.646160         0.066942
BFGS:   32 11:44:15      -10.646495         0.012218
BFGS:   33 11:44:15      -10.646507         0.000676
BFGS:   34 11:44:15      -10.646507         0.000051
BFGS:   35 11:44:15      -10.646507         0.000008
BFGS:   36 11:44:15      -10.646507         0.000001
BFGS:   37 11:44:16      -10.646507         0.000000
BFGS:   38 11:44:16      -10.646507         0.000000
Minimization converged after 38 steps.
Maximum force component: 6.5775953850266705e-09 eV/Angstrom
Maximum stress component: 2.024148550487023e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'H', 'H']
basis =  [[0.33333333 0.66666667 0.03507155]
 [0.66666666 0.33333334 0.53507155]
 [0.33333333 0.66666667 0.33992845]
 [0.66666666 0.33333334 0.83992845]]
cellpar =  Cell([[2.5160102210246302, 4.272689752457247e-17, 7.12756568214753e-36], [-1.2580051105123151, 2.1789287675886295, 1.1754427988002847e-35], [4.160208946004136e-36, -7.835415327135617e-35, 5.363921101893915]])
forces =  [[-9.31524399e-28  4.40031160e-28 -6.57759539e-09]
 [ 7.62156327e-28 -1.46677053e-28 -6.57759539e-09]
 [-7.62156327e-28  1.46677053e-28  6.57759373e-09]
 [ 9.31524399e-28 -4.40031160e-28  6.57759373e-09]]
stress =  [ 2.02414855e-10  2.02414855e-10  1.36286981e-10 -5.03966633e-30
  1.24699402e-30 -8.82021908e-26]
energy per atom =  -2.6616268749262115
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0