element(s):
['Al', 'H']
AFLOW prototype label:
AB3_cF64_227_c_f
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.9906', '0.92819386']
model name:
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'H']
representative atom coordinates = [[0.125 0.125 0.125 ]
[0.19680614 0. 0. ]]
spacegroup = 227
cell = [[8.9906, 0, 0], [0, 8.9906, 0], [0, 0, 8.9906]]
=========================================
Step Time Energy fmax
BFGS: 0 16:39:23 -165.556707 0.657414
BFGS: 1 16:39:23 -165.860808 0.646106
BFGS: 2 16:39:23 -167.252822 0.438031
BFGS: 3 16:39:23 -167.985619 0.299560
BFGS: 4 16:39:23 -168.068716 0.250783
BFGS: 5 16:39:23 -168.071837 0.252827
BFGS: 6 16:39:23 -168.103003 0.262766
BFGS: 7 16:39:23 -168.131751 0.264589
BFGS: 8 16:39:23 -168.161368 0.263266
BFGS: 9 16:39:23 -168.191957 0.260391
BFGS: 10 16:39:23 -168.223206 0.256568
BFGS: 11 16:39:23 -168.254832 0.252093
BFGS: 12 16:39:23 -168.286597 0.247134
BFGS: 13 16:39:23 -168.318304 0.241802
BFGS: 14 16:39:23 -168.349783 0.236172
BFGS: 15 16:39:23 -168.380893 0.230303
BFGS: 16 16:39:24 -168.411514 0.224238
BFGS: 17 16:39:24 -168.441548 0.218010
BFGS: 18 16:39:24 -168.470913 0.211645
BFGS: 19 16:39:24 -168.499544 0.205164
BFGS: 20 16:39:24 -168.527387 0.198583
BFGS: 21 16:39:24 -168.554401 0.191913
BFGS: 22 16:39:24 -168.580549 0.185165
BFGS: 23 16:39:24 -168.605805 0.178346
BFGS: 24 16:39:24 -168.630145 0.171461
BFGS: 25 16:39:24 -168.653550 0.164515
BFGS: 26 16:39:24 -168.676004 0.157510
BFGS: 27 16:39:24 -168.697494 0.150451
BFGS: 28 16:39:24 -168.718006 0.143338
BFGS: 29 16:39:24 -168.737530 0.136173
BFGS: 30 16:39:24 -168.756057 0.128957
BFGS: 31 16:39:25 -168.773577 0.121690
BFGS: 32 16:39:25 -168.790082 0.114374
BFGS: 33 16:39:25 -168.805563 0.107008
BFGS: 34 16:39:25 -168.820014 0.099594
BFGS: 35 16:39:25 -168.833426 0.092130
BFGS: 36 16:39:25 -168.845792 0.084617
BFGS: 37 16:39:25 -168.857105 0.077054
BFGS: 38 16:39:25 -168.867358 0.069443
BFGS: 39 16:39:25 -168.876542 0.061781
BFGS: 40 16:39:25 -168.884651 0.054071
BFGS: 41 16:39:25 -168.891678 0.046310
BFGS: 42 16:39:25 -168.897616 0.038499
BFGS: 43 16:39:25 -168.902457 0.030637
BFGS: 44 16:39:25 -168.906193 0.022724
BFGS: 45 16:39:25 -168.908818 0.014760
BFGS: 46 16:39:25 -168.910324 0.006742
BFGS: 47 16:39:26 -168.910718 0.000032
BFGS: 48 16:39:26 -168.910718 0.000034
BFGS: 49 16:39:26 -168.910718 0.000024
BFGS: 50 16:39:26 -168.910718 0.000002
BFGS: 51 16:39:26 -168.910718 0.000000
BFGS: 52 16:39:26 -168.910718 0.000000
BFGS: 53 16:39:26 -168.910718 0.000000
Minimization converged after 53 steps.
