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_MendelevSordeletKramer_2007_CuZr__MO_120596890176_005
==== 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 15:38:00 -39.107281 1.525129
BFGS: 1 15:38:00 -39.161226 1.422215
BFGS: 2 15:38:00 -39.260994 1.173921
BFGS: 3 15:38:00 -39.332187 0.911078
BFGS: 4 15:38:00 -39.378549 0.640431
BFGS: 5 15:38:00 -39.404355 0.370098
BFGS: 6 15:38:00 -39.415632 0.271318
BFGS: 7 15:38:00 -39.422142 0.297338
BFGS: 8 15:38:00 -39.436746 0.304918
BFGS: 9 15:38:00 -39.442854 0.257359
BFGS: 10 15:38:00 -39.445406 0.202584
BFGS: 11 15:38:00 -39.447141 0.158624
BFGS: 12 15:38:00 -39.450720 0.146890
BFGS: 13 15:38:00 -39.455655 0.194799
BFGS: 14 15:38:00 -39.460387 0.220785
BFGS: 15 15:38:00 -39.462960 0.209737
BFGS: 16 15:38:00 -39.465154 0.181866
BFGS: 17 15:38:00 -39.469120 0.167718
BFGS: 18 15:38:00 -39.474821 0.222373
BFGS: 19 15:38:00 -39.482699 0.197846
BFGS: 20 15:38:00 -39.489223 0.110223
BFGS: 21 15:38:00 -39.493511 0.114422
BFGS: 22 15:38:00 -39.497402 0.133214
BFGS: 23 15:38:00 -39.502669 0.152170
BFGS: 24 15:38:00 -39.509774 0.165246
BFGS: 25 15:38:00 -39.518488 0.178856
BFGS: 26 15:38:00 -39.527795 0.196539
BFGS: 27 15:38:00 -39.535881 0.214476
BFGS: 28 15:38:00 -39.541506 0.224456
BFGS: 29 15:38:00 -39.545797 0.213315
BFGS: 30 15:38:00 -39.553554 0.156588
BFGS: 31 15:38:00 -39.561326 0.078224
BFGS: 32 15:38:00 -39.564054 0.036086
BFGS: 33 15:38:00 -39.564537 0.006800
BFGS: 34 15:38:00 -39.564558 0.001141
BFGS: 35 15:38:00 -39.564559 0.000056
BFGS: 36 15:38:00 -39.564559 0.000003
BFGS: 37 15:38:00 -39.564559 0.000000
BFGS: 38 15:38:00 -39.564559 0.000000
BFGS: 39 15:38:00 -39.564559 0.000000
BFGS: 40 15:38:00 -39.564559 0.000000
Minimization converged after 40 steps.
Maximum force component: 1.4958934091424683e-10 eV/Angstrom
Maximum stress component: 8.67634067372235e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[0.00000000e+00 5.77254802e-01 2.50000000e-01]
[0.00000000e+00 4.22745198e-01 7.50000000e-01]
[5.00000000e-01 7.72548018e-02 2.50000000e-01]
[5.00000000e-01 9.22745198e-01 7.50000000e-01]
[3.18622716e-37 8.55050699e-01 2.50000000e-01]
[0.00000000e+00 1.44949301e-01 7.50000000e-01]
[5.00000000e-01 3.55050699e-01 2.50000000e-01]
[5.00000000e-01 6.44949301e-01 7.50000000e-01]]
cellpar = Cell([[3.4463327783603233, 1.0892559870072312e-36, 0.0], [-4.057947063709839e-36, 9.776361089771152, 0.0], [0.0, 0.0, 4.297586234289121]])
forces = [[-5.30991640e-33 -1.19366092e-10 1.05943680e-31]
[ 5.64178617e-33 1.19366092e-10 -1.05943680e-31]
[-5.30991640e-33 -1.19366092e-10 0.00000000e+00]
[ 5.30991640e-33 1.19366092e-10 0.00000000e+00]
[-1.59297492e-32 1.49589341e-10 -1.05943680e-31]
[ 2.65495820e-33 -1.49589341e-10 1.05943680e-31]
[-1.26110514e-32 1.49589341e-10 1.05943680e-31]
[ 5.30991640e-33 -1.49589341e-10 -1.05943680e-31]]
stress = [-7.90598194e-11 -8.67634067e-11 -8.43068545e-11 0.00000000e+00
0.00000000e+00 2.28647276e-35]
energy per atom = -4.945569851289358
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0