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 16:28:34       -0.105445         0.004608
BFGS:    1 16:28:34       -0.105446         0.004596
BFGS:    2 16:28:34       -0.105629         0.000295
BFGS:    3 16:28:35       -0.105630         0.000020
BFGS:    4 16:28:35       -0.105630         0.000000
BFGS:    5 16:28:35       -0.105630         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.674031973482133e-12 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 8.90065311e-38 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.226186413537494, -1.6129839947060062e-33, 2.824023790572098e-33], [5.323385900865953e-34, 4.226186413537494, -3.383366723272076e-21], [3.9173792250550786e-33, -3.3833667232724983e-21, 4.226186413537494]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.67403197e-12 -1.67403197e-12 -1.67403197e-12  1.56040989e-28
 -5.61619215e-37 -1.94666191e-52]
energy per atom =  -0.02640750457241334
===============================================
==== 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 16:28:37       -0.088912         0.058838
BFGS:    1 16:28:37       -0.089060         0.058491
BFGS:    2 16:28:37       -0.096396         0.040016
BFGS:    3 16:28:37       -0.101254         0.025298
BFGS:    4 16:28:37       -0.104136         0.013579
BFGS:    5 16:28:37       -0.105451         0.004322
BFGS:    6 16:28:37       -0.105625         0.000716
BFGS:    7 16:28:37       -0.105630         0.000047
BFGS:    8 16:28:37       -0.105630         0.000001
BFGS:    9 16:28:37       -0.105630         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.5982189527819788e-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 7.29141503e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.22618641049554, -1.7353980262473026e-32, 2.175628038220913e-32], [-1.4688915608715746e-32, 4.22618641049554, 2.2197741349320727e-17], [-7.6568794071231795e-34, 2.2197741349320745e-17, 4.22618641049554]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.59821895e-11 -2.59821895e-11 -2.59821895e-11 -7.81417288e-28
  1.68485765e-37 -1.54821372e-53]
energy per atom =  -0.02640750457241286
===============================================
==== 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 16:28:39       -0.097702         0.021057
BFGS:    1 16:28:39       -0.097721         0.021043
BFGS:    2 16:28:39       -0.100676         0.018183
BFGS:    3 16:28:39       -0.103118         0.014171
BFGS:    4 16:28:39       -0.104849         0.008638
BFGS:    5 16:28:39       -0.105617         0.001234
BFGS:    6 16:28:39       -0.105630         0.000219
BFGS:    7 16:28:39       -0.105630         0.000004
BFGS:    8 16:28:39       -0.105630         0.000000
BFGS:    9 16:28:39       -0.105630         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.007580155738401e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.47607747e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.82285376e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 9.11426878e-35]]
cellpar =  Cell([[4.226186413740718, 3.314151745246406e-33, 1.9935824818816048e-33], [1.2609967647714448e-32, 4.226186413740718, 6.414148960260586e-18], [8.841735335246593e-34, 6.41414896026059e-18, 4.2261864137407175]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.00758016e-14 -5.00758016e-14 -5.00758016e-14 -1.82441706e-30
  4.04365835e-36  5.95280198e-53]
energy per atom =  -0.02640750457241276
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0