element(s):
['Cu', 'Ti']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.9855', '3.6620667', '0.33929747']
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.        ]
 [0.         0.         0.33929747]]
spacegroup =  139
cell =  [[2.9855, 0, 0], [0, 2.9855, 0], [0, 0, 10.9331]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:48:01      -61.264926       17.7815
BFGS:    1 13:48:01      -64.208784       12.7617
BFGS:    2 13:48:01      -65.555329        9.2281
BFGS:    3 13:48:01      -66.565485        6.1926
BFGS:    4 13:48:01      -67.171911        3.6993
BFGS:    5 13:48:01      -67.471716        1.6541
BFGS:    6 13:48:01      -67.542915        0.4084
BFGS:    7 13:48:01      -67.546383        0.2225
BFGS:    8 13:48:01      -67.549428        0.2455
BFGS:    9 13:48:01      -67.555436        0.2773
BFGS:   10 13:48:01      -67.561357        0.3180
BFGS:   11 13:48:01      -67.564329        0.1804
BFGS:   12 13:48:01      -67.565119        0.0290
BFGS:   13 13:48:01      -67.565146        0.0026
BFGS:   14 13:48:01      -67.565146        0.0006
BFGS:   15 13:48:02      -67.565146        0.0001
BFGS:   16 13:48:02      -67.565146        0.0000
BFGS:   17 13:48:02      -67.565146        0.0000
BFGS:   18 13:48:02      -67.565146        0.0000
Minimization converged after 18 steps.
Maximum force component: 5.216336716226319e-09 eV/Angstrom
Maximum stress component: 5.53889802420423e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Ti', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [1.55427599e-34 1.00267267e-33 3.44578688e-01]
 [0.00000000e+00 1.00267267e-32 6.55421312e-01]
 [5.00000000e-01 5.00000000e-01 8.44578688e-01]
 [5.00000000e-01 5.00000000e-01 1.55421312e-01]]
cellpar =  Cell([[3.073274066159797, 1.6156106431859346e-35, -7.998064443507458e-32], [-3.002190886759751e-36, 3.073274066159796, 2.169838960750183e-17], [1.614002874767933e-32, 8.04084029971597e-17, 11.633458873149191]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-2.84107706e-32  3.60544883e-26  5.21633672e-09]
 [ 3.78810275e-32 -3.60544315e-26 -5.21633672e-09]
 [-3.78810275e-32  3.60544693e-26  5.21633672e-09]
 [ 3.78810275e-32 -3.60544504e-26 -5.21633672e-09]]
stress =  [ 5.53889802e-10  5.53889802e-10  5.41529594e-10 -2.12856055e-25
 -3.44754790e-33  1.14826412e-48]
energy per atom =  -11.260857747291245
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0