element(s):
['Al', 'Mg']
AFLOW prototype label:
A12B17_cI58_217_g_acg
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:
['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082']
model name:
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg']
representative atom coordinates = [[0.09044283 0.09044283 0.72399288]
[0. 0. 0. ]
[0.17239686 0.17239686 0.17239686]
[0.35667725 0.35667725 0.95944082]]
spacegroup = 217
cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]]
=========================================
Step Time Energy fmax
BFGS: 0 20:29:33 -140.431612 0.291930
BFGS: 1 20:29:33 -140.442437 0.281179
BFGS: 2 20:29:33 -140.542166 0.155168
BFGS: 3 20:29:33 -140.588838 0.097247
BFGS: 4 20:29:33 -140.595111 0.095471
BFGS: 5 20:29:33 -140.598079 0.093771
BFGS: 6 20:29:33 -140.608591 0.085512
BFGS: 7 20:29:33 -140.615416 0.078115
BFGS: 8 20:29:33 -140.619071 0.073347
BFGS: 9 20:29:33 -140.620408 0.072091
BFGS: 10 20:29:34 -140.621923 0.070685
BFGS: 11 20:29:34 -140.624208 0.067638
BFGS: 12 20:29:34 -140.626731 0.062865
BFGS: 13 20:29:34 -140.628719 0.058151
BFGS: 14 20:29:34 -140.630402 0.054058
BFGS: 15 20:29:34 -140.632486 0.049055
BFGS: 16 20:29:34 -140.635073 0.042464
BFGS: 17 20:29:34 -140.637214 0.036561
BFGS: 18 20:29:34 -140.638364 0.033654
BFGS: 19 20:29:34 -140.639193 0.032006
BFGS: 20 20:29:34 -140.640622 0.028746
BFGS: 21 20:29:34 -140.643142 0.029000
BFGS: 22 20:29:34 -140.646201 0.027418
BFGS: 23 20:29:34 -140.647983 0.011858
BFGS: 24 20:29:34 -140.648376 0.005543
BFGS: 25 20:29:34 -140.648416 0.004711
BFGS: 26 20:29:34 -140.648432 0.004094
BFGS: 27 20:29:35 -140.648462 0.002758
BFGS: 28 20:29:35 -140.648482 0.001458
BFGS: 29 20:29:35 -140.648489 0.000282
BFGS: 30 20:29:35 -140.648490 0.000066
BFGS: 31 20:29:35 -140.648490 0.000006
BFGS: 32 20:29:35 -140.648490 0.000000
BFGS: 33 20:29:35 -140.648490 0.000000
Minimization converged after 33 steps.
Maximum force component: 3.7843813329634205e-09 eV/Angstrom
Maximum stress component: 1.2777723952418998e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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']
basis = [[9.00356008e-02 9.00356008e-02 7.24065857e-01]
[9.09964399e-01 9.09964399e-01 7.24065857e-01]
[9.09964399e-01 9.00356008e-02 2.75934143e-01]
[9.00356008e-02 9.09964399e-01 2.75934143e-01]
[7.24065857e-01 9.00356008e-02 9.00356008e-02]
[7.24065857e-01 9.09964399e-01 9.09964399e-01]
[2.75934143e-01 9.09964399e-01 9.00356008e-02]
[2.75934143e-01 9.00356008e-02 9.09964399e-01]
[9.00356008e-02 7.24065857e-01 9.00356008e-02]
[9.09964399e-01 7.24065857e-01 9.09964399e-01]
[9.00356008e-02 2.75934143e-01 9.09964399e-01]
[9.09964399e-01 2.75934143e-01 9.00356008e-02]
