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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 15:37:54     -146.198249        45.267608
BFGS:    1 15:37:54     -151.587830        37.403790
BFGS:    2 15:37:54     -155.250529        31.802876
BFGS:    3 15:37:54     -158.355613        25.991498
BFGS:    4 15:37:54     -160.999061        21.189153
BFGS:    5 15:37:54     -162.884341        17.085445
BFGS:    6 15:37:54     -164.379382        13.429255
BFGS:    7 15:37:54     -165.484914        10.230108
BFGS:    8 15:37:54     -166.282559         7.432960
BFGS:    9 15:37:54     -166.817789         4.971871
BFGS:   10 15:37:54     -167.137549         2.823631
BFGS:   11 15:37:54     -167.280071         0.996090
BFGS:   12 15:37:54     -167.299569         0.210736
BFGS:   13 15:37:54     -167.301446         0.261383
BFGS:   14 15:37:54     -167.304981         0.245036
BFGS:   15 15:37:54     -167.306226         0.131592
BFGS:   16 15:37:54     -167.306583         0.070681
BFGS:   17 15:37:54     -167.306708         0.043161
BFGS:   18 15:37:54     -167.306745         0.016545
BFGS:   19 15:37:54     -167.306753         0.004010
BFGS:   20 15:37:54     -167.306753         0.000451
BFGS:   21 15:37:54     -167.306753         0.000043
BFGS:   22 15:37:54     -167.306753         0.000002
BFGS:   23 15:37:55     -167.306753         0.000000
BFGS:   24 15:37:55     -167.306753         0.000000
BFGS:   25 15:37:55     -167.306753         0.000000
Minimization converged after 25 steps.
Maximum force component: 7.789032012639872e-09 eV/Angstrom
Maximum stress component: 1.9527646212178328e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[2.40741243e-35 5.65061106e-01 2.50000000e-01]
 [0.00000000e+00 4.34938894e-01 7.50000000e-01]
 [5.00000000e-01 6.50611055e-02 2.50000000e-01]
 [5.00000000e-01 9.34938894e-01 7.50000000e-01]
 [3.26787430e-36 8.42614315e-01 2.50000000e-01]
 [0.00000000e+00 1.57385685e-01 7.50000000e-01]
 [5.00000000e-01 3.42614315e-01 2.50000000e-01]
 [5.00000000e-01 6.57385685e-01 7.50000000e-01]]
cellpar =  Cell([[3.4695111648480537, -7.825617931302666e-36, 0.0], [6.77656212699899e-35, 10.76550831616553, 0.0], [0.0, 0.0, 4.341237755740146]])
forces =  [[ 1.71060107e-31 -2.76702155e-09  0.00000000e+00]
 [-1.71060107e-31  2.76702155e-09  1.33774717e-32]
 [-1.71060107e-31 -2.76702155e-09  0.00000000e+00]
 [ 1.71060107e-31  2.76702155e-09  2.67549433e-32]
 [ 1.71060107e-31  7.78903201e-09  1.07019773e-31]
 [-1.71060107e-31 -7.78903201e-09 -1.07019773e-31]
 [ 4.90296025e-44  7.78903201e-09  1.07019773e-31]
 [-8.55300537e-32 -7.78903201e-09 -1.07019773e-31]]
stress =  [-4.42418534e-11 -1.95276462e-10 -4.76802136e-12  0.00000000e+00
  0.00000000e+00 -1.15562118e-44]
energy per atom =  -20.913344149272834
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0