element(s):
['Mg', 'Y']
AFLOW prototype label:
A24B5_cI58_217_2g_ac
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['11.2651', '0.31163023', '0.64373454', '0.03177236', '0.9102074', '0.28037204']
model name:
MEAM_LAMMPS_KimJeonLee_2015_MgY__MO_018428823000_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Mg', 'Mg', 'Y', 'Y']
representative atom coordinates = [[0.14373454 0.14373454 0.53177236]
[0.4102074 0.4102074 0.78037204]
[0. 0. 0. ]
[0.31163023 0.31163023 0.31163023]]
spacegroup = 217
cell = [[11.2651, 0, 0], [0, 11.2651, 0], [0, 0, 11.2651]]
=========================================
Step Time Energy fmax
BFGS: 0 21:15:10 -121.202450 0.155559
BFGS: 1 21:15:10 -121.215243 0.148922
BFGS: 2 21:15:10 -121.320194 0.082922
BFGS: 3 21:15:11 -121.324724 0.082764
BFGS: 4 21:15:11 -121.368373 0.081528
BFGS: 5 21:15:11 -121.373893 0.081704
BFGS: 6 21:15:11 -121.376013 0.081701
BFGS: 7 21:15:12 -121.377624 0.081122
BFGS: 8 21:15:12 -121.381803 0.078333
BFGS: 9 21:15:12 -121.385802 0.074051
BFGS: 10 21:15:12 -121.388367 0.069930
BFGS: 11 21:15:13 -121.389340 0.067997
BFGS: 12 21:15:13 -121.390169 0.066336
BFGS: 13 21:15:13 -121.391995 0.062274
BFGS: 14 21:15:13 -121.395823 0.052621
BFGS: 15 21:15:14 -121.401666 0.043325
BFGS: 16 21:15:14 -121.407132 0.036781
BFGS: 17 21:15:14 -121.411383 0.024434
BFGS: 18 21:15:14 -121.412340 0.020248
BFGS: 19 21:15:15 -121.412624 0.018072
BFGS: 20 21:15:15 -121.412952 0.014072
BFGS: 21 21:15:15 -121.413323 0.008120
BFGS: 22 21:15:16 -121.413600 0.005540
BFGS: 23 21:15:16 -121.413679 0.004287
BFGS: 24 21:15:16 -121.413693 0.005087
BFGS: 25 21:15:16 -121.413701 0.005106
BFGS: 26 21:15:17 -121.413718 0.004297
BFGS: 27 21:15:17 -121.413735 0.002454
BFGS: 28 21:15:17 -121.413744 0.000576
BFGS: 29 21:15:17 -121.413746 0.000144
BFGS: 30 21:15:18 -121.413746 0.000023
BFGS: 31 21:15:18 -121.413746 0.000002
BFGS: 32 21:15:18 -121.413746 0.000000
BFGS: 33 21:15:18 -121.413746 0.000000
Minimization converged after 33 steps.
