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 12:01:31     -146.198249        45.267608
BFGS:    1 12:01:31     -151.587830        37.403790
BFGS:    2 12:01:31     -155.250529        31.802876
BFGS:    3 12:01:31     -158.355613        25.991498
BFGS:    4 12:01:31     -160.999061        21.189153
BFGS:    5 12:01:31     -162.884341        17.085445
BFGS:    6 12:01:31     -164.379382        13.429255
BFGS:    7 12:01:31     -165.484914        10.230108
BFGS:    8 12:01:31     -166.282559         7.432960
BFGS:    9 12:01:31     -166.817789         4.971871
BFGS:   10 12:01:31     -167.137549         2.823631
BFGS:   11 12:01:31     -167.280071         0.996090
BFGS:   12 12:01:31     -167.299569         0.210736
BFGS:   13 12:01:31     -167.301446         0.261383
BFGS:   14 12:01:31     -167.304981         0.245036
BFGS:   15 12:01:31     -167.306226         0.131592
BFGS:   16 12:01:31     -167.306583         0.070681
BFGS:   17 12:01:31     -167.306708         0.043161
BFGS:   18 12:01:31     -167.306745         0.016545
BFGS:   19 12:01:32     -167.306753         0.004010
BFGS:   20 12:01:32     -167.306753         0.000451
BFGS:   21 12:01:32     -167.306753         0.000043
BFGS:   22 12:01:32     -167.306753         0.000002
BFGS:   23 12:01:32     -167.306753         0.000000
BFGS:   24 12:01:32     -167.306753         0.000000
BFGS:   25 12:01:32     -167.306753         0.000000
Minimization converged after 25 steps.
Maximum force component: 7.78909119951039e-09 eV/Angstrom
Maximum stress component: 1.9527400200475555e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[1.20370610e-34 5.65061106e-01 2.50000000e-01]
 [1.26953480e-35 4.34938894e-01 7.50000000e-01]
 [5.00000000e-01 6.50611055e-02 2.50000000e-01]
 [5.00000000e-01 9.34938894e-01 7.50000000e-01]
 [0.00000000e+00 8.42614315e-01 2.50000000e-01]
 [1.62218185e-36 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, 3.4219599700846506e-36, 0.0], [7.411886000930912e-35, 10.765508316165532, 0.0], [0.0, 0.0, 4.341237755740146]])
forces =  [[-2.13825134e-31 -2.76705788e-09  0.00000000e+00]
 [-3.42120215e-31  2.76705788e-09  0.00000000e+00]
 [-2.13825134e-31 -2.76705788e-09 -8.56158186e-31]
 [-2.56590161e-31  2.76705788e-09  8.56158186e-31]
 [ 8.55300537e-32  7.78909120e-09  1.71231637e-30]
 [-1.71060107e-31 -7.78909120e-09 -8.56158186e-31]
 [ 1.71060107e-31  7.78909120e-09  8.56158186e-31]
 [-1.71060107e-31 -7.78909120e-09 -8.56158186e-31]]
stress =  [-4.42398862e-11 -1.95274002e-10 -4.76649841e-12  0.00000000e+00
  0.00000000e+00  5.28004486e-33]
energy per atom =  -20.91334414927284
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0