element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB_mP4_11_e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5237', '0.74509839', '0.58022702', '106.0308', '0.63701696', '0.066857526', '0.19049523', '0.34719582']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Zr']
representative atom coordinates =  [[0.93314247 0.25       0.63701696]
 [0.65280418 0.25       0.19049523]]
spacegroup =  11
cell =  [[3.205, 0, 0], [0, 4.1157, 0], [1.5253921434322, 0, 5.3089020050059]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:10:44      -71.550861       49.8730
BFGS:    1 16:10:44      -76.581768       35.1492
BFGS:    2 16:10:44      -79.476158       25.3543
BFGS:    3 16:10:44      -81.509764       16.3220
BFGS:    4 16:10:44      -82.805241        9.8561
BFGS:    5 16:10:45      -83.407216        4.6974
BFGS:    6 16:10:45      -83.588690        2.7509
BFGS:    7 16:10:45      -83.642691        0.8411
BFGS:    8 16:10:45      -83.650500        0.2596
BFGS:    9 16:10:45      -83.651785        0.1397
BFGS:   10 16:10:45      -83.653204        0.1003
BFGS:   11 16:10:45      -83.653363        0.0280
BFGS:   12 16:10:45      -83.653375        0.0093
BFGS:   13 16:10:45      -83.653377        0.0021
BFGS:   14 16:10:45      -83.653377        0.0005
BFGS:   15 16:10:45      -83.653377        0.0000
BFGS:   16 16:10:45      -83.653377        0.0000
BFGS:   17 16:10:45      -83.653377        0.0000
BFGS:   18 16:10:45      -83.653377        0.0000
BFGS:   19 16:10:45      -83.653377        0.0000
BFGS:   20 16:10:45      -83.653377        0.0000
BFGS:   21 16:10:45      -83.653377        0.0000
Minimization converged after 21 steps.
Maximum force component: 2.8176786924529974e-09 eV/Angstrom
Maximum stress component: 1.658401346816118e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Zr', 'Zr']
basis =  [[0.93493889 0.25       0.63012221]
 [0.06506111 0.75       0.36987779]
 [0.65738569 0.25       0.18522863]
 [0.34261431 0.75       0.81477137]]
cellpar =  Cell([[3.469409396815444, 1.374859864217724e-19, 0.02657368697239152], [2.275791833285444e-19, 4.341237755638401, 7.86395893211064e-18], [1.6934770967715107, 1.030808143200727e-17, 5.395883113957853]])
forces =  [[-1.83446300e-11  8.20862557e-29  4.32967867e-11]
 [ 1.83446300e-11 -8.19123486e-29 -4.32967867e-11]
 [ 1.34116724e-09 -5.32701998e-27 -2.81767869e-09]
 [-1.34116724e-09  5.32701998e-27  2.81767869e-09]]
stress =  [-1.40160068e-10 -1.55351197e-10 -1.65840135e-10  5.60607281e-30
 -1.60286857e-11 -3.84880142e-30]
energy per atom =  -20.913344149272763
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.