element(s):
['Cu', 'Ti']
AFLOW prototype label:
AB3_tP4_123_a_ce
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5026', '0.76533558']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Ti', 'Ti']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0. ]
 [0.  0.5 0.5]]
spacegroup =  123
cell =  [[4.5026, 0, 0], [0, 4.5026, 0], [0, 0, 3.446]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 09:18:48      -37.386444       16.4297
BFGS:    1 09:18:48      -38.978753       11.1623
BFGS:    2 09:18:48      -39.863838        7.4771
BFGS:    3 09:18:48      -40.334330        4.9255
BFGS:    4 09:18:48      -40.576880        3.2085
BFGS:    5 09:18:48      -40.710135        2.0757
BFGS:    6 09:18:48      -40.802009        1.3195
BFGS:    7 09:18:48      -40.884840        1.7133
BFGS:    8 09:18:48      -40.968083        2.2298
BFGS:    9 09:18:48      -41.054337        2.6627
BFGS:   10 09:18:48      -41.143152        3.0346
BFGS:   11 09:18:48      -41.234038        3.3618
BFGS:   12 09:18:48      -41.326088        3.6316
BFGS:   13 09:18:48      -41.418433        3.8511
BFGS:   14 09:18:48      -41.510777        4.0452
BFGS:   15 09:18:48      -41.602128        4.1551
BFGS:   16 09:18:48      -41.691182        4.1994
BFGS:   17 09:18:48      -41.776307        4.1717
BFGS:   18 09:18:48      -41.856504        4.0542
BFGS:   19 09:18:48      -41.931132        3.8168
BFGS:   20 09:18:48      -42.000139        3.4035
BFGS:   21 09:18:48      -42.066528        2.6566
BFGS:   22 09:18:48      -42.129898        2.3014
BFGS:   23 09:18:48      -42.218327        1.4673
BFGS:   24 09:18:48      -42.269799        0.6324
BFGS:   25 09:18:48      -42.286240        0.1352
BFGS:   26 09:18:48      -42.286640        0.0264
BFGS:   27 09:18:48      -42.286655        0.0002
BFGS:   28 09:18:48      -42.286655        0.0000
BFGS:   29 09:18:48      -42.286655        0.0000
Minimization converged after 29 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.409350223641262e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Ti', 'Ti', 'Ti']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 4.97693634e-34]
 [1.56723537e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 9.04897515e-34 5.00000000e-01]]
cellpar =  Cell([[4.256680809499314, -1.5793819460882396e-34, 7.190519407326092e-35], [-4.386094177794713e-34, 4.256680809499313, 1.997654317762023e-18], [2.740591640953156e-32, -7.652015472700589e-18, 4.256680809503014]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.06204132e-12  2.06204132e-12  4.40935022e-12 -5.19458687e-28
 -2.72106101e-33  2.59306143e-50]
energy per atom =  -10.571663820919047
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3_tP4_123_a_ce, while relaxed is AB3_cP4_221_a_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.