element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.2227', '3.3039687', '1.2775933', '0.56865493', '0.84481719']
model name:
EAM_Mendelev_2019_CuZr__MO_945018740343_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Cu', 'Zr']
representative atom coordinates =  [[0.         0.56865493 0.25      ]
 [0.         0.84481719 0.25      ]]
spacegroup =  63
cell =  [[3.2227, 0, 0], [0, 10.6477, 0], [0, 0, 4.1173]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:37:40      -40.072050         0.358015
BFGS:    1 14:37:40      -40.076527         0.337944
BFGS:    2 14:37:40      -40.108028         0.151265
BFGS:    3 14:37:40      -40.118808         0.123620
BFGS:    4 14:37:40      -40.120206         0.115806
BFGS:    5 14:37:40      -40.128940         0.128535
BFGS:    6 14:37:40      -40.130592         0.143531
BFGS:    7 14:37:40      -40.131585         0.155066
BFGS:    8 14:37:40      -40.132651         0.164959
BFGS:    9 14:37:40      -40.136824         0.198558
BFGS:   10 14:37:40      -40.142188         0.229710
BFGS:   11 14:37:40      -40.147878         0.248732
BFGS:   12 14:37:40      -40.153792         0.253739
BFGS:   13 14:37:40      -40.159798         0.279507
BFGS:   14 14:37:40      -40.165863         0.318361
BFGS:   15 14:37:40      -40.172173         0.343372
BFGS:   16 14:37:40      -40.179202         0.335831
BFGS:   17 14:37:40      -40.183081         0.291390
BFGS:   18 14:37:40      -40.186760         0.226725
BFGS:   19 14:37:40      -40.190663         0.158598
BFGS:   20 14:37:40      -40.197912         0.171718
BFGS:   21 14:37:40      -40.202932         0.148756
BFGS:   22 14:37:40      -40.204997         0.094315
BFGS:   23 14:37:40      -40.205355         0.071149
BFGS:   24 14:37:40      -40.205670         0.049266
BFGS:   25 14:37:40      -40.206150         0.026835
BFGS:   26 14:37:40      -40.206437         0.014468
BFGS:   27 14:37:40      -40.206509         0.004953
BFGS:   28 14:37:40      -40.206514         0.000888
BFGS:   29 14:37:40      -40.206514         0.000046
BFGS:   30 14:37:40      -40.206514         0.000021
BFGS:   31 14:37:40      -40.206514         0.000000
BFGS:   32 14:37:40      -40.206514         0.000000
Minimization converged after 32 steps.
Maximum force component: 4.144895826804535e-09 eV/Angstrom
Maximum stress component: 1.702209465110365e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 5.75448317e-01 2.50000000e-01]
 [0.00000000e+00 4.24551683e-01 7.50000000e-01]
 [5.00000000e-01 7.54483167e-02 2.50000000e-01]
 [5.00000000e-01 9.24551683e-01 7.50000000e-01]
 [3.31342470e-37 8.52753864e-01 2.50000000e-01]
 [0.00000000e+00 1.47246136e-01 7.50000000e-01]
 [5.00000000e-01 3.52753864e-01 2.50000000e-01]
 [5.00000000e-01 6.47246136e-01 7.50000000e-01]]
cellpar =  Cell([[3.4274308065339745, -6.950941032174879e-38, 0.0], [2.1786257498404388e-36, 10.558411438961187, 0.0], [0.0, 0.0, 4.114948406442317]])
forces =  [[-4.32602587e-29 -3.69564520e-09 -1.03875902e-28]
 [ 2.16301293e-29  3.69564520e-09  2.07751803e-28]
 [-7.62560527e-46 -3.69564520e-09 -1.42829365e-28]
 [ 4.32602587e-29  3.69564520e-09  2.07751803e-28]
 [ 8.55259035e-46  4.14489583e-09 -2.07751803e-28]
 [-8.55259035e-46 -4.14489583e-09  1.23352633e-28]
 [ 4.32602587e-29  4.14489583e-09 -2.07751803e-28]
 [-2.16301293e-29 -4.14489583e-09  1.03875902e-28]]
stress =  [ 5.30264643e-11 -1.42315966e-10  1.70220947e-10  0.00000000e+00
  0.00000000e+00 -2.89616135e-46]
energy per atom =  -5.02581425343009
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0