element(s):
['Al', 'Cu']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8417']
model name:
Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Cu', 'Cu']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.25 0.25 0.25]]
spacegroup = 225
cell = [[5.8417, 0, 0], [0, 5.8417, 0], [0, 0, 5.8417]]
=========================================
Step Time Energy fmax
BFGS: 0 16:32:28 -56.214136 2.803413
BFGS: 1 16:32:29 -56.547789 2.749025
BFGS: 2 16:32:29 -56.954192 2.667085
BFGS: 3 16:32:29 -57.347132 2.569506
BFGS: 4 16:32:29 -57.724259 2.456238
BFGS: 5 16:32:29 -58.083295 2.328730
BFGS: 6 16:32:30 -58.422222 2.188095
BFGS: 7 16:32:30 -58.739056 2.034108
BFGS: 8 16:32:30 -59.031776 1.866542
BFGS: 9 16:32:31 -59.298332 1.685240
BFGS: 10 16:32:31 -59.536653 1.490040
BFGS: 11 16:32:31 -59.744645 1.280906
BFGS: 12 16:32:32 -59.920242 1.058097
BFGS: 13 16:32:32 -60.061382 0.821445
BFGS: 14 16:32:32 -60.166040 0.573127
BFGS: 15 16:32:32 -60.233329 0.324175
BFGS: 16 16:32:32 -60.263322 0.075811
BFGS: 17 16:32:33 -60.265060 0.000083
BFGS: 18 16:32:33 -60.265060 0.000000
Minimization converged after 18 steps.
Maximum force component: 1.420031099900128e-29 eV/Angstrom
Maximum stress component: 3.546319660005477e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.23336065e-49 1.54170082e-50]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[3.08340163e-50 0.00000000e+00 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar = Cell([[5.547669807659403, 4.126037782673298e-33, 3.834727709364365e-34], [6.507747007822437e-33, 5.547669807659403, -4.250945905449401e-18], [-3.5184520775681486e-34, -4.250945905449402e-18, 5.547669807659403]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.45877994e-30 4.60427419e-30 9.11452546e-30]
[ 3.40192041e-30 -4.59572665e-30 5.66416899e-30]
[-1.91464867e-30 3.78371047e-30 -4.19399233e-30]
[ 3.73812360e-30 -4.35354639e-30 -9.66441712e-30]
[-1.77788805e-30 4.37633983e-30 -5.83511977e-30]
[ 1.13967183e-32 -3.60207528e-30 -8.20563717e-30]
[ 2.73521239e-31 -3.89197930e-30 4.64986107e-30]
[-3.29365159e-30 4.64986107e-30 1.42003110e-29]]
stress = [ 3.54631966e-10 3.54631966e-10 3.54631966e-10 2.65320603e-28
2.66997990e-34 -1.64082024e-52]
energy per atom = -3.766546209338095
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0