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 16:08:21 -66.168753 0.123173
BFGS: 1 16:08:21 -66.171551 0.121559
BFGS: 2 16:08:21 -66.187357 0.103371
BFGS: 3 16:08:21 -66.187995 0.101065
BFGS: 4 16:08:21 -66.194679 0.071831
BFGS: 5 16:08:21 -66.199672 0.055871
BFGS: 6 16:08:21 -66.203012 0.037911
BFGS: 7 16:08:21 -66.203707 0.028508
BFGS: 8 16:08:21 -66.203894 0.022623
BFGS: 9 16:08:21 -66.204107 0.020364
BFGS: 10 16:08:21 -66.204540 0.022822
BFGS: 11 16:08:21 -66.205056 0.018327
BFGS: 12 16:08:21 -66.205379 0.007731
BFGS: 13 16:08:21 -66.205449 0.004455
BFGS: 14 16:08:21 -66.205456 0.004056
BFGS: 15 16:08:21 -66.205459 0.004039
BFGS: 16 16:08:21 -66.205464 0.003995
BFGS: 17 16:08:21 -66.205471 0.003877
BFGS: 18 16:08:21 -66.205476 0.003702
BFGS: 19 16:08:22 -66.205478 0.003596
BFGS: 20 16:08:22 -66.205479 0.003544
BFGS: 21 16:08:22 -66.205480 0.003460
BFGS: 22 16:08:22 -66.205484 0.003253
BFGS: 23 16:08:22 -66.205492 0.002768
BFGS: 24 16:08:22 -66.205506 0.002993
BFGS: 25 16:08:22 -66.205524 0.002572
BFGS: 26 16:08:22 -66.205534 0.001155
BFGS: 27 16:08:22 -66.205536 0.000191
BFGS: 28 16:08:22 -66.205536 0.000023
BFGS: 29 16:08:22 -66.205536 0.000002
BFGS: 30 16:08:22 -66.205536 0.000000
BFGS: 31 16:08:22 -66.205536 0.000000
Minimization converged after 31 steps.
Maximum force component: 1.5799265049116153e-09 eV/Angstrom
Maximum stress component: 5.2494980233682546e-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 = [[2.15227663e-32 0.00000000e+00 2.49662513e-01]
[5.00000000e-01 5.00000000e-01 7.49662513e-01]
[0.00000000e+00 5.00000000e-01 4.99662513e-01]
[5.00000000e-01 1.17385206e-32 9.99662513e-01]
[5.00000000e-01 2.34770412e-32 5.00337487e-01]
[2.15788420e-32 5.00000000e-01 3.37486929e-04]
[5.00000000e-01 5.00000000e-01 2.50337487e-01]
[3.55094085e-32 3.81501920e-32 7.50337487e-01]
[0.00000000e+00 3.22809317e-32 4.18193607e-01]
[5.00000000e-01 5.00000000e-01 9.18193607e-01]
[0.00000000e+00 5.00000000e-01 6.68193607e-01]
[5.00000000e-01 2.86126440e-32 1.68193607e-01]
[5.00000000e-01 1.46731508e-33 3.31806393e-01]
[1.58344452e-33 5.00000000e-01 8.31806393e-01]
[5.00000000e-01 5.00000000e-01 8.18063925e-02]
[1.46942373e-32 2.64116714e-32 5.81806393e-01]
[1.08192096e-33 3.30145892e-32 8.12590108e-02]
[5.00000000e-01 5.00000000e-01 5.81259011e-01]
[0.00000000e+00 5.00000000e-01 3.31259011e-01]
[5.00000000e-01 3.81501920e-32 8.31259011e-01]
[5.00000000e-01 2.93463015e-32 6.68740989e-01]
[2.67776089e-32 5.00000000e-01 1.68740989e-01]
[5.00000000e-01 5.00000000e-01 4.18740989e-01]
[0.00000000e+00 8.21696442e-32 9.18740989e-01]]
cellpar = Cell([[4.200172086362394, -5.453847840925372e-38, -4.589669965263707e-39], [-1.2581453972145095e-37, 4.20017208636239, -2.149578346210184e-17], [-1.4354827747716583e-37, -1.298026761816826e-16, 25.449812871696125]])
forces = [[ 1.29427795e-32 -6.77082805e-28 1.32756314e-10]
[ 1.94141693e-32 -6.77115162e-28 1.32756314e-10]
[ 1.29427795e-32 -6.77095748e-28 1.32756314e-10]
[ 6.47138975e-33 -6.77108691e-28 1.32756314e-10]
[-6.47138975e-33 6.77108691e-28 -1.32756314e-10]
[-1.61784744e-32 6.77095748e-28 -1.32756314e-10]
[-6.47138975e-33 6.77115162e-28 -1.32756314e-10]
[-6.47138975e-33 6.77108691e-28 -1.32756314e-10]
[ 8.91148903e-48 8.05816743e-27 -1.57992650e-09]
[ 8.91148903e-48 8.05815449e-27 -1.57992650e-09]
[ 8.91148903e-48 8.05816096e-27 -1.57992650e-09]
[ 8.91148903e-48 8.05816096e-27 -1.57992650e-09]
[-8.91148903e-48 -8.05817390e-27 1.57992650e-09]
[-8.91148903e-48 -8.05817390e-27 1.57992650e-09]
[ 6.47138975e-33 -8.05815449e-27 1.57992650e-09]
[ 6.47138975e-33 -8.05816096e-27 1.57992650e-09]
[-6.47138975e-33 -7.33049677e-28 1.43720599e-10]
[-6.47138975e-33 -7.33036735e-28 1.43720599e-10]
[ 1.29427795e-32 -7.33023792e-28 1.43720599e-10]
[ 6.47138975e-33 -7.33017320e-28 1.43720599e-10]
[ 8.10648176e-49 7.33023792e-28 -1.43720599e-10]
[ 8.10648176e-49 7.32984963e-28 -1.43720599e-10]
[ 6.47138975e-33 7.33030263e-28 -1.43720599e-10]
[ 6.47138975e-33 7.33030263e-28 -1.43720599e-10]]
stress = [ 5.24949802e-11 5.24949802e-11 -1.23964584e-11 2.63939396e-26
2.86321428e-48 -5.65581706e-63]
energy per atom = -2.7585640114466514
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0