element(s):
['U']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.9646', '2.0039128', '1.7224921', '0.10635238']
Parameter values for parameter set 1:
['3.38', '1.7635799', '1.6884024', '0.14768057']
model name:
Sim_LAMMPS_MEAM_PascuetFernandez_2015_AlU__SM_721930391003_000
==== Building ASE atoms object with: ====
representative atom symbols = ['U']
representative atom coordinates = [[0. 0.10635238 0.25 ]]
spacegroup = 63
cell = [[2.9646, 0, 0], [0, 5.9408, 0], [0, 0, 5.1065]]
=========================================
Step Time Energy fmax
BFGS: 0 15:48:16 -21.622684 1.273380
BFGS: 1 15:48:16 -21.668670 1.238290
BFGS: 2 15:48:16 -21.779573 1.132255
BFGS: 3 15:48:16 -21.869879 0.990381
BFGS: 4 15:48:16 -21.940343 0.921568
BFGS: 5 15:48:16 -21.992653 1.122738
BFGS: 6 15:48:16 -22.030985 1.246868
BFGS: 7 15:48:16 -22.066525 1.216442
BFGS: 8 15:48:16 -22.109233 0.961944
BFGS: 9 15:48:16 -22.153489 0.617020
BFGS: 10 15:48:16 -22.180469 0.297485
BFGS: 11 15:48:16 -22.183878 0.171619
BFGS: 12 15:48:16 -22.184812 0.156481
BFGS: 13 15:48:16 -22.185774 0.073065
BFGS: 14 15:48:16 -22.185952 0.028466
BFGS: 15 15:48:16 -22.186042 0.025918
BFGS: 16 15:48:16 -22.186126 0.021274
BFGS: 17 15:48:16 -22.186191 0.013444
BFGS: 18 15:48:16 -22.186208 0.004800
BFGS: 19 15:48:16 -22.186209 0.000607
BFGS: 20 15:48:16 -22.186209 0.000034
BFGS: 21 15:48:16 -22.186209 0.000002
BFGS: 22 15:48:16 -22.186209 0.000000
BFGS: 23 15:48:16 -22.186209 0.000000
Minimization converged after 23 steps.
Maximum force component: 6.270647959216724e-10 eV/Angstrom
Maximum stress component: 4.347892710775532e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[4.21943697e-35 9.25024884e-02 2.50000000e-01]
[1.78081892e-35 9.07497512e-01 7.50000000e-01]
[5.00000000e-01 5.92502488e-01 2.50000000e-01]
[5.00000000e-01 4.07497512e-01 7.50000000e-01]]
cellpar = Cell([[2.7205261455932552, -1.484920639643468e-36, 0.0], [-1.2304923846108364e-35, 6.380826601488812, 0.0], [0.0, 0.0, 4.8583844576829245]])
forces = [[-8.38326843e-33 -6.27064796e-10 2.39536848e-31]
[ 4.19163421e-33 6.27064796e-10 -2.39536848e-31]
[-8.38326843e-33 -6.27064796e-10 2.39536848e-31]
[ 8.38326843e-33 6.27064796e-10 -2.39536848e-31]]
stress = [-4.34789271e-10 -6.66436131e-11 2.07218997e-10 0.00000000e+00
0.00000000e+00 -1.31474627e-46]
energy per atom = -5.546552349422609
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['U']
representative atom coordinates = [[0. 0.14768057 0.25 ]]
spacegroup = 63
cell = [[3.38, 0, 0], [0, 5.9609, 0], [0, 0, 5.7068]]
=========================================
Step Time Energy fmax
BFGS: 0 15:48:17 -19.759363 2.792972
BFGS: 1 15:48:17 -20.052403 2.536699
BFGS: 2 15:48:17 -20.377523 2.185904
BFGS: 3 15:48:17 -20.651687 1.794698
BFGS: 4 15:48:17 -20.870021 1.368280
BFGS: 5 15:48:17 -21.028164 0.956656
BFGS: 6 15:48:17 -21.121948 0.526973
BFGS: 7 15:48:17 -21.148664 0.150522
BFGS: 8 15:48:17 -21.150048 0.143789
BFGS: 9 15:48:17 -21.180000 0.420120
BFGS: 10 15:48:17 -21.203980 0.732309
BFGS: 11 15:48:17 -21.241846 0.873491
BFGS: 12 15:48:17 -21.313194 0.839810
BFGS: 13 15:48:17 -21.382289 0.719390
BFGS: 14 15:48:18 -21.446324 0.732997
BFGS: 15 15:48:18 -21.504142 1.038298
BFGS: 16 15:48:18 -21.567877 1.317361
BFGS: 17 15:48:18 -21.633289 1.598666
BFGS: 18 15:48:18 -21.706541 1.839174
BFGS: 19 15:48:18 -21.794921 1.953442
BFGS: 20 15:48:18 -21.888992 1.846273
BFGS: 21 15:48:18 -21.993020 1.555393
BFGS: 22 15:48:18 -22.082132 1.145476
BFGS: 23 15:48:18 -22.134410 0.738424
BFGS: 24 15:48:18 -22.160872 0.547907
BFGS: 25 15:48:18 -22.172765 0.613736
BFGS: 26 15:48:18 -22.180279 0.479965
BFGS: 27 15:48:18 -22.184599 0.197574
BFGS: 28 15:48:18 -22.185624 0.061592
BFGS: 29 15:48:18 -22.185812 0.051733
BFGS: 30 15:48:18 -22.185846 0.056351
BFGS: 31 15:48:18 -22.185905 0.065390
BFGS: 32 15:48:18 -22.185943 0.065075
BFGS: 33 15:48:18 -22.186069 0.050895
BFGS: 34 15:48:18 -22.186161 0.026434
BFGS: 35 15:48:18 -22.186204 0.007936
BFGS: 36 15:48:18 -22.186209 0.001156
BFGS: 37 15:48:18 -22.186209 0.000166
BFGS: 38 15:48:18 -22.186209 0.000011
BFGS: 39 15:48:18 -22.186209 0.000000
BFGS: 40 15:48:18 -22.186209 0.000000
Minimization converged after 40 steps.
Maximum force component: 9.568485699953944e-10 eV/Angstrom
Maximum stress component: 1.2712886426520286e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[0. 0.09250249 0.25 ]
[0. 0.90749751 0.75 ]
[0.5 0.59250249 0.25 ]
[0.5 0.40749751 0.75 ]]
cellpar = Cell([[2.720526145990246, -1.0148062529156497e-36, 0.0], [1.109882610389869e-35, 6.380826602581071, 0.0], [0.0, 0.0, 4.858384456713674]])
forces = [[ 1.67665369e-32 -9.56848570e-10 1.19768424e-31]
[ 1.66434485e-45 9.56848570e-10 -1.19768424e-31]
[ 8.38326843e-33 -9.56848570e-10 2.39536848e-31]
[ 1.66434485e-45 9.56848570e-10 -2.39536848e-31]]
stress = [ 1.22670234e-11 1.27128864e-10 -2.46480114e-11 0.00000000e+00
0.00000000e+00 -1.77513187e-34]
energy per atom = -5.5465523494226066
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0