element(s):
['Al', 'U']
AFLOW prototype label:
A2B_cF24_227_c_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.8498']
model name:
MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'U']
representative atom coordinates = [[0.125 0.125 0.125]
[0.5 0.5 0.5 ]]
spacegroup = 227
cell = [[7.8498, 0, 0], [0, 7.8498, 0], [0, 0, 7.8498]]
=========================================
Step Time Energy fmax
BFGS: 0 22:31:14 -104.507750 1.382708
BFGS: 1 22:31:14 -104.588557 1.344499
BFGS: 2 22:31:14 -104.782879 1.246031
BFGS: 3 22:31:15 -104.962240 1.145020
BFGS: 4 22:31:15 -105.126256 1.041429
BFGS: 5 22:31:15 -105.274537 0.935218
BFGS: 6 22:31:16 -105.406688 0.826348
BFGS: 7 22:31:16 -105.522307 0.714779
BFGS: 8 22:31:16 -105.620985 0.600472
BFGS: 9 22:31:17 -105.702309 0.483386
BFGS: 10 22:31:17 -105.765628 0.336575
BFGS: 11 22:31:17 -105.794815 0.079232
BFGS: 12 22:31:18 -105.797229 0.026838
BFGS: 13 22:31:18 -105.797582 0.003332
BFGS: 14 22:31:19 -105.797587 0.000159
BFGS: 15 22:31:19 -105.797587 0.000001
BFGS: 16 22:31:19 -105.797587 0.000000
Minimization converged after 16 steps.
Maximum force component: 6.934567287824918e-31 eV/Angstrom
Maximum stress component: 1.5270893082944083e-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', 'U', 'U', 'U', 'U', 'U', 'U', 'U', 'U']
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]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.41433288e-17 5.65733152e-17]
[5.65733152e-17 1.41433288e-17 5.00000000e-01]
[5.65733152e-17 5.00000000e-01 5.65733152e-17]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]]
cellpar = Cell([[7.671803681222664, 1.6400847421544135e-33, 6.999051037382133e-33], [7.4948717927198805e-34, 7.671803681222664, -1.4540329828360665e-17], [-7.88980677223196e-33, -1.454032982836066e-17, 7.671803681222664]])
forces = [[-2.31783162e-65 9.45622812e-32 3.15207604e-32]
[-1.26083042e-31 6.30415208e-32 -2.52166083e-31]
[-6.30415208e-32 -2.20645323e-31 1.26083042e-31]
[-2.20645323e-31 3.15207604e-32 6.30415208e-32]
[-4.41290646e-31 -1.57603802e-31 -3.46728364e-31]
[ 2.20645323e-31 -9.45622812e-32 -1.26083042e-31]
[-3.15207604e-32 -3.78249125e-31 7.16893609e-49]
[ 3.15207604e-32 6.30415208e-32 3.15207604e-32]
[-3.15207604e-32 4.09769885e-31 -3.15207604e-31]
[ 9.45622812e-32 -1.57603802e-31 -9.45622812e-32]
[ 1.89124562e-31 -1.26083042e-31 -3.15207604e-32]
[-3.15207604e-32 -2.83686844e-31 3.15207604e-31]
[-1.70195544e-65 1.57603802e-31 3.15207604e-32]
[ 1.26083042e-31 -6.93456729e-31 -1.26083042e-31]
[-1.89124562e-31 -6.93456729e-31 1.89124562e-31]
[-3.15207604e-32 9.45622812e-32 3.15207604e-32]
[ 1.02442471e-31 -1.55633754e-31 2.28525513e-31]
[ 2.56106178e-31 -4.33410455e-32 2.36405703e-32]
[-8.66820911e-32 5.85104115e-31 -5.31912832e-32]
[ 3.19147699e-31 1.33963232e-31 4.33410455e-32]
[-1.10322661e-31 2.36405703e-32 -1.73364182e-31]
[-1.10322661e-31 1.33963232e-31 -9.45622812e-32]
[-1.41843422e-31 -2.04884943e-31 -7.88019010e-32]
[-6.30415208e-32 -7.88019010e-32 -1.57603802e-32]]
stress = [ 1.52708931e-11 1.52708931e-11 1.52708931e-11 -1.08595346e-27
-3.49039235e-35 5.42917791e-52]
energy per atom = -4.408232807874321
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0