element(s):
['Cu', 'Ti']
AFLOW prototype label:
AB_tP4_129_c_c
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:
['3.1541', '1.9122412', '0.60589439', '0.14761406']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Ti']
representative atom coordinates =  [[0.         0.5        0.60589439]
 [0.         0.5        0.14761406]]
spacegroup =  129
cell =  [[3.1541, 0, 0], [0, 3.1541, 0], [0, 0, 6.0314]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:42:43      -44.689402        19.425605
BFGS:    1 13:42:43      -46.773389        13.919228
BFGS:    2 13:42:43      -47.693747        10.326940
BFGS:    3 13:42:43      -48.363037         8.020130
BFGS:    4 13:42:43      -48.782667         6.200347
BFGS:    5 13:42:43      -49.069295         4.477387
BFGS:    6 13:42:43      -49.283737         3.357580
BFGS:    7 13:42:43      -49.428752         2.261805
BFGS:    8 13:42:43      -49.532205         1.422605
BFGS:    9 13:42:43      -49.603326         0.784310
BFGS:   10 13:42:43      -49.651932         0.899809
BFGS:   11 13:42:43      -49.684832         0.887067
BFGS:   12 13:42:43      -49.707365         0.713035
BFGS:   13 13:42:43      -49.718923         0.441842
BFGS:   14 13:42:43      -49.722963         0.235304
BFGS:   15 13:42:43      -49.724163         0.077020
BFGS:   16 13:42:43      -49.724376         0.025087
BFGS:   17 13:42:43      -49.724394         0.019526
BFGS:   18 13:42:43      -49.724396         0.000768
BFGS:   19 13:42:43      -49.724396         0.000020
BFGS:   20 13:42:43      -49.724396         0.000001
BFGS:   21 13:42:43      -49.724396         0.000000
Minimization converged after 21 steps.
Maximum force component: 2.4354444530419288e-09 eV/Angstrom
Maximum stress component: 6.391432279896932e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Ti', 'Ti']
basis =  [[0.00000000e+00 5.00000000e-01 5.92094035e-01]
 [5.00000000e-01 7.95828303e-33 4.07905965e-01]
 [0.00000000e+00 5.00000000e-01 1.55381707e-01]
 [5.00000000e-01 2.98435614e-33 8.44618293e-01]]
cellpar =  Cell([[3.0976409363583137, -2.8232339141576485e-36, -5.3214961685032284e-36], [9.814909479749859e-36, 3.0976409363583133, 7.456454792526925e-18], [-2.4973086779842035e-35, 2.1056621641427732e-17, 6.97568230097987]])
forces =  [[-7.82988160e-45  6.60163590e-27  2.18710514e-09]
 [ 7.82988160e-45 -6.60117773e-27 -2.18710514e-09]
 [-8.71894147e-45  7.35149588e-27  2.43544445e-09]
 [ 8.71894147e-45 -7.35145770e-27 -2.43544445e-09]]
stress =  [-5.74535329e-10 -5.74535329e-10 -6.39143228e-10  2.87367782e-25
 -1.14086088e-33  2.85232189e-49]
energy per atom =  -12.43109904907767
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0