Maximum force component: 4.898895529688311e-10 eV/Angstrom
Maximum stress component: 8.394796158098923e-12 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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01]
[8.75000000e-01 3.75000000e-01 6.25000000e-01]
[3.75000000e-01 6.25000000e-01 8.75000000e-01]
[6.25000000e-01 8.75000000e-01 3.75000000e-01]
[3.75000000e-01 8.75000000e-01 6.25000000e-01]
[8.75000000e-01 6.25000000e-01 3.75000000e-01]
[6.25000000e-01 3.75000000e-01 8.75000000e-01]
[1.25000000e-01 6.25000000e-01 6.25000000e-01]
[8.75000000e-01 8.75000000e-01 1.25000000e-01]
[3.75000000e-01 1.25000000e-01 3.75000000e-01]
[3.75000000e-01 3.75000000e-01 1.25000000e-01]
[8.75000000e-01 1.25000000e-01 8.75000000e-01]
[6.25000000e-01 1.25000000e-01 6.25000000e-01]
[1.25000000e-01 8.75000000e-01 8.75000000e-01]
[1.25000000e-01 3.75000000e-01 3.75000000e-01]
[6.25000000e-01 6.25000000e-01 1.25000000e-01]
[1.86837746e-01 8.08939303e-33 0.00000000e+00]
[8.13162254e-01 5.00000000e-01 5.00000000e-01]
[3.13162254e-01 5.00000000e-01 1.79007909e-32]
[6.86837746e-01 7.03166137e-33 5.00000000e-01]
[0.00000000e+00 1.86837746e-01 0.00000000e+00]
[5.00000000e-01 8.13162254e-01 5.00000000e-01]
[5.19980480e-33 3.13162254e-01 5.00000000e-01]
[5.00000000e-01 6.86837746e-01 4.74692597e-33]
[5.14576527e-34 0.00000000e+00 1.86837746e-01]
[5.00000000e-01 5.00000000e-01 8.13162254e-01]
[5.00000000e-01 0.00000000e+00 3.13162254e-01]
[5.97064134e-33 5.00000000e-01 6.86837746e-01]
[7.50000000e-01 4.36837746e-01 7.50000000e-01]
[2.50000000e-01 6.31622539e-02 2.50000000e-01]
[2.50000000e-01 5.63162254e-01 7.50000000e-01]
[7.50000000e-01 9.36837746e-01 2.50000000e-01]
[9.36837746e-01 2.50000000e-01 7.50000000e-01]
[5.63162254e-01 7.50000000e-01 2.50000000e-01]
[6.31622539e-02 2.50000000e-01 2.50000000e-01]
[4.36837746e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 5.63162254e-01]
[2.50000000e-01 7.50000000e-01 9.36837746e-01]
[7.50000000e-01 7.50000000e-01 4.36837746e-01]
[2.50000000e-01 2.50000000e-01 6.31622539e-02]
[9.36837746e-01 7.50000000e-01 2.50000000e-01]
[5.63162254e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 9.36837746e-01 7.50000000e-01]
[7.50000000e-01 5.63162254e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 9.36837746e-01]
[2.50000000e-01 7.50000000e-01 5.63162254e-01]
[0.00000000e+00 6.86837746e-01 5.00000000e-01]
[5.00000000e-01 3.13162254e-01 1.62149668e-32]
[3.13162254e-01 1.61927849e-32 5.00000000e-01]
[6.86837746e-01 5.00000000e-01 2.55091816e-33]
[5.00000000e-01 0.00000000e+00 6.86837746e-01]
[0.00000000e+00 5.00000000e-01 3.13162254e-01]
[1.86837746e-01 5.00000000e-01 5.00000000e-01]
[8.13162254e-01 1.09147736e-32 0.00000000e+00]
[0.00000000e+00 8.13162254e-01 0.00000000e+00]
[5.00000000e-01 1.86837746e-01 5.00000000e-01]
[6.31622539e-02 7.50000000e-01 7.50000000e-01]
[4.36837746e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 6.31622539e-02]
[2.50000000e-01 2.50000000e-01 4.36837746e-01]
[2.50000000e-01 4.36837746e-01 2.50000000e-01]
[7.50000000e-01 6.31622539e-02 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 1.86837746e-01]
[0.00000000e+00 0.00000000e+00 8.13162254e-01]]
cellpar = Cell([[8.682440183836109, -3.4626011392188545e-34, -1.9435374223047345e-33], [-6.43841520504396e-33, 8.682440183836109, 2.2903877248163555e-18], [1.8983626085281024e-33, 2.2903877248163297e-18, 8.682440183836109]])
