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_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_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 16:17:02      -40.005104        0.3722
BFGS:    1 16:17:02      -40.009522        0.3507
BFGS:    2 16:17:02      -40.039368        0.1584
BFGS:    3 16:17:02      -40.049860        0.1263
BFGS:    4 16:17:02      -40.051325        0.1197
BFGS:    5 16:17:02      -40.059616        0.1277
BFGS:    6 16:17:02      -40.062239        0.1475
BFGS:    7 16:17:02      -40.063701        0.1642
BFGS:    8 16:17:02      -40.064668        0.1732
BFGS:    9 16:17:02      -40.068713        0.2055
BFGS:   10 16:17:02      -40.074606        0.2407
BFGS:   11 16:17:02      -40.080778        0.2629
BFGS:   12 16:17:02      -40.087198        0.2709
BFGS:   13 16:17:02      -40.093725        0.2766
BFGS:   14 16:17:02      -40.100272        0.3171
BFGS:   15 16:17:02      -40.106906        0.3452
BFGS:   16 16:17:02      -40.113951        0.3490
BFGS:   17 16:17:02      -40.118993        0.3082
BFGS:   18 16:17:02      -40.122395        0.2488
BFGS:   19 16:17:02      -40.125405        0.1891
BFGS:   20 16:17:02      -40.130711        0.1543
BFGS:   21 16:17:02      -40.135751        0.1568
BFGS:   22 16:17:02      -40.138470        0.1092
BFGS:   23 16:17:02      -40.139071        0.0718
BFGS:   24 16:17:02      -40.139318        0.0532
BFGS:   25 16:17:02      -40.139772        0.0307
BFGS:   26 16:17:02      -40.140127        0.0176
BFGS:   27 16:17:02      -40.140265        0.0083
BFGS:   28 16:17:02      -40.140280        0.0018
BFGS:   29 16:17:02      -40.140281        0.0001
BFGS:   30 16:17:02      -40.140281        0.0000
BFGS:   31 16:17:02      -40.140281        0.0000
BFGS:   32 16:17:02      -40.140281        0.0000
BFGS:   33 16:17:02      -40.140281        0.0000
Minimization converged after 33 steps.
Maximum force component: 3.42860870104116e-09 eV/Angstrom
Maximum stress component: 1.8472737212877207e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 5.75295128e-01 2.50000000e-01]
 [0.00000000e+00 4.24704872e-01 7.50000000e-01]
 [5.00000000e-01 7.52951282e-02 2.50000000e-01]
 [5.00000000e-01 9.24704872e-01 7.50000000e-01]
 [4.38606401e-36 8.52589262e-01 2.50000000e-01]
 [0.00000000e+00 1.47410738e-01 7.50000000e-01]
 [5.00000000e-01 3.52589262e-01 2.50000000e-01]
 [5.00000000e-01 6.47410738e-01 7.50000000e-01]]
cellpar =  Cell([[3.4286410735524835, 1.3220925368867437e-36, 0.0], [8.24681856276556e-36, 10.563853689558842, 0.0], [0.0, 0.0, 4.115280512897065]])
forces =  [[ 5.28265801e-33 -3.42860870e-09  0.00000000e+00]
 [ 2.11306320e-32  3.42860870e-09  0.00000000e+00]
 [ 1.58479740e-32 -3.42860870e-09  0.00000000e+00]
 [ 1.05653160e-32  3.42860870e-09  0.00000000e+00]
 [-1.05653160e-32  1.22381073e-09  0.00000000e+00]
 [ 1.05653160e-32 -1.22381073e-09  0.00000000e+00]
 [ 9.55384784e-46  1.22381073e-09  0.00000000e+00]
 [ 2.11306320e-32 -1.22381073e-09  0.00000000e+00]]
stress =  [ 4.47669861e-12 -1.43864080e-11  1.84727372e-11  0.00000000e+00
  0.00000000e+00 -1.10109510e-46]
energy per atom =  -5.017535068609358
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0