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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 15:48:29 141.520313 299.477535
BFGS: 1 15:48:29 112.335720 240.357530
BFGS: 2 15:48:29 103.681009 243.106128
BFGS: 3 15:48:29 88.962593 211.724912
BFGS: 4 15:48:29 71.146123 180.756913
BFGS: 5 15:48:29 63.186173 167.008053
BFGS: 6 15:48:29 51.748399 147.938544
BFGS: 7 15:48:29 42.695140 132.876412
BFGS: 8 15:48:29 32.594173 115.859689
BFGS: 9 15:48:29 22.810183 99.028558
BFGS: 10 15:48:29 13.837632 83.203205
BFGS: 11 15:48:29 6.368946 69.703062
BFGS: 12 15:48:29 0.179338 58.192576
BFGS: 13 15:48:29 -4.929095 48.422660
BFGS: 14 15:48:29 -9.125230 40.112841
BFGS: 15 15:48:29 -12.553556 33.067721
BFGS: 16 15:48:29 -15.336805 27.105027
BFGS: 17 15:48:29 -17.579874 22.045524
BFGS: 18 15:48:29 -19.371396 17.762169
BFGS: 19 15:48:29 -20.785167 14.138786
BFGS: 20 15:48:29 -21.885990 11.082344
BFGS: 21 15:48:29 -22.727374 8.508651
BFGS: 22 15:48:29 -23.354927 6.328996
BFGS: 23 15:48:29 -23.807529 4.503739
BFGS: 24 15:48:29 -24.118146 2.965724
BFGS: 25 15:48:29 -24.315174 1.683381
BFGS: 26 15:48:29 -24.424621 0.944455
BFGS: 27 15:48:29 -24.466689 1.199168
BFGS: 28 15:48:29 -24.491863 1.227106
BFGS: 29 15:48:29 -24.521836 1.048392
BFGS: 30 15:48:29 -24.537262 0.758947
BFGS: 31 15:48:29 -24.542671 0.553866
BFGS: 32 15:48:29 -24.544729 0.538245
BFGS: 33 15:48:29 -24.547586 0.601806
BFGS: 34 15:48:29 -24.553219 0.604187
BFGS: 35 15:48:29 -24.560704 0.453668
BFGS: 36 15:48:29 -24.566710 0.183927
BFGS: 37 15:48:29 -24.568804 0.108141
BFGS: 38 15:48:29 -24.569205 0.091957
BFGS: 39 15:48:29 -24.569501 0.056873
BFGS: 40 15:48:29 -24.569659 0.016911
BFGS: 41 15:48:29 -24.569689 0.003841
BFGS: 42 15:48:29 -24.569691 0.000414
BFGS: 43 15:48:29 -24.569691 0.000054
BFGS: 44 15:48:29 -24.569691 0.000002
BFGS: 45 15:48:29 -24.569691 0.000000
BFGS: 46 15:48:29 -24.569691 0.000000
Minimization converged after 46 steps.
Maximum force component: 3.360406235637356e-10 eV/Angstrom
Maximum stress component: 8.312650831572833e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[3.03277543e-36 1.66666667e-01 2.50000000e-01]
[0.00000000e+00 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([[3.812444356731542, -4.5428791212777043e-35, 0.0], [-2.2562367339381355e-34, 6.6033473270645775, 0.0], [0.0, 0.0, 6.225819755352903]])
forces = [[-1.14818616e-44 3.36040624e-10 -6.13913226e-31]
[ 1.14818616e-44 -3.36040624e-10 6.13913226e-31]
[-1.14818616e-44 3.36040624e-10 -1.22782645e-30]
[ 1.14818616e-44 -3.36040624e-10 1.22782645e-30]]
stress = [ 3.79379741e-11 5.95282654e-11 8.31265083e-11 0.00000000e+00
0.00000000e+00 -4.89612847e-34]
energy per atom = -6.142422785951575
===============================================
==== 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 15:48:30 -4.874498 43.825858
BFGS: 1 15:48:30 -10.179642 34.311946
BFGS: 2 15:48:30 -14.256866 26.768798
BFGS: 3 15:48:30 -17.416602 20.560742
BFGS: 4 15:48:30 -19.793464 15.498006
BFGS: 5 15:48:30 -21.547722 11.391977
BFGS: 6 15:48:30 -22.809619 8.031567
BFGS: 7 15:48:30 -23.665737 5.322832
BFGS: 8 15:48:30 -24.201465 3.170966
BFGS: 9 15:48:30 -24.482548 1.440813
BFGS: 10 15:48:30 -24.563572 0.283344
BFGS: 11 15:48:30 -24.566932 0.086069
BFGS: 12 15:48:30 -24.567711 0.126611
BFGS: 13 15:48:30 -24.568941 0.136730
BFGS: 14 15:48:30 -24.569498 0.084923
BFGS: 15 15:48:30 -24.569644 0.032007
BFGS: 16 15:48:30 -24.569672 0.021867
BFGS: 17 15:48:30 -24.569685 0.013904
BFGS: 18 15:48:30 -24.569690 0.004332
BFGS: 19 15:48:30 -24.569691 0.000823
BFGS: 20 15:48:30 -24.569691 0.000261
BFGS: 21 15:48:30 -24.569691 0.000224
BFGS: 22 15:48:30 -24.569691 0.000102
BFGS: 23 15:48:30 -24.569691 0.000022
BFGS: 24 15:48:30 -24.569691 0.000003
BFGS: 25 15:48:30 -24.569691 0.000000
BFGS: 26 15:48:30 -24.569691 0.000000
BFGS: 27 15:48:30 -24.569691 0.000000
Minimization converged after 27 steps.
Maximum force component: 1.7941771143461423e-10 eV/Angstrom
Maximum stress component: 3.086119064985362e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['U', 'U', 'U', 'U']
basis = [[0.00000000e+00 1.66666667e-01 2.50000000e-01]
[2.15372175e-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([[3.8124443566969477, -1.8719344660420986e-35, 0.0], [-2.510134917183797e-35, 6.60334732688185, 0.0], [0.0, 0.0, 6.225819755234585]])
forces = [[ 6.82021769e-46 -1.79417711e-10 6.13913226e-31]
[-6.82021769e-46 1.79417711e-10 -6.13913226e-31]
[ 6.82021769e-46 -1.79417711e-10 3.06956613e-31]
[-6.82021769e-46 1.79417711e-10 -3.06956613e-31]]
stress = [-3.08611906e-11 -1.30359032e-11 1.11531264e-11 0.00000000e+00
0.00000000e+00 -9.79225694e-34]
energy per atom = -6.142422785951566
===============================================
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.