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:
EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005
==== 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 19:19:59      -16.226797         2.782536
BFGS:    1 19:19:59      -16.413626         1.897321
BFGS:    2 19:19:59      -16.577765         1.166417
BFGS:    3 19:19:59      -16.685844         0.624428
BFGS:    4 19:19:59      -16.730120         0.155331
BFGS:    5 19:19:59      -16.731622         0.149740
BFGS:    6 19:19:59      -16.738416         0.042048
BFGS:    7 19:20:00      -16.738463         0.036341
BFGS:    8 19:20:00      -16.738505         0.033408
BFGS:    9 19:20:00      -16.738561         0.016830
BFGS:   10 19:20:00      -16.738576         0.008112
BFGS:   11 19:20:00      -16.738579         0.005762
BFGS:   12 19:20:00      -16.738581         0.005798
BFGS:   13 19:20:00      -16.738584         0.005076
BFGS:   14 19:20:01      -16.738589         0.005263
BFGS:   15 19:20:01      -16.738592         0.003604
BFGS:   16 19:20:01      -16.738592         0.000961
BFGS:   17 19:20:01      -16.738593         0.000072
BFGS:   18 19:20:01      -16.738593         0.000004
BFGS:   19 19:20:01      -16.738593         0.000000
BFGS:   20 19:20:01      -16.738593         0.000000
BFGS:   21 19:20:02      -16.738593         0.000000
Minimization converged after 21 steps.
Maximum force component: 1.0934906519797667e-10 eV/Angstrom
Maximum stress component: 5.6941449819873566e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['U', 'U', 'U', 'U']
basis =  [[0.         0.09881615 0.25      ]
 [0.         0.90118385 0.75      ]
 [0.5        0.59881615 0.25      ]
 [0.5        0.40118385 0.75      ]]
cellpar =  Cell([[2.8425625677099693, 7.700738247026534e-38, 0.0], [3.573810930464647e-36, 5.714059109616142, 0.0], [0.0, 0.0, 4.8908791381777075]])
forces =  [[ 2.18983055e-33  1.09349065e-10  6.02847398e-32]
 [-6.83914669e-47 -1.09349065e-10 -6.02847398e-32]
 [-2.18983055e-33  1.09349065e-10  1.20569480e-31]
 [-3.28474582e-33 -1.09349065e-10 -1.20569480e-31]]
stress =  [-7.12768786e-12  5.69414498e-11 -1.49240374e-11  0.00000000e+00
  0.00000000e+00  1.48365893e-46]
energy per atom =  -4.184648135852369
===============================================
==== 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 19:20:22      -14.661922         2.788307
BFGS:    1 19:20:22      -14.890362         2.596154
BFGS:    2 19:20:22      -15.100130         2.270273
BFGS:    3 19:20:22      -15.265004         1.975642
BFGS:    4 19:20:23      -15.409309         1.784503
BFGS:    5 19:20:23      -15.537146         1.798987
BFGS:    6 19:20:23      -15.650694         1.769300
BFGS:    7 19:20:23      -15.750560         1.670297
BFGS:    8 19:20:23      -15.844652         1.722244
BFGS:    9 19:20:23      -15.940617         1.610613
BFGS:   10 19:20:23      -16.010417         1.395643
BFGS:   11 19:20:24      -16.058105         1.221826
BFGS:   12 19:20:24      -16.086257         0.644391
BFGS:   13 19:20:24      -16.109175         0.375734
BFGS:   14 19:20:24      -16.125441         0.283678
BFGS:   15 19:20:24      -16.131582         0.209880
BFGS:   16 19:20:24      -16.133266         0.045699
BFGS:   17 19:20:25      -16.133315         0.013263
BFGS:   18 19:20:25      -16.133319         0.010493
BFGS:   19 19:20:25      -16.133324         0.002207
BFGS:   20 19:20:25      -16.133324         0.000316
BFGS:   21 19:20:25      -16.133324         0.000017
BFGS:   22 19:20:25      -16.133324         0.000001
BFGS:   23 19:20:26      -16.133324         0.000000
BFGS:   24 19:20:26      -16.133324         0.000000
Minimization converged after 24 steps.
Maximum force component: 1.5959278109115018e-09 eV/Angstrom
Maximum stress component: 1.3377580965865803e-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([[3.4546244301488205, -5.942117098611119e-36, 0.0], [-4.785499499609906e-36, 5.9835850342465555, 0.0], [0.0, 0.0, 4.912622609431079]])
forces =  [[-1.06453834e-32 -1.59592781e-09 -3.78454680e-33]
 [ 5.32269171e-33  1.59592781e-09  0.00000000e+00]
 [-1.06453834e-32 -1.59592781e-09  0.00000000e+00]
 [ 1.06453834e-32  1.59592781e-09  0.00000000e+00]]
stress =  [ 9.61913961e-11  1.33775810e-10  9.72694192e-11  0.00000000e+00
  0.00000000e+00 -2.98145430e-34]
energy per atom =  -4.033331079644965
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [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 1.
No parameter sets in this group successfully added a property instance. Skipping this group.