[5.90035601e-01 5.90035601e-01 2.24065857e-01]
[4.09964399e-01 4.09964399e-01 2.24065857e-01]
[4.09964399e-01 5.90035601e-01 7.75934143e-01]
[5.90035601e-01 4.09964399e-01 7.75934143e-01]
[2.24065857e-01 5.90035601e-01 5.90035601e-01]
[2.24065857e-01 4.09964399e-01 4.09964399e-01]
[7.75934143e-01 4.09964399e-01 5.90035601e-01]
[7.75934143e-01 5.90035601e-01 4.09964399e-01]
[5.90035601e-01 2.24065857e-01 5.90035601e-01]
[4.09964399e-01 2.24065857e-01 4.09964399e-01]
[5.90035601e-01 7.75934143e-01 4.09964399e-01]
[4.09964399e-01 7.75934143e-01 5.90035601e-01]
[4.21917448e-17 4.21917448e-17 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[1.79610095e-01 1.79610095e-01 1.79610095e-01]
[8.20389905e-01 8.20389905e-01 1.79610095e-01]
[8.20389905e-01 1.79610095e-01 8.20389905e-01]
[1.79610095e-01 8.20389905e-01 8.20389905e-01]
[6.79610095e-01 6.79610095e-01 6.79610095e-01]
[3.20389905e-01 3.20389905e-01 6.79610095e-01]
[3.20389905e-01 6.79610095e-01 3.20389905e-01]
[6.79610095e-01 3.20389905e-01 3.20389905e-01]
[3.56869578e-01 3.56869578e-01 9.62637047e-01]
[6.43130422e-01 6.43130422e-01 9.62637047e-01]
[6.43130422e-01 3.56869578e-01 3.73629530e-02]
[3.56869578e-01 6.43130422e-01 3.73629530e-02]
[9.62637047e-01 3.56869578e-01 3.56869578e-01]
[9.62637047e-01 6.43130422e-01 6.43130422e-01]
[3.73629530e-02 6.43130422e-01 3.56869578e-01]
[3.73629530e-02 3.56869578e-01 6.43130422e-01]
[3.56869578e-01 9.62637047e-01 3.56869578e-01]
[6.43130422e-01 9.62637047e-01 6.43130422e-01]
[3.56869578e-01 3.73629530e-02 6.43130422e-01]
[6.43130422e-01 3.73629530e-02 3.56869578e-01]
[8.56869578e-01 8.56869578e-01 4.62637047e-01]
[1.43130422e-01 1.43130422e-01 4.62637047e-01]
[1.43130422e-01 8.56869578e-01 5.37362953e-01]
[8.56869578e-01 1.43130422e-01 5.37362953e-01]
[4.62637047e-01 8.56869578e-01 8.56869578e-01]
[4.62637047e-01 1.43130422e-01 1.43130422e-01]
[5.37362953e-01 1.43130422e-01 8.56869578e-01]
[5.37362953e-01 8.56869578e-01 1.43130422e-01]
[8.56869578e-01 4.62637047e-01 8.56869578e-01]
[1.43130422e-01 4.62637047e-01 1.43130422e-01]
[8.56869578e-01 5.37362953e-01 1.43130422e-01]
[1.43130422e-01 5.37362953e-01 8.56869578e-01]]
cellpar = Cell([[10.468721767238655, -1.3628813204782323e-32, 1.2341828066038126e-32], [2.246292612627084e-32, 10.468721767238655, 4.360004418668874e-19], [-1.3670055581477862e-32, 4.360004418669185e-19, 10.468721767238655]])
forces = [[-2.27311724e-09 -2.27311724e-09 -3.63136728e-09]
[ 2.27311724e-09 2.27311724e-09 -3.63136728e-09]
[ 2.27311724e-09 -2.27311724e-09 3.63136728e-09]
[-2.27311724e-09 2.27311724e-09 3.63136728e-09]
[-3.63136728e-09 -2.27311724e-09 -2.27311724e-09]
[-3.63136728e-09 2.27311724e-09 2.27311724e-09]
[ 3.63136728e-09 2.27311724e-09 -2.27311724e-09]
