element(s):
['Al', 'H']
AFLOW prototype label:
AB3_hR8_167_b_e
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3860903', '2.6843808', '0.89089607']
model name:
MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'H']
representative atom coordinates = [[0. 0. 0. ]
[0.64089607 0. 0.25 ]]
spacegroup = 167
cell = [[4.3861, 0, 0], [-2.19305, 3.7984740235389, 0], [0, 0, 11.7739]]
=========================================
Step Time Energy fmax
BFGS: 0 09:09:40 -59.111185 1.7320
BFGS: 1 09:09:41 -59.837469 1.4921
BFGS: 2 09:09:41 -61.114313 1.3480
BFGS: 3 09:09:41 -62.246116 1.0676
BFGS: 4 09:09:41 -62.928789 0.3891
BFGS: 5 09:09:41 -63.040651 0.2596
BFGS: 6 09:09:41 -63.043089 0.2511
BFGS: 7 09:09:41 -63.045502 0.2436
BFGS: 8 09:09:41 -63.052493 0.2271
BFGS: 9 09:09:41 -63.063159 0.2087
BFGS: 10 09:09:41 -63.072944 0.1910
BFGS: 11 09:09:41 -63.082278 0.1741
BFGS: 12 09:09:41 -63.091529 0.1580
BFGS: 13 09:09:41 -63.100983 0.1426
BFGS: 14 09:09:41 -63.110841 0.1280
BFGS: 15 09:09:41 -63.121228 0.1214
BFGS: 16 09:09:42 -63.132212 0.1258
BFGS: 17 09:09:42 -63.143696 0.1183
BFGS: 18 09:09:42 -63.153813 0.0900
BFGS: 19 09:09:42 -63.161270 0.0718
BFGS: 20 09:09:42 -63.166277 0.0621
BFGS: 21 09:09:42 -63.168957 0.0514
BFGS: 22 09:09:42 -63.169602 0.0499
BFGS: 23 09:09:42 -63.169725 0.0506
BFGS: 24 09:09:42 -63.171204 0.0577
BFGS: 25 09:09:42 -63.172528 0.0628
BFGS: 26 09:09:42 -63.174206 0.0646
BFGS: 27 09:09:43 -63.176568 0.0625
BFGS: 28 09:09:43 -63.179664 0.0564
BFGS: 29 09:09:43 -63.183383 0.0453
BFGS: 30 09:09:43 -63.186578 0.0359
BFGS: 31 09:09:43 -63.188756 0.0217
BFGS: 32 09:09:43 -63.189514 0.0053
BFGS: 33 09:09:43 -63.189567 0.0021
BFGS: 34 09:09:43 -63.189582 0.0002
BFGS: 35 09:09:43 -63.189583 0.0000
BFGS: 36 09:09:43 -63.189583 0.0000
BFGS: 37 09:09:43 -63.189583 0.0000
Minimization converged after 37 steps.
Maximum force component: 4.576511792043763e-09 eV/Angstrom
Maximum stress component: 7.739621156569924e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
basis = [[4.45087918e-33 0.00000000e+00 0.00000000e+00]
[1.39821092e-17 5.84562652e-17 5.00000000e-01]
[6.66666667e-01 3.33333333e-01 3.33333333e-01]
[6.66666667e-01 3.33333333e-01 8.33333333e-01]
[3.33333333e-01 6.66666667e-01 6.66666667e-01]
[3.33333333e-01 6.66666667e-01 1.66666667e-01]
[5.96223796e-01 2.92281326e-17 2.50000000e-01]
[2.03146110e-16 5.96223796e-01 2.50000000e-01]
[4.03776204e-01 4.03776204e-01 2.50000000e-01]
[2.62890462e-01 3.33333333e-01 5.83333333e-01]
[6.66666667e-01 9.29557129e-01 5.83333333e-01]
[7.04428711e-02 7.37109538e-01 5.83333333e-01]
[9.29557129e-01 6.66666667e-01 9.16666667e-01]
[3.33333333e-01 2.62890462e-01 9.16666667e-01]
[7.37109538e-01 7.04428711e-02 9.16666667e-01]
[4.03776204e-01 8.76843978e-17 7.50000000e-01]
[1.00000000e+00 4.03776204e-01 7.50000000e-01]
[5.96223796e-01 5.96223796e-01 7.50000000e-01]
[7.04428711e-02 3.33333333e-01 8.33333333e-02]
[6.66666667e-01 7.37109538e-01 8.33333333e-02]
[2.62890462e-01 9.29557129e-01 8.33333333e-02]
[7.37109538e-01 6.66666667e-01 4.16666667e-01]
[3.33333333e-01 7.04428711e-02 4.16666667e-01]
[9.29557129e-01 2.62890462e-01 4.16666667e-01]]
cellpar = Cell([[4.3721162938624145, -3.482222782014647e-18, 1.1578107645360698e-16], [-2.1860581469312073, 3.7863637787847195, 2.3114652686753186e-16], [3.114090777008765e-16, 4.546846737139283e-16, 11.20176416738018]])
forces = [[-5.11788431e-48 -7.47256174e-48 -1.84096538e-31]
[ 1.19417301e-47 1.74359774e-47 4.29558589e-31]
[ 1.40741819e-47 2.05495448e-47 5.06265479e-31]
[-1.49695817e-33 -4.66915881e-48 -1.15060336e-31]
[-5.11788431e-48 -7.47256174e-48 -1.84096538e-31]
[ 1.19417301e-47 1.74359774e-47 4.29558589e-31]
[ 4.57651179e-09 -3.64505743e-27 1.21193464e-25]
[-2.28825590e-09 3.96337547e-09 2.41951895e-25]
[-2.28825590e-09 -3.96337547e-09 -3.63146302e-25]
[ 4.57651179e-09 -3.64530634e-27 1.21193387e-25]
[-2.28825590e-09 3.96337547e-09 2.41952577e-25]
[-2.28825590e-09 -3.96337547e-09 -3.63146824e-25]
[ 4.57651179e-09 -3.64497446e-27 1.21193326e-25]
[-2.28825590e-09 3.96337547e-09 2.41952823e-25]
[-2.28825590e-09 -3.96337547e-09 -3.63146149e-25]
[-4.57651179e-09 3.64480852e-27 -1.21193817e-25]
[ 2.28825590e-09 -3.96337547e-09 -2.41952577e-25]
[ 2.28825590e-09 3.96337547e-09 3.63146149e-25]
[-4.57651179e-09 3.64506781e-27 -1.21193710e-25]
[ 2.28825590e-09 -3.96337547e-09 -2.41952148e-25]
[ 2.28825590e-09 3.96337547e-09 3.63145566e-25]
[-4.57651179e-09 3.64485001e-27 -1.21193909e-25]
[ 2.28825590e-09 -3.96337547e-09 -2.41952577e-25]
[ 2.28825590e-09 3.96337547e-09 3.63146057e-25]]
stress = [-1.37280323e-10 -1.37280323e-10 7.73962116e-10 -2.81239718e-24
-9.72386288e-25 -2.29294597e-26]
energy per atom = -2.632899272916729
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0