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_BorovikovMendelevKing_2016_CuZr__MO_097471813275_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 14:38:00 -39.485475 1.169955
BFGS: 1 14:38:00 -39.516571 1.134224
BFGS: 2 14:38:00 -39.593371 1.019879
BFGS: 3 14:38:00 -39.650671 0.894563
BFGS: 4 14:38:00 -39.692008 0.760978
BFGS: 5 14:38:00 -39.721034 0.622559
BFGS: 6 14:38:00 -39.741645 0.483135
BFGS: 7 14:38:00 -39.757856 0.346537
BFGS: 8 14:38:00 -39.773125 0.401565
BFGS: 9 14:38:00 -39.789510 0.441309
BFGS: 10 14:38:00 -39.807640 0.461731
BFGS: 11 14:38:00 -39.826942 0.455550
BFGS: 12 14:38:00 -39.845083 0.402045
BFGS: 13 14:38:00 -39.853298 0.324473
BFGS: 14 14:38:00 -39.859408 0.239671
BFGS: 15 14:38:00 -39.866401 0.141246
BFGS: 16 14:38:00 -39.872758 0.110078
BFGS: 17 14:38:00 -39.877735 0.083952
BFGS: 18 14:38:00 -39.879457 0.040800
BFGS: 19 14:38:00 -39.879758 0.013925
BFGS: 20 14:38:00 -39.879789 0.011221
BFGS: 21 14:38:00 -39.879811 0.009442
BFGS: 22 14:38:00 -39.879863 0.010350
BFGS: 23 14:38:00 -39.879922 0.009595
BFGS: 24 14:38:00 -39.879963 0.005389
BFGS: 25 14:38:00 -39.879972 0.001226
BFGS: 26 14:38:00 -39.879972 0.000538
BFGS: 27 14:38:00 -39.879972 0.000436
BFGS: 28 14:38:00 -39.879972 0.000408
BFGS: 29 14:38:00 -39.879972 0.000290
BFGS: 30 14:38:00 -39.879972 0.000193
BFGS: 31 14:38:00 -39.879972 0.000143
BFGS: 32 14:38:00 -39.879973 0.000052
BFGS: 33 14:38:00 -39.879973 0.000015
BFGS: 34 14:38:00 -39.879973 0.000002
BFGS: 35 14:38:00 -39.879973 0.000000
BFGS: 36 14:38:00 -39.879973 0.000000
Minimization converged after 36 steps.
Maximum force component: 2.2482795822344214e-09 eV/Angstrom
Maximum stress component: 7.432464394312187e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[0.00000000e+00 5.72162161e-01 2.50000000e-01]
[3.69673745e-40 4.27837839e-01 7.50000000e-01]
[5.00000000e-01 7.21621612e-02 2.50000000e-01]
[5.00000000e-01 9.27837839e-01 7.50000000e-01]
[1.76324153e-37 8.42184227e-01 2.50000000e-01]
[0.00000000e+00 1.57815773e-01 7.50000000e-01]
[5.00000000e-01 3.42184227e-01 2.50000000e-01]
[5.00000000e-01 6.57815773e-01 7.50000000e-01]]
cellpar = Cell([[3.1456810914935525, 1.9529741752559745e-37, 0.0], [2.5414742363681488e-37, 10.450775695693642, 0.0], [0.0, 0.0, 4.425156114210192]])
forces = [[ 1.93867565e-32 -9.81898014e-10 0.00000000e+00]
[-1.93867565e-32 9.81898014e-10 0.00000000e+00]
[ 1.93867565e-32 -9.81898014e-10 0.00000000e+00]
[-1.93867565e-32 9.81898014e-10 0.00000000e+00]
[-5.46748376e-47 -2.24827958e-09 0.00000000e+00]
[ 5.46748376e-47 2.24827958e-09 6.81803254e-33]
[-5.46748376e-47 -2.24827958e-09 -3.40901627e-33]
[ 5.46748376e-47 2.24827958e-09 6.81803254e-33]]
stress = [-5.78113053e-11 7.43246439e-11 2.03532536e-11 0.00000000e+00
0.00000000e+00 -3.74936086e-34]
energy per atom = -4.984996564301193
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0