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:
MEAM_LAMMPS_FernandezPascuet_2014_U__MO_399431830125_002
==== 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 16:38:30 -21.622684 1.2734
BFGS: 1 16:38:30 -21.668670 1.2383
BFGS: 2 16:38:30 -21.779573 1.1323
BFGS: 3 16:38:30 -21.869879 0.9904
BFGS: 4 16:38:30 -21.940343 0.9216
BFGS: 5 16:38:30 -21.992653 1.1227
BFGS: 6 16:38:30 -22.030985 1.2469
BFGS: 7 16:38:30 -22.066525 1.2164
BFGS: 8 16:38:30 -22.109233 0.9619
BFGS: 9 16:38:30 -22.153489 0.6170
BFGS: 10 16:38:30 -22.180469 0.2975
BFGS: 11 16:38:30 -22.183878 0.1716
BFGS: 12 16:38:30 -22.184812 0.1565
BFGS: 13 16:38:30 -22.185774 0.0731
BFGS: 14 16:38:30 -22.185952 0.0285
BFGS: 15 16:38:30 -22.186042 0.0259
BFGS: 16 16:38:30 -22.186126 0.0213
BFGS: 17 16:38:30 -22.186191 0.0134
BFGS: 18 16:38:30 -22.186208 0.0048
BFGS: 19 16:38:30 -22.186209 0.0006
BFGS: 20 16:38:30 -22.186209 0.0000
BFGS: 21 16:38:30 -22.186209 0.0000
BFGS: 22 16:38:30 -22.186209 0.0000
BFGS: 23 16:38:30 -22.186209 0.0000
Minimization converged after 23 steps.
Maximum force component: 6.270674951514011e-10 eV/Angstrom
Maximum stress component: 4.3478943508836493e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[2.25988789e-36 9.25024884e-02 2.50000000e-01]
[5.01560718e-36 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([[2.720526145593296, 8.230632700801468e-36, 0.0], [-4.815313898289957e-36, 6.380826601488771, 0.0], [0.0, 0.0, 4.858384457682887]])
forces = [[ 3.40570280e-33 -6.27067495e-10 2.39536848e-31]
[-4.73218756e-46 6.27067495e-10 -2.39536848e-31]
[ 3.14372566e-33 -6.27067495e-10 2.39536848e-31]
[-5.23954277e-34 6.27067495e-10 -2.39536848e-31]]
stress = [-4.34789435e-10 -6.66435392e-11 2.07218807e-10 0.00000000e+00
0.00000000e+00 -3.55026374e-34]
energy per atom = -5.546552349422608
===============================================
==== 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 16:38:31 -19.759363 2.7930
BFGS: 1 16:38:31 -20.052403 2.5367
BFGS: 2 16:38:31 -20.377523 2.1859
BFGS: 3 16:38:31 -20.651687 1.7947
BFGS: 4 16:38:31 -20.870021 1.3683
BFGS: 5 16:38:31 -21.028164 0.9567
BFGS: 6 16:38:31 -21.121948 0.5270
BFGS: 7 16:38:31 -21.148664 0.1505
BFGS: 8 16:38:31 -21.150048 0.1438
BFGS: 9 16:38:31 -21.180000 0.4201
BFGS: 10 16:38:31 -21.203980 0.7323
BFGS: 11 16:38:31 -21.241846 0.8735
BFGS: 12 16:38:31 -21.313194 0.8398
BFGS: 13 16:38:31 -21.382290 0.7194
BFGS: 14 16:38:31 -21.446323 0.7330
BFGS: 15 16:38:31 -21.504152 1.0383
BFGS: 16 16:38:31 -21.567840 1.3175
BFGS: 17 16:38:31 -21.633211 1.5990
BFGS: 18 16:38:31 -21.706470 1.8395
BFGS: 19 16:38:31 -21.794927 1.9536
BFGS: 20 16:38:31 -21.889021 1.8463
BFGS: 21 16:38:31 -21.993061 1.5552
BFGS: 22 16:38:31 -22.082169 1.1453
BFGS: 23 16:38:31 -22.134458 0.7383
BFGS: 24 16:38:31 -22.160933 0.5469
BFGS: 25 16:38:31 -22.172825 0.6126
BFGS: 26 16:38:31 -22.180314 0.4788
BFGS: 27 16:38:31 -22.184619 0.1967
BFGS: 28 16:38:31 -22.185638 0.0612
BFGS: 29 16:38:31 -22.185825 0.0508
BFGS: 30 16:38:31 -22.185858 0.0553
BFGS: 31 16:38:31 -22.185916 0.0643
BFGS: 32 16:38:31 -22.185953 0.0639
BFGS: 33 16:38:31 -22.186075 0.0498
BFGS: 34 16:38:31 -22.186164 0.0257
BFGS: 35 16:38:31 -22.186204 0.0076
BFGS: 36 16:38:31 -22.186209 0.0011
BFGS: 37 16:38:31 -22.186209 0.0002
BFGS: 38 16:38:31 -22.186209 0.0000
BFGS: 39 16:38:31 -22.186209 0.0000
BFGS: 40 16:38:31 -22.186209 0.0000
Minimization converged after 40 steps.
Maximum force component: 8.750574034908227e-10 eV/Angstrom
Maximum stress component: 1.1521120037525355e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[2.25694915e-36 9.25024884e-02 2.50000000e-01]
[5.06704846e-36 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([[2.7205261459915975, -5.7396326772437566e-36, 0.0], [-1.4009417086749056e-35, 6.380826602514813, 0.0], [0.0, 0.0, 4.858384456738356]])
forces = [[ 1.92123136e-45 -8.75057403e-10 -4.79073695e-31]
[-2.09581711e-33 8.75057403e-10 4.79073695e-31]
[ 1.92123136e-45 -8.75057403e-10 -4.79073695e-31]
[-1.92123136e-45 8.75057403e-10 4.79073695e-31]]
stress = [ 1.10035419e-11 1.15211200e-10 -2.39728833e-11 0.00000000e+00
0.00000000e+00 -1.36734981e-45]
energy per atom = -5.546552349422608
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0