element(s):
['Ne']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
3
Parameter values for parameter set 0:
['4.1975']
Parameter values for parameter set 1:
['3.9972']
Parameter values for parameter set 2:
['4.4573']
model name:
LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ne']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.1975, 0, 0], [0, 4.1975, 0], [0, 0, 4.1975]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:45       -0.095185         0.007381
BFGS:    1 15:29:45       -0.095187         0.007361
BFGS:    2 15:29:45       -0.095652         0.000694
BFGS:    3 15:29:45       -0.095657         0.000075
BFGS:    4 15:29:45       -0.095657         0.000001
BFGS:    5 15:29:45       -0.095657         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.161943431633161e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.83621621e-36]]
cellpar =  Cell([[4.244056607506228, -1.5598356137546477e-33, 2.8435774873168393e-35], [-1.6961837374692433e-33, 4.244056607506228, 1.1859349637962183e-19], [-1.5398657627450879e-34, 1.1859349637962178e-19, 4.244056607506228]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.16194343e-11 -6.16194343e-11 -6.16194343e-11  2.66627884e-27
 -4.45519696e-37  9.30026494e-54]
energy per atom =  -0.023914319376544042
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ne']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[3.9972, 0, 0], [0, 3.9972, 0], [0, 0, 3.9972]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:46       -0.076755         0.062589
BFGS:    1 15:29:46       -0.076922         0.062214
BFGS:    2 15:29:46       -0.084793         0.043430
BFGS:    3 15:29:47       -0.090139         0.028406
BFGS:    4 15:29:47       -0.093468         0.016438
BFGS:    5 15:29:47       -0.095194         0.006952
BFGS:    6 15:29:47       -0.095639         0.001305
BFGS:    7 15:29:47       -0.095657         0.000137
BFGS:    8 15:29:47       -0.095657         0.000003
BFGS:    9 15:29:47       -0.095657         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.4453981492816727e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.44880912e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.81517840e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.244056556237826, -1.505120253676713e-32, 3.0206807011456987e-33], [-1.9755224822745694e-32, 4.244056556237826, 8.340811019335471e-18], [-3.929180246416097e-33, 8.340811019335473e-18, 4.244056556237825]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.44539815e-10 -4.44539815e-10 -4.44539815e-10  5.97575463e-27
 -2.78449816e-38  2.43176789e-55]
energy per atom =  -0.023914319376543747
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ne']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.4573, 0, 0], [0, 4.4573, 0], [0, 0, 4.4573]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:48       -0.089199         0.018975
BFGS:    1 15:29:48       -0.089214         0.018961
BFGS:    2 15:29:48       -0.091842         0.015902
BFGS:    3 15:29:48       -0.093925         0.011647
BFGS:    4 15:29:48       -0.095265         0.006134
BFGS:    5 15:29:48       -0.095637         0.001525
BFGS:    6 15:29:48       -0.095657         0.000175
BFGS:    7 15:29:48       -0.095657         0.000004
BFGS:    8 15:29:48       -0.095657         0.000000
BFGS:    9 15:29:48       -0.095657         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.313073347645653e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 9.07589186e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.81517837e-34]]
cellpar =  Cell([[4.2440566157621005, -1.4019616348656937e-32, -1.335457309130812e-34], [-7.737102173912613e-33, 4.2440566157621005, -5.6322246137910705e-18], [-3.6416185918912397e-32, -5.6322246137910304e-18, 4.2440566157621005]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.31307335e-14  4.31307335e-14  4.31307335e-14 -2.46538944e-29
  8.35349426e-38 -2.44583121e-53]
energy per atom =  -0.02391431937654404
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0