element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB2_tI6_139_a_e
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.233', '3.4789978', '0.65461215']
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.         0.        ]
 [0.         0.         0.65461215]]
spacegroup =  139
cell =  [[3.233, 0, 0], [0, 3.233, 0], [0, 0, 11.2476]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:48:10      -33.038915        1.0595
BFGS:    1 13:48:10      -33.099359        0.9141
BFGS:    2 13:48:10      -33.235184        0.4323
BFGS:    3 13:48:10      -33.275949        0.3415
BFGS:    4 13:48:10      -33.277606        0.3278
BFGS:    5 13:48:10      -33.290494        0.1577
BFGS:    6 13:48:10      -33.295471        0.1572
BFGS:    7 13:48:10      -33.296273        0.1608
BFGS:    8 13:48:10      -33.305542        0.1697
BFGS:    9 13:48:10      -33.313607        0.1837
BFGS:   10 13:48:10      -33.319410        0.1471
BFGS:   11 13:48:10      -33.321784        0.0607
BFGS:   12 13:48:10      -33.322329        0.0041
BFGS:   13 13:48:10      -33.322336        0.0002
BFGS:   14 13:48:10      -33.322336        0.0000
BFGS:   15 13:48:10      -33.322336        0.0000
BFGS:   16 13:48:10      -33.322336        0.0000
Minimization converged after 16 steps.
Maximum force component: 1.0687230892400257e-09 eV/Angstrom
Maximum stress component: 6.559272579059753e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [1.15104407e-33 5.89495851e-33 6.44955765e-01]
 [0.00000000e+00 0.00000000e+00 3.55044235e-01]
 [5.00000000e-01 5.00000000e-01 1.44955765e-01]
 [5.00000000e-01 5.00000000e-01 8.55044235e-01]]
cellpar =  Cell([[3.136396536934357, -5.746847128848309e-36, 1.2508067005743433e-32], [-5.1713085341202686e-36, 3.1363965369343565, 7.696124487099952e-18], [-1.2876958992848866e-32, 3.8062125218681274e-17, 11.608419690665803]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.20809600e-33  3.50417087e-27  1.06872309e-09]
 [ 3.02024001e-33 -3.50417087e-27 -1.06872309e-09]
 [-4.83238401e-33  3.50416966e-27  1.06872309e-09]
 [-3.62428800e-33 -3.50417011e-27 -1.06872309e-09]]
stress =  [-9.58500341e-12 -9.58500341e-12  6.55927258e-11  5.60820796e-26
 -1.69272497e-34 -1.44728757e-49]
energy per atom =  -5.553722645027238
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0