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 17:06:27       -0.095185        0.0074
BFGS:    1 17:06:27       -0.095187        0.0074
BFGS:    2 17:06:27       -0.095652        0.0007
BFGS:    3 17:06:27       -0.095657        0.0001
BFGS:    4 17:06:27       -0.095657        0.0000
BFGS:    5 17:06:27       -0.095657        0.0000
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  9.30026560e-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 17:06:28       -0.076755        0.0626
BFGS:    1 17:06:28       -0.076922        0.0622
BFGS:    2 17:06:28       -0.084793        0.0434
BFGS:    3 17:06:28       -0.090139        0.0284
BFGS:    4 17:06:28       -0.093468        0.0164
BFGS:    5 17:06:28       -0.095194        0.0070
BFGS:    6 17:06:28       -0.095639        0.0013
BFGS:    7 17:06:28       -0.095657        0.0001
BFGS:    8 17:06:28       -0.095657        0.0000
BFGS:    9 17:06:28       -0.095657        0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.445398070223362e-10 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 7.26071359e-34]]
cellpar =  Cell([[4.244056556237827, -1.7838861316302233e-32, 2.595184978842165e-32], [-4.6432979822882746e-32, 4.244056556237827, 3.552048436300588e-17], [2.5658467958375594e-32, 3.55204843630059e-17, 4.244056556237826]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.44539807e-10 -4.44539807e-10 -4.44539807e-10  1.22983398e-25
 -4.18426778e-57 -1.30849456e-57]
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 17:06:30       -0.089199        0.0190
BFGS:    1 17:06:30       -0.089214        0.0190
BFGS:    2 17:06:30       -0.091842        0.0159
BFGS:    3 17:06:30       -0.093925        0.0116
BFGS:    4 17:06:30       -0.095265        0.0061
BFGS:    5 17:06:30       -0.095637        0.0015
BFGS:    6 17:06:30       -0.095657        0.0002
BFGS:    7 17:06:30       -0.095657        0.0000
BFGS:    8 17:06:30       -0.095657        0.0000
BFGS:    9 17:06:30       -0.095657        0.0000
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 3.17656215e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.72276756e-34]]
cellpar =  Cell([[4.2440566157621005, -5.338776961631233e-33, -3.014492020573827e-33], [-1.0713710202805694e-32, 4.2440566157621005, 2.846573367478145e-18], [-1.4819428647497133e-32, 2.846573367478159e-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 -2.91374434e-29
 -3.89829732e-37  1.34017686e-52]
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