Maximum force component: 6.513727064509387e-10 eV/Angstrom
Maximum stress component: 1.951160171553888e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y']
basis = [[1.41247179e-01 1.41247179e-01 5.37547472e-01]
[8.58752821e-01 8.58752821e-01 5.37547472e-01]
[8.58752821e-01 1.41247179e-01 4.62452528e-01]
[1.41247179e-01 8.58752821e-01 4.62452528e-01]
[5.37547472e-01 1.41247179e-01 1.41247179e-01]
[5.37547472e-01 8.58752821e-01 8.58752821e-01]
[4.62452528e-01 8.58752821e-01 1.41247179e-01]
[4.62452528e-01 1.41247179e-01 8.58752821e-01]
[1.41247179e-01 5.37547472e-01 1.41247179e-01]
[8.58752821e-01 5.37547472e-01 8.58752821e-01]
[1.41247179e-01 4.62452528e-01 8.58752821e-01]
[8.58752821e-01 4.62452528e-01 1.41247179e-01]
[6.41247179e-01 6.41247179e-01 3.75474720e-02]
[3.58752821e-01 3.58752821e-01 3.75474720e-02]
[3.58752821e-01 6.41247179e-01 9.62452528e-01]
[6.41247179e-01 3.58752821e-01 9.62452528e-01]
[3.75474720e-02 6.41247179e-01 6.41247179e-01]
[3.75474720e-02 3.58752821e-01 3.58752821e-01]
[9.62452528e-01 3.58752821e-01 6.41247179e-01]
[9.62452528e-01 6.41247179e-01 3.58752821e-01]
[6.41247179e-01 3.75474720e-02 6.41247179e-01]
[3.58752821e-01 3.75474720e-02 3.58752821e-01]
[6.41247179e-01 9.62452528e-01 3.58752821e-01]
[3.58752821e-01 9.62452528e-01 6.41247179e-01]
[4.08405439e-01 4.08405439e-01 7.81666449e-01]
[5.91594561e-01 5.91594561e-01 7.81666449e-01]
[5.91594561e-01 4.08405439e-01 2.18333551e-01]
[4.08405439e-01 5.91594561e-01 2.18333551e-01]
[7.81666449e-01 4.08405439e-01 4.08405439e-01]
[7.81666449e-01 5.91594561e-01 5.91594561e-01]
[2.18333551e-01 5.91594561e-01 4.08405439e-01]
[2.18333551e-01 4.08405439e-01 5.91594561e-01]
[4.08405439e-01 7.81666449e-01 4.08405439e-01]
[5.91594561e-01 7.81666449e-01 5.91594561e-01]
[4.08405439e-01 2.18333551e-01 5.91594561e-01]
[5.91594561e-01 2.18333551e-01 4.08405439e-01]
[9.08405439e-01 9.08405439e-01 2.81666449e-01]
[9.15945613e-02 9.15945613e-02 2.81666449e-01]
[9.15945613e-02 9.08405439e-01 7.18333551e-01]
[9.08405439e-01 9.15945613e-02 7.18333551e-01]
[2.81666449e-01 9.08405439e-01 9.08405439e-01]
[2.81666449e-01 9.15945613e-02 9.15945613e-02]
[7.18333551e-01 9.15945613e-02 9.08405439e-01]
[7.18333551e-01 9.08405439e-01 9.15945613e-02]
[9.08405439e-01 2.81666449e-01 9.08405439e-01]
[9.15945613e-02 2.81666449e-01 9.15945613e-02]
[9.08405439e-01 7.18333551e-01 9.15945613e-02]
[9.15945613e-02 7.18333551e-01 9.08405439e-01]
[1.57686735e-16 1.57686735e-16 2.36530103e-16]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[3.12724841e-01 3.12724841e-01 3.12724841e-01]
[6.87275159e-01 6.87275159e-01 3.12724841e-01]
[6.87275159e-01 3.12724841e-01 6.87275159e-01]
[3.12724841e-01 6.87275159e-01 6.87275159e-01]
[8.12724841e-01 8.12724841e-01 8.12724841e-01]
[1.87275159e-01 1.87275159e-01 8.12724841e-01]
[1.87275159e-01 8.12724841e-01 1.87275159e-01]
[8.12724841e-01 1.87275159e-01 1.87275159e-01]]
cellpar = Cell([[11.200324497229957, 1.3437595189898936e-32, -1.5119565076279571e-34], [3.481776310766548e-33, 11.200324497229957, 2.6943476701245367e-18], [1.0576612572754053e-34, 2.6943476701249558e-18, 11.200324497229957]])