[ 3.63136728e-09 -2.27311724e-09 2.27311724e-09]
[-2.27311724e-09 -3.63136728e-09 -2.27311724e-09]
[ 2.27311724e-09 -3.63136728e-09 2.27311724e-09]
[-2.27311724e-09 3.63136728e-09 2.27311724e-09]
[ 2.27311724e-09 3.63136728e-09 -2.27311724e-09]
[-2.27311724e-09 -2.27311724e-09 -3.63136728e-09]
[ 2.27311724e-09 2.27311724e-09 -3.63136728e-09]
[ 2.27311724e-09 -2.27311724e-09 3.63136728e-09]
[-2.27311724e-09 2.27311724e-09 3.63136728e-09]
[-3.63136728e-09 -2.27311724e-09 -2.27311724e-09]
[-3.63136728e-09 2.27311724e-09 2.27311724e-09]
[ 3.63136728e-09 2.27311724e-09 -2.27311724e-09]
[ 3.63136728e-09 -2.27311724e-09 2.27311724e-09]
[-2.27311724e-09 -3.63136728e-09 -2.27311724e-09]
[ 2.27311724e-09 -3.63136728e-09 2.27311724e-09]
[-2.27311724e-09 3.63136728e-09 2.27311724e-09]
[ 2.27311724e-09 3.63136728e-09 -2.27311724e-09]
[ 1.07530799e-32 1.07530799e-32 1.07530799e-32]
[ 2.15061597e-32 2.15061597e-32 8.95686727e-52]
[ 2.60558739e-09 2.60558739e-09 2.60558739e-09]
[-2.60558739e-09 -2.60558739e-09 2.60558739e-09]
[-2.60558739e-09 2.60558739e-09 -2.60558739e-09]
[ 2.60558739e-09 -2.60558739e-09 -2.60558739e-09]
[ 2.60558739e-09 2.60558739e-09 2.60558739e-09]
[-2.60558739e-09 -2.60558739e-09 2.60558739e-09]
[-2.60558739e-09 2.60558739e-09 -2.60558739e-09]
[ 2.60558739e-09 -2.60558739e-09 -2.60558739e-09]
[-9.39125652e-10 -9.39125652e-10 3.78438133e-09]
[ 9.39125652e-10 9.39125652e-10 3.78438133e-09]
[ 9.39125652e-10 -9.39125652e-10 -3.78438133e-09]
[-9.39125652e-10 9.39125652e-10 -3.78438133e-09]
[ 3.78438133e-09 -9.39125652e-10 -9.39125652e-10]
[ 3.78438133e-09 9.39125652e-10 9.39125652e-10]
[-3.78438133e-09 9.39125652e-10 -9.39125652e-10]
[-3.78438133e-09 -9.39125652e-10 9.39125652e-10]
[-9.39125652e-10 3.78438133e-09 -9.39125652e-10]
[ 9.39125652e-10 3.78438133e-09 9.39125652e-10]
[-9.39125652e-10 -3.78438133e-09 9.39125652e-10]
[ 9.39125652e-10 -3.78438133e-09 -9.39125652e-10]
[-9.39125652e-10 -9.39125652e-10 3.78438133e-09]
[ 9.39125652e-10 9.39125652e-10 3.78438133e-09]
[ 9.39125652e-10 -9.39125652e-10 -3.78438133e-09]
[-9.39125652e-10 9.39125652e-10 -3.78438133e-09]
[ 3.78438133e-09 -9.39125652e-10 -9.39125652e-10]
[ 3.78438133e-09 9.39125652e-10 9.39125652e-10]
[-3.78438133e-09 9.39125652e-10 -9.39125652e-10]
[-3.78438133e-09 -9.39125652e-10 9.39125652e-10]
[-9.39125652e-10 3.78438133e-09 -9.39125652e-10]
[ 9.39125652e-10 3.78438133e-09 9.39125652e-10]
[-9.39125652e-10 -3.78438133e-09 9.39125652e-10]
[ 9.39125652e-10 -3.78438133e-09 -9.39125652e-10]]
stress = [-1.27777240e-10 -1.27777240e-10 -1.27777240e-10 1.47042713e-26
-7.49793870e-35 6.90520669e-51]
energy per atom = -2.4249739598615836
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0