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_1958HighCutoff_Ne__MO_966254629593_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 17:06:27       -0.105445        0.0046
BFGS:    1 17:06:27       -0.105446        0.0046
BFGS:    2 17:06:27       -0.105629        0.0003
BFGS:    3 17:06:27       -0.105630        0.0000
BFGS:    4 17:06:27       -0.105630        0.0000
BFGS:    5 17:06:27       -0.105630        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6740391806652836e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.226186413537493, 4.231714652361608e-34, -5.682293071636277e-36], [1.3832218720261547e-33, 4.226186413537493, -6.2808257843446806e-21], [-2.827089508580562e-34, -6.2808257843442555e-21, 4.226186413537493]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.67403918e-12 -1.67403918e-12 -1.67403918e-12  6.81241382e-29
 -1.68485764e-36  5.55972585e-53]
energy per atom =  -0.026407504572413344
===============================================
==== 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 17:06:28       -0.088912        0.0588
BFGS:    1 17:06:28       -0.089060        0.0585
BFGS:    2 17:06:28       -0.096396        0.0400
BFGS:    3 17:06:28       -0.101254        0.0253
BFGS:    4 17:06:28       -0.104136        0.0136
BFGS:    5 17:06:28       -0.105451        0.0043
BFGS:    6 17:06:28       -0.105625        0.0007
BFGS:    7 17:06:28       -0.105630        0.0000
BFGS:    8 17:06:28       -0.105630        0.0000
BFGS:    9 17:06:28       -0.105630        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.598217518508752e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.47607748e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.36714032e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.226186410495542, -1.4393511456065157e-32, -1.6834506889836647e-33], [-1.992109753733534e-32, 4.226186410495542, -2.803825415710077e-18], [2.4338370644509826e-34, -2.8038254157100778e-18, 4.226186410495542]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.59821752e-11 -2.59821752e-11 -2.59821752e-11 -7.90783049e-29
  4.49295372e-37 -9.32302124e-55]
energy per atom =  -0.02640750457241288
===============================================
==== 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 17:06:30       -0.097702        0.0211
BFGS:    1 17:06:30       -0.097721        0.0210
BFGS:    2 17:06:30       -0.100676        0.0182
BFGS:    3 17:06:30       -0.103118        0.0142
BFGS:    4 17:06:30       -0.104849        0.0086
BFGS:    5 17:06:30       -0.105617        0.0012
BFGS:    6 17:06:30       -0.105630        0.0002
BFGS:    7 17:06:30       -0.105630        0.0000
BFGS:    8 17:06:30       -0.105630        0.0000
BFGS:    9 17:06:30       -0.105630        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.008140720230082e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.61901937e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.82285376e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.82285376e-34]]
cellpar =  Cell([[4.2261864137407175, 1.1745753996731187e-32, -1.0782288514334537e-33], [9.860684769541622e-33, 4.2261864137407175, -4.356006618720196e-18], [-2.013019596249549e-33, -4.3560066187202e-18, 4.2261864137407175]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.00814072e-14 -5.00814072e-14 -5.00814072e-14 -9.38591560e-31
 -8.98590743e-37 -6.52345794e-54]
energy per atom =  -0.026407504572412737
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0