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_MooreBeelerDeo_2015_UZr__MO_453094726678_001
==== 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 16:48:05 -20.425954 1.542334
BFGS: 1 16:48:05 -20.502304 1.432775
BFGS: 2 16:48:05 -20.650147 1.214154
BFGS: 3 16:48:05 -20.757973 0.963651
BFGS: 4 16:48:05 -20.825446 0.683004
BFGS: 5 16:48:05 -20.858792 0.543052
BFGS: 6 16:48:05 -20.875311 0.755187
BFGS: 7 16:48:05 -20.904596 0.874920
BFGS: 8 16:48:05 -20.939610 0.813441
BFGS: 9 16:48:05 -20.978875 0.580949
BFGS: 10 16:48:05 -21.004225 0.307060
BFGS: 11 16:48:05 -21.015903 0.171674
BFGS: 12 16:48:06 -21.018404 0.223007
BFGS: 13 16:48:06 -21.021673 0.260574
BFGS: 14 16:48:06 -21.028665 0.283208
BFGS: 15 16:48:06 -21.038212 0.249812
BFGS: 16 16:48:06 -21.046295 0.181496
BFGS: 17 16:48:06 -21.050267 0.118706
BFGS: 18 16:48:06 -21.051399 0.089862
BFGS: 19 16:48:06 -21.053968 0.117611
BFGS: 20 16:48:06 -21.054564 0.125218
BFGS: 21 16:48:06 -21.055128 0.089979
BFGS: 22 16:48:06 -21.055489 0.052533
BFGS: 23 16:48:06 -21.055853 0.059385
BFGS: 24 16:48:06 -21.056293 0.052108
BFGS: 25 16:48:06 -21.056602 0.026527
BFGS: 26 16:48:06 -21.056690 0.008820
BFGS: 27 16:48:06 -21.056696 0.001228
BFGS: 28 16:48:06 -21.056697 0.000090
BFGS: 29 16:48:06 -21.056697 0.000013
BFGS: 30 16:48:06 -21.056697 0.000003
BFGS: 31 16:48:06 -21.056697 0.000000
BFGS: 32 16:48:06 -21.056697 0.000000
BFGS: 33 16:48:06 -21.056697 0.000000
Minimization converged after 33 steps.
Maximum force component: 2.4130966669311254e-10 eV/Angstrom
Maximum stress component: 1.2365687973574081e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[0. 0.16666667 0.25 ]
[0. 0.83333333 0.75 ]
[0.5 0.66666667 0.25 ]
[0.5 0.33333333 0.75 ]]
cellpar = Cell([[3.022378741568191, 1.3946445532517714e-36, 0.0], [1.623516827942295e-35, 5.234913544629477, 0.0], [0.0, 0.0, 4.963023928125784]])
forces = [[ 2.32835589e-33 -2.41309667e-10 -3.67043958e-31]
[-2.32835589e-33 2.41309667e-10 4.89391944e-31]
[ 2.32835589e-33 -2.41309667e-10 2.44695972e-31]
[-2.32835589e-33 2.41309667e-10 1.22347986e-31]]
stress = [-1.17556078e-10 7.11231980e-11 1.23656880e-10 0.00000000e+00
0.00000000e+00 1.02630806e-45]
energy per atom = -5.264174131750195
===============================================
==== 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 16:48:07 -18.170671 3.103374
BFGS: 1 16:48:07 -18.557546 3.024128
BFGS: 2 16:48:07 -18.980742 2.903235
BFGS: 3 16:48:07 -19.385421 2.742715
BFGS: 4 16:48:07 -19.765919 2.534898
BFGS: 5 16:48:07 -20.115435 2.270595
BFGS: 6 16:48:07 -20.425748 1.939882
BFGS: 7 16:48:07 -20.686828 1.579211
BFGS: 8 16:48:07 -20.885356 1.137268
BFGS: 9 16:48:07 -21.004601 0.605326
BFGS: 10 16:48:07 -21.034513 0.243225
BFGS: 11 16:48:07 -21.036247 0.127768
BFGS: 12 16:48:07 -21.037353 0.128990
BFGS: 13 16:48:07 -21.043901 0.164220
BFGS: 14 16:48:07 -21.048047 0.139093
BFGS: 15 16:48:07 -21.049509 0.107385
BFGS: 16 16:48:07 -21.049901 0.062988
BFGS: 17 16:48:08 -21.050132 0.048251
BFGS: 18 16:48:08 -21.050583 0.073323
BFGS: 19 16:48:08 -21.051616 0.107380
BFGS: 20 16:48:08 -21.053264 0.129136
BFGS: 21 16:48:08 -21.055221 0.113200
BFGS: 22 16:48:08 -21.056234 0.064653
BFGS: 23 16:48:08 -21.056371 0.037418
BFGS: 24 16:48:08 -21.056419 0.032576
BFGS: 25 16:48:08 -21.056534 0.032952
BFGS: 26 16:48:08 -21.056632 0.024995
BFGS: 27 16:48:08 -21.056686 0.011544
BFGS: 28 16:48:08 -21.056696 0.002539
BFGS: 29 16:48:08 -21.056697 0.000234
BFGS: 30 16:48:08 -21.056697 0.000023
BFGS: 31 16:48:08 -21.056697 0.000002
BFGS: 32 16:48:08 -21.056697 0.000000
BFGS: 33 16:48:08 -21.056697 0.000000
BFGS: 34 16:48:08 -21.056697 0.000000
Minimization converged after 34 steps.
Maximum force component: 4.852210369610256e-10 eV/Angstrom
Maximum stress component: 1.8010029562200252e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[0.00000000e+00 1.66666667e-01 2.50000000e-01]
[5.11871505e-37 8.33333333e-01 7.50000000e-01]
[5.00000000e-01 6.66666667e-01 2.50000000e-01]
[5.00000000e-01 3.33333333e-01 7.50000000e-01]]
cellpar = Cell([[3.0223787428816, 5.089025508441889e-38, 0.0], [1.1877154457375617e-35, 5.23491354370455, 0.0], [0.0, 0.0, 4.96302392739261]])
forces = [[ 1.86268471e-32 -4.85221037e-10 1.22347986e-31]
[-1.39701353e-32 4.85221037e-10 -6.11739929e-32]
[ 9.31342356e-33 -4.85221037e-10 1.22347986e-31]
[ 9.31342356e-33 4.85221037e-10 -1.22347986e-31]]
stress = [ 7.06385088e-11 1.80100296e-10 8.68246027e-11 0.00000000e+00
0.00000000e+00 -3.89522065e-34]
energy per atom = -5.2641741317501936
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0.
Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.