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 16:38:15      -16.226797        2.7825
BFGS:    1 16:38:15      -16.413626        1.8973
BFGS:    2 16:38:15      -16.577765        1.1664
BFGS:    3 16:38:15      -16.685844        0.6244
BFGS:    4 16:38:15      -16.730120        0.1553
BFGS:    5 16:38:15      -16.731622        0.1497
BFGS:    6 16:38:15      -16.738416        0.0420
BFGS:    7 16:38:15      -16.738463        0.0363
BFGS:    8 16:38:15      -16.738505        0.0334
BFGS:    9 16:38:15      -16.738561        0.0168
BFGS:   10 16:38:15      -16.738576        0.0081
BFGS:   11 16:38:15      -16.738579        0.0058
BFGS:   12 16:38:15      -16.738581        0.0058
BFGS:   13 16:38:15      -16.738584        0.0051
BFGS:   14 16:38:15      -16.738589        0.0053
BFGS:   15 16:38:15      -16.738592        0.0036
BFGS:   16 16:38:15      -16.738592        0.0010
BFGS:   17 16:38:16      -16.738593        0.0001
BFGS:   18 16:38:16      -16.738593        0.0000
BFGS:   19 16:38:16      -16.738593        0.0000
BFGS:   20 16:38:16      -16.738593        0.0000
BFGS:   21 16:38:16      -16.738593        0.0000
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 16:38:16      -14.661922        2.7883
BFGS:    1 16:38:16      -14.890362        2.5962
BFGS:    2 16:38:17      -15.100130        2.2703
BFGS:    3 16:38:17      -15.265004        1.9756
BFGS:    4 16:38:17      -15.409309        1.7845
BFGS:    5 16:38:17      -15.537146        1.7990
BFGS:    6 16:38:17      -15.650694        1.7693
BFGS:    7 16:38:17      -15.750560        1.6703
BFGS:    8 16:38:17      -15.844652        1.7222
BFGS:    9 16:38:17      -15.940617        1.6106
BFGS:   10 16:38:17      -16.010417        1.3956
BFGS:   11 16:38:17      -16.058105        1.2218
BFGS:   12 16:38:17      -16.086257        0.6444
BFGS:   13 16:38:17      -16.109175        0.3757
BFGS:   14 16:38:17      -16.125441        0.2837
BFGS:   15 16:38:17      -16.131582        0.2099
BFGS:   16 16:38:17      -16.133266        0.0457
BFGS:   17 16:38:17      -16.133315        0.0133
BFGS:   18 16:38:17      -16.133319        0.0105
BFGS:   19 16:38:17      -16.133324        0.0022
BFGS:   20 16:38:17      -16.133324        0.0003
BFGS:   21 16:38:17      -16.133324        0.0000
BFGS:   22 16:38:17      -16.133324        0.0000
BFGS:   23 16:38:17      -16.133324        0.0000
BFGS:   24 16:38:17      -16.133324        0.0000
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.