forces = [[-8.02645034e-32 8.91827815e-32 2.67548345e-32]
[-7.80349339e-32 -7.13462252e-32 3.56731126e-32]
[ 1.80595133e-31 2.87614470e-31 7.13462252e-32]
[ 3.56731126e-32 -5.35096689e-32 -1.82824702e-31]
[ 5.57392385e-32 1.56069868e-32 -1.00330629e-32]
[ 2.80925762e-31 -5.57392385e-32 -5.79688080e-32]
[ 1.38790704e-31 -2.56400497e-31 -7.13462252e-32]
[ 3.45583279e-32 8.47236425e-32 -2.39678725e-32]
[ 8.24940729e-32 8.02645034e-32 -2.67548345e-32]
[ 1.73906424e-31 1.07019338e-31 -1.47151590e-31]
[-7.13462252e-32 3.06565812e-32 5.12800994e-32]
[-9.81010597e-32 -3.56731126e-31 3.12139735e-32]
[-1.78365563e-32 4.68209603e-32 3.56731126e-32]
[ 3.30254988e-31 -1.71676854e-31 9.81010597e-32]
[ 7.13462252e-32 1.60529007e-31 -2.18497815e-31]
[ 4.77963970e-32 7.13462252e-32 -8.55248940e-33]
[ 4.89889553e-10 -4.68209603e-32 6.24279471e-32]
[-4.89889553e-10 -9.36419206e-32 4.45913908e-32]
[-4.89889553e-10 3.34435431e-33 -2.27416093e-31]
[ 4.89889553e-10 5.79688080e-32 4.23618212e-32]
[-9.81010597e-32 4.89889553e-10 1.29346545e-28]
[-3.34435431e-32 -4.89889553e-10 -1.29154802e-28]
[ 3.79026822e-32 -4.89889553e-10 -1.29270740e-28]
[ 2.89844040e-32 4.89889553e-10 1.29221689e-28]
[-5.12800994e-32 1.29144769e-28 4.89889553e-10]
[-8.91827815e-32 -1.29252903e-28 -4.89889553e-10]
[-4.01322517e-32 -1.29163720e-28 -4.89889553e-10]
[ 6.68870862e-32 1.29335397e-28 4.89889553e-10]
[ 8.02645034e-32 4.89889553e-10 1.29179327e-28]
[-2.22956954e-32 -4.89889553e-10 -1.29355463e-28]
[ 2.82876635e-31 -4.89889553e-10 -1.28975322e-28]
[-2.14038676e-31 4.89889553e-10 1.29408973e-28]
[ 4.89889553e-10 -3.56731126e-32 1.47151590e-31]
[-4.89889553e-10 -1.73906424e-31 -8.91827815e-32]
[-4.89889553e-10 -5.35096689e-32 -8.91827815e-32]
[ 4.89889553e-10 1.20954147e-31 -1.49381159e-31]
[-1.78365563e-32 -1.29194934e-28 -4.89889553e-10]
[ 1.95087335e-31 1.29223919e-28 4.89889553e-10]
[ 1.07019338e-31 1.29190475e-28 4.89889553e-10]
[-8.91827815e-33 -1.29194934e-28 -4.89889553e-10]
[ 4.89889553e-10 -4.45913908e-33 7.13462252e-32]
[-4.89889553e-10 -6.24279471e-32 2.67548345e-32]
[ 8.69532120e-32 4.89889553e-10 1.29334840e-28]
[-5.35096689e-32 -4.89889553e-10 -1.29355463e-28]
[ 3.56731126e-32 1.29248444e-28 4.89889553e-10]
[-5.90835928e-32 -1.29192705e-28 -4.89889553e-10]
[ 1.07019338e-31 4.89889553e-10 1.29243985e-28]
[ 3.63274872e-43 -4.89889553e-10 -1.29239526e-28]
[-4.89889553e-10 5.79688080e-32 -4.45913908e-32]
[ 4.89889553e-10 5.79688080e-32 -1.15937616e-31]
[-7.58053643e-32 1.29119129e-28 4.89889553e-10]
[-1.18167186e-31 -1.29333168e-28 -4.89889553e-10]
[ 4.89889553e-10 1.13708046e-31 1.78365563e-32]
[-4.89889553e-10 -6.68870862e-33 8.91827815e-32]
[-6.24279471e-32 -4.89889553e-10 -1.29186016e-28]
[ 5.35096689e-32 4.89889553e-10 1.29045553e-28]
[-4.89889553e-10 -3.23287583e-32 -1.21511540e-31]
[ 4.89889553e-10 -1.95370342e-44 3.56731126e-32]
[-5.35096689e-32 -1.29243985e-28 -4.89889553e-10]
[ 1.33774172e-32 1.29168179e-28 4.89889553e-10]
[-4.90505299e-32 4.89889553e-10 1.29310872e-28]
[ 3.56731126e-32 -4.89889553e-10 -1.29177098e-28]
[ 1.02560199e-31 1.29342086e-28 4.89889553e-10]
[-9.81010597e-32 -1.29226148e-28 -4.89889553e-10]]
stress = [-8.39479616e-12 -8.39479616e-12 -8.39479616e-12 3.70990200e-30
2.72511986e-35 1.96664260e-53]
energy per atom = -2.63922997041702
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0