forces = [[ 1.59415511e-10 1.59415511e-10 3.65291951e-10]
[-1.59415511e-10 -1.59415511e-10 3.65291951e-10]
[-1.59415511e-10 1.59415511e-10 -3.65291951e-10]
[ 1.59415511e-10 -1.59415511e-10 -3.65291951e-10]
[ 3.65291951e-10 1.59415511e-10 1.59415511e-10]
[ 3.65291951e-10 -1.59415511e-10 -1.59415511e-10]
[-3.65291951e-10 -1.59415511e-10 1.59415511e-10]
[-3.65291951e-10 1.59415511e-10 -1.59415511e-10]
[ 1.59415511e-10 3.65291951e-10 1.59415511e-10]
[-1.59415511e-10 3.65291951e-10 -1.59415511e-10]
[ 1.59415511e-10 -3.65291951e-10 -1.59415511e-10]
[-1.59415511e-10 -3.65291951e-10 1.59415511e-10]
[ 1.59415511e-10 1.59415511e-10 3.65291951e-10]
[-1.59415511e-10 -1.59415511e-10 3.65291951e-10]
[-1.59415511e-10 1.59415511e-10 -3.65291951e-10]
[ 1.59415511e-10 -1.59415511e-10 -3.65291951e-10]
[ 3.65291951e-10 1.59415511e-10 1.59415511e-10]
[ 3.65291951e-10 -1.59415511e-10 -1.59415511e-10]
[-3.65291951e-10 -1.59415511e-10 1.59415511e-10]
[-3.65291951e-10 1.59415511e-10 -1.59415511e-10]
[ 1.59415511e-10 3.65291951e-10 1.59415511e-10]
[-1.59415511e-10 3.65291951e-10 -1.59415511e-10]
[ 1.59415511e-10 -3.65291951e-10 -1.59415511e-10]
[-1.59415511e-10 -3.65291951e-10 1.59415511e-10]
[-1.51780715e-10 -1.51780715e-10 -6.51372706e-10]
[ 1.51780715e-10 1.51780715e-10 -6.51372706e-10]
[ 1.51780715e-10 -1.51780715e-10 6.51372706e-10]
[-1.51780715e-10 1.51780715e-10 6.51372706e-10]
[-6.51372706e-10 -1.51780715e-10 -1.51780715e-10]
[-6.51372706e-10 1.51780715e-10 1.51780715e-10]
[ 6.51372706e-10 1.51780715e-10 -1.51780715e-10]
[ 6.51372706e-10 -1.51780715e-10 1.51780715e-10]
[-1.51780715e-10 -6.51372706e-10 -1.51780715e-10]
[ 1.51780715e-10 -6.51372706e-10 1.51780715e-10]
[-1.51780715e-10 6.51372706e-10 1.51780715e-10]
[ 1.51780715e-10 6.51372706e-10 -1.51780715e-10]
[-1.51780715e-10 -1.51780715e-10 -6.51372706e-10]
[ 1.51780715e-10 1.51780715e-10 -6.51372706e-10]
[ 1.51780715e-10 -1.51780715e-10 6.51372706e-10]
[-1.51780715e-10 1.51780715e-10 6.51372706e-10]
[-6.51372706e-10 -1.51780715e-10 -1.51780715e-10]
[-6.51372706e-10 1.51780715e-10 1.51780715e-10]
[ 6.51372706e-10 1.51780715e-10 -1.51780715e-10]
[ 6.51372706e-10 -1.51780715e-10 1.51780715e-10]
[-1.51780715e-10 -6.51372706e-10 -1.51780715e-10]
[ 1.51780715e-10 -6.51372706e-10 1.51780715e-10]
[-1.51780715e-10 6.51372706e-10 1.51780715e-10]
[ 1.51780715e-10 6.51372706e-10 -1.51780715e-10]
[ 4.60182194e-32 4.60182194e-32 4.60182194e-32]
[ 4.60182194e-32 4.60182194e-32 4.60182194e-32]
[ 1.01196708e-10 1.01196708e-10 1.01196708e-10]
[-1.01196708e-10 -1.01196708e-10 1.01196708e-10]
[-1.01196708e-10 1.01196708e-10 -1.01196708e-10]
[ 1.01196708e-10 -1.01196708e-10 -1.01196708e-10]
[ 1.01196708e-10 1.01196708e-10 1.01196708e-10]
[-1.01196708e-10 -1.01196708e-10 1.01196708e-10]
[-1.01196708e-10 1.01196708e-10 -1.01196708e-10]
[ 1.01196708e-10 -1.01196708e-10 -1.01196708e-10]]
stress = [ 1.95116017e-11 1.95116017e-11 1.95116017e-11 -3.65083203e-29
-1.63760064e-35 2.28363511e-53]
energy per atom = -2.093340453377346
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0