element(s):
['Cu', 'Ti']
AFLOW prototype label:
AB_tP4_123_g_g
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:
['2.5674', '4.1140453', '0.1176028', '0.63850998']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Ti']
representative atom coordinates =  [[0.         0.         0.1176028 ]
 [0.         0.         0.63850998]]
spacegroup =  123
cell =  [[2.5674, 0, 0], [0, 2.5674, 0], [0, 0, 10.5624]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:56:38       -4.377200        63.820822
BFGS:    1 14:56:38      -10.612649        50.464107
BFGS:    2 14:56:38      -15.324226        39.605715
BFGS:    3 14:56:38      -19.792612        30.831544
BFGS:    4 14:56:38      -22.570786        23.492136
BFGS:    5 14:56:38      -24.713707        17.504798
BFGS:    6 14:56:38      -26.299992        12.646348
BFGS:    7 14:56:38      -27.411413         8.692701
BFGS:    8 14:56:38      -28.144475         5.470763
BFGS:    9 14:56:38      -28.572163         2.873444
BFGS:   10 14:56:38      -28.754739         0.777783
BFGS:   11 14:56:38      -28.770695         0.113656
BFGS:   12 14:56:38      -28.771082         0.030221
BFGS:   13 14:56:38      -28.771098         0.012266
BFGS:   14 14:56:38      -28.771102         0.001247
BFGS:   15 14:56:38      -28.771102         0.000182
BFGS:   16 14:56:38      -28.771102         0.000034
BFGS:   17 14:56:38      -28.771102         0.000006
BFGS:   18 14:56:38      -28.771102         0.000000
BFGS:   19 14:56:38      -28.771102         0.000000
BFGS:   20 14:56:38      -28.771102         0.000000
Minimization converged after 20 steps.
Maximum force component: 8.203431352455955e-10 eV/Angstrom
Maximum stress component: 6.916701674798358e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 1.14269781e-01]
 [0.00000000e+00 0.00000000e+00 8.85730219e-01]
 [6.27196767e-34 1.06189341e-33 6.35613895e-01]
 [7.53126741e-34 0.00000000e+00 3.64386105e-01]]
cellpar =  Cell([[2.901880628217823, -1.1489476141818216e-34, -1.8683867878926678e-32], [-7.236179439255846e-35, 2.901880628217822, 6.644662335647264e-18], [-9.015020657507928e-32, 3.028226435756284e-17, 11.172039814331644]])
forces =  [[-1.34131651e-32  2.22357314e-27  8.20343135e-10]
 [ 1.11776376e-32 -2.22357761e-27 -8.20343135e-10]
 [-7.99726154e-43  2.68636039e-28  9.91076201e-11]
 [ 7.99726154e-43 -2.68635200e-28 -9.91076201e-11]]
stress =  [-5.33848535e-11 -5.33848535e-11  6.91670167e-11  9.46187076e-26
 -2.85147598e-34 -3.65640365e-49]
energy per atom =  -7.192775397117186
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0