element(s):
['Al', 'Mg']
AFLOW prototype label:
A2B_tI24_141_2e_e
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1791', '6.0469718', '0.12467986', '0.29233007', '0.95680761']
model name:
MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Mg']
representative atom coordinates = [[0. 0. 0.24967986]
[0. 0. 0.41733007]
[0. 0. 0.08180761]]
spacegroup = 141
cell = [[4.1791, 0, 0], [0, 4.1791, 0], [0, 0, 25.2709]]
=========================================
Step Time Energy fmax
BFGS: 0 15:51:22 -66.168753 0.1232
BFGS: 1 15:51:23 -66.171551 0.1216
BFGS: 2 15:51:23 -66.187357 0.1034
BFGS: 3 15:51:23 -66.187995 0.1011
BFGS: 4 15:51:23 -66.194679 0.0718
BFGS: 5 15:51:23 -66.199672 0.0559
BFGS: 6 15:51:23 -66.203012 0.0379
BFGS: 7 15:51:24 -66.203707 0.0285
BFGS: 8 15:51:24 -66.203894 0.0226
BFGS: 9 15:51:24 -66.204107 0.0204
BFGS: 10 15:51:24 -66.204540 0.0228
BFGS: 11 15:51:24 -66.205056 0.0183
BFGS: 12 15:51:24 -66.205379 0.0077
BFGS: 13 15:51:24 -66.205449 0.0045
BFGS: 14 15:51:25 -66.205456 0.0041
BFGS: 15 15:51:25 -66.205459 0.0040
BFGS: 16 15:51:25 -66.205464 0.0040
BFGS: 17 15:51:25 -66.205471 0.0039
BFGS: 18 15:51:25 -66.205476 0.0037
BFGS: 19 15:51:25 -66.205478 0.0036
BFGS: 20 15:51:26 -66.205479 0.0035
BFGS: 21 15:51:26 -66.205480 0.0035
BFGS: 22 15:51:26 -66.205484 0.0033
BFGS: 23 15:51:26 -66.205492 0.0028
BFGS: 24 15:51:26 -66.205506 0.0030
BFGS: 25 15:51:26 -66.205524 0.0026
BFGS: 26 15:51:26 -66.205534 0.0012
BFGS: 27 15:51:26 -66.205536 0.0002
BFGS: 28 15:51:26 -66.205536 0.0000
BFGS: 29 15:51:26 -66.205536 0.0000
BFGS: 30 15:51:26 -66.205536 0.0000
BFGS: 31 15:51:26 -66.205536 0.0000
Minimization converged after 31 steps.
Maximum force component: 1.5799267490197345e-09 eV/Angstrom
Maximum stress component: 5.2495104245309475e-11 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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg']
basis = [[5.10507455e-32 0.00000000e+00 2.49662513e-01]
[5.00000000e-01 5.00000000e-01 7.49662513e-01]
[1.46842897e-33 5.00000000e-01 4.99662513e-01]
[5.00000000e-01 0.00000000e+00 9.99662513e-01]
[5.00000000e-01 1.32058357e-32 5.00337487e-01]
[0.00000000e+00 5.00000000e-01 3.37486929e-04]
[5.00000000e-01 5.00000000e-01 2.50337487e-01]
[1.54361894e-32 1.10048631e-32 7.50337487e-01]
[0.00000000e+00 7.33657538e-34 4.18193607e-01]
[5.00000000e-01 5.00000000e-01 9.18193607e-01]
[1.11498012e-32 5.00000000e-01 6.68193607e-01]
[5.00000000e-01 0.00000000e+00 1.68193607e-01]
[5.00000000e-01 1.10048631e-32 3.31806393e-01]
[1.60346224e-32 5.00000000e-01 8.31806393e-01]
[5.00000000e-01 5.00000000e-01 8.18063925e-02]
[7.71881294e-34 9.53754799e-33 5.81806393e-01]
[1.68700984e-32 8.16194011e-33 8.12590108e-02]
[5.00000000e-01 5.00000000e-01 5.81259011e-01]
[1.50812326e-32 5.00000000e-01 3.31259011e-01]
[5.00000000e-01 1.46731508e-33 8.31259011e-01]
[5.00000000e-01 2.20097261e-32 6.68740989e-01]
[0.00000000e+00 5.00000000e-01 1.68740989e-01]
[5.00000000e-01 5.00000000e-01 4.18740989e-01]
[0.00000000e+00 7.33657538e-33 9.18740989e-01]]
cellpar = Cell([[4.200172086362392, -1.2747138543834406e-37, 6.776234859964867e-39], [3.4599636706204224e-38, 4.200172086362392, 4.943237472378989e-18], [2.119361194407439e-37, 2.987208447473187e-17, 25.449812871696135]])
forces = [[-6.47138975e-32 1.55951343e-28 1.32765023e-10]
[-7.76566770e-32 1.55860744e-28 1.32765023e-10]
[-6.47138975e-32 1.55977229e-28 1.32765023e-10]
[-3.88283385e-32 1.55938400e-28 1.32765023e-10]
[ 2.58855590e-32 -1.55938400e-28 -1.32765023e-10]
[ 1.03542236e-31 -1.55757201e-28 -1.32765023e-10]
[-3.88283385e-32 -1.55614831e-28 -1.32765023e-10]
[ 3.88283385e-32 -1.56054885e-28 -1.32765023e-10]
[-2.58855590e-32 -1.85447472e-27 -1.57992675e-09]
[-1.03542236e-31 -1.85457827e-27 -1.57992675e-09]
[ 1.29427795e-32 -1.85443590e-27 -1.57992675e-09]
[ 1.29427795e-32 -1.85435824e-27 -1.57992675e-09]
[-1.03542236e-31 1.85452650e-27 1.57992675e-09]
[-2.58855590e-32 1.85450061e-27 1.57992675e-09]
[-1.16485016e-31 1.85426764e-27 1.57992675e-09]
[-1.94141693e-31 1.85435824e-27 1.57992675e-09]
[-1.16485016e-31 1.68882379e-28 1.43732125e-10]
[ 5.17711180e-32 1.68500567e-28 1.43732125e-10]
[-1.68256134e-31 1.68591167e-28 1.43732125e-10]
[-1.16485016e-31 1.68837079e-28 1.43732125e-10]
[ 7.76566770e-32 -1.68552338e-28 -1.43732125e-10]
[ 2.32970031e-31 -1.68617052e-28 -1.43732125e-10]
[ 7.76566770e-32 -1.68862965e-28 -1.43732125e-10]
[ 8.41280668e-32 -1.68862965e-28 -1.43732125e-10]]
stress = [ 5.24951042e-11 5.24951042e-11 -1.23962171e-11 -3.52283965e-26
-4.22720558e-48 -1.23051722e-62]
energy per atom = -2.758564011446651
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0