element(s):
['Cu', 'Zr']
AFLOW prototype label:
AB_mP4_11_e_e
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5237', '0.74509839', '0.58022702', '106.0308', '0.63701696', '0.066857526', '0.19049523', '0.34719582']
model name:
EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cu', 'Zr']
representative atom coordinates = [[0.93314247 0.25 0.63701696]
[0.65280418 0.25 0.19049523]]
spacegroup = 11
cell = [[3.205, 0, 0], [0, 4.1157, 0], [1.5253921434322, 0, 5.3089020050059]]
=========================================
Step Time Energy fmax
BFGS: 0 13:27:15 -19.729108 1.234784
BFGS: 1 13:27:15 -19.759054 1.160369
BFGS: 2 13:27:15 -19.826522 0.916107
BFGS: 3 13:27:15 -19.870228 0.632301
BFGS: 4 13:27:15 -19.892671 0.332595
BFGS: 5 13:27:15 -19.900423 0.398910
BFGS: 6 13:27:15 -19.907341 0.420999
BFGS: 7 13:27:15 -19.922860 0.373480
BFGS: 8 13:27:15 -19.934780 0.204087
BFGS: 9 13:27:15 -19.937886 0.104153
BFGS: 10 13:27:15 -19.938741 0.052740
BFGS: 11 13:27:15 -19.938952 0.047460
BFGS: 12 13:27:15 -19.939241 0.029924
BFGS: 13 13:27:15 -19.939425 0.022406
BFGS: 14 13:27:16 -19.939499 0.022678
BFGS: 15 13:27:16 -19.939539 0.021365
BFGS: 16 13:27:16 -19.939607 0.018168
BFGS: 17 13:27:16 -19.939715 0.019096
BFGS: 18 13:27:16 -19.939829 0.020180
BFGS: 19 13:27:16 -19.939890 0.013692
BFGS: 20 13:27:16 -19.939907 0.012941
BFGS: 21 13:27:16 -19.939916 0.011588
BFGS: 22 13:27:16 -19.939934 0.008575
BFGS: 23 13:27:16 -19.939957 0.009751
BFGS: 24 13:27:16 -19.939976 0.006637
BFGS: 25 13:27:16 -19.939982 0.004014
BFGS: 26 13:27:16 -19.939983 0.003364
BFGS: 27 13:27:16 -19.939983 0.002653
BFGS: 28 13:27:16 -19.939985 0.001876
BFGS: 29 13:27:16 -19.939986 0.001416
BFGS: 30 13:27:16 -19.939986 0.000538
BFGS: 31 13:27:16 -19.939986 0.000572
BFGS: 32 13:27:16 -19.939986 0.000612
BFGS: 33 13:27:16 -19.939986 0.000614
BFGS: 34 13:27:16 -19.939986 0.000506
BFGS: 35 13:27:16 -19.939986 0.000370
BFGS: 36 13:27:16 -19.939986 0.000140
BFGS: 37 13:27:16 -19.939986 0.000020
BFGS: 38 13:27:16 -19.939986 0.000010
BFGS: 39 13:27:16 -19.939986 0.000009
BFGS: 40 13:27:16 -19.939986 0.000007
BFGS: 41 13:27:16 -19.939986 0.000006
BFGS: 42 13:27:16 -19.939986 0.000003
BFGS: 43 13:27:16 -19.939986 0.000001
BFGS: 44 13:27:16 -19.939986 0.000000
BFGS: 45 13:27:16 -19.939986 0.000000
BFGS: 46 13:27:16 -19.939986 0.000000
Minimization converged after 46 steps.
Maximum force component: 2.886065325526795e-09 eV/Angstrom
Maximum stress component: 7.206587072703393e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cu', 'Cu', 'Zr', 'Zr']
basis = [[0.92783784 0.25 0.64432432]
[0.07216216 0.75 0.35567568]
[0.65781577 0.25 0.18436845]
[0.34218423 0.75 0.81563155]]
cellpar = Cell([[3.1455984235907777, -1.2015777671213414e-19, 0.02280541632226217], [-1.477130643771044e-19, 4.425156114020046, 1.0372479524923912e-18], [1.534916432641352, 1.276883576815221e-18, 5.236653234157899]])
forces = [[-2.88606533e-09 -3.98775646e-29 -6.08310344e-10]
[ 2.88606533e-09 3.98775646e-29 6.08310344e-10]
[ 1.25295643e-09 -1.81846820e-28 -5.11751991e-10]
[-1.25295643e-09 1.81846820e-28 5.11751991e-10]]
stress = [-4.72540154e-11 -1.22211640e-11 7.20658707e-11 2.99783084e-30
6.77988042e-11 -5.41918677e-32]
energy per atom = -4.9849965643012135
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_mP4_11_e_e, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.