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 12:57:17      -10.364743         0.407711
BFGS:    1 12:57:17      -10.371624         0.390490
BFGS:    2 12:57:17      -10.408385         0.233685
BFGS:    3 12:57:17      -10.414660         0.287019
BFGS:    4 12:57:17      -10.417124         0.298420
BFGS:    5 12:57:18      -10.424101         0.256216
BFGS:    6 12:57:18      -10.426207         0.215967
BFGS:    7 12:57:18      -10.433284         0.246241
BFGS:    8 12:57:18      -10.442142         0.329219
BFGS:    9 12:57:18      -10.452434         0.393585
BFGS:   10 12:57:18      -10.462199         0.462221
BFGS:   11 12:57:18      -10.471845         0.531955
BFGS:   12 12:57:18      -10.481734         0.599332
BFGS:   13 12:57:18      -10.492106         0.662105
BFGS:   14 12:57:18      -10.503105         0.718960
BFGS:   15 12:57:18      -10.514795         0.768856
BFGS:   16 12:57:18      -10.527120         0.810862
BFGS:   17 12:57:18      -10.539843         0.844271
BFGS:   18 12:57:19      -10.552448         0.869003
BFGS:   19 12:57:19      -10.564338         0.883940
BFGS:   20 12:57:19      -10.575751         0.877709
BFGS:   21 12:57:19      -10.586948         0.839301
BFGS:   22 12:57:19      -10.597613         0.756790
BFGS:   23 12:57:19      -10.606271         0.616598
BFGS:   24 12:57:19      -10.610154         0.457457
BFGS:   25 12:57:19      -10.610715         0.453775
BFGS:   26 12:57:20      -10.612730         0.447203
BFGS:   27 12:57:20      -10.615769         0.425353
BFGS:   28 12:57:20      -10.623932         0.340219
BFGS:   29 12:57:20      -10.634701         0.186573
BFGS:   30 12:57:20      -10.642268         0.156937
BFGS:   31 12:57:20      -10.646160         0.066942
BFGS:   32 12:57:20      -10.646495         0.012218
BFGS:   33 12:57:20      -10.646507         0.000676
BFGS:   34 12:57:20      -10.646507         0.000051
BFGS:   35 12:57:21      -10.646507         0.000008
BFGS:   36 12:57:21      -10.646507         0.000001
BFGS:   37 12:57:21      -10.646507         0.000000
BFGS:   38 12:57:21      -10.646507         0.000000
Minimization converged after 38 steps.
Maximum force component: 6.57759974265204e-09 eV/Angstrom
Maximum stress component: 2.0241523247889965e-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([[2.516010221024631, 2.800554142269063e-17, -4.159469711172718e-37], [-1.2580051105123156, 2.1789287675886286, -2.3891184957988926e-36], [5.5626024219299966e-36, -2.5244220729760515e-37, 5.363921101893912]])
forces =  [[-1.69368073e-28 -2.93354107e-28 -6.57759974e-09]
 [-1.69368073e-28 -2.93354107e-28 -6.57759974e-09]
 [ 6.82123428e-45 -3.09561480e-46  6.57759799e-09]
 [ 6.82123428e-45 -3.09561480e-46  6.57759799e-09]]
stress =  [ 2.02415232e-10  2.02415232e-10  1.36286791e-10  1.09856008e-35
  1.90276187e-35 -1.48475390e-26]
energy per atom =  -2.6616268749262137
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0