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_1958MedCutoff_Ne__MO_160637895352_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 16:28:35       -0.102933         0.005163
BFGS:    1 16:28:35       -0.102934         0.005149
BFGS:    2 16:28:35       -0.103163         0.000357
BFGS:    3 16:28:35       -0.103164         0.000027
BFGS:    4 16:28:35       -0.103164         0.000000
BFGS:    5 16:28:35       -0.103164         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.931476151168211e-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([[4.229680855390745, -2.1236115089312214e-34, 6.911535724063196e-33], [4.857289221599442e-34, 4.229680855390745, -2.580871310622149e-20], [8.373455177839848e-33, -2.5808713106220273e-20, 4.229680855390745]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.93147615e-12 -3.93147615e-12 -3.93147615e-12 -9.05962793e-28
  7.84968255e-37  1.79211002e-52]
energy per atom =  -0.02579100382191371
===============================================
==== 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       -0.086015         0.059617
BFGS:    1 16:28:37       -0.086167         0.059264
BFGS:    2 16:28:38       -0.093614         0.040723
BFGS:    3 16:28:38       -0.098570         0.025920
BFGS:    4 16:28:38       -0.101542         0.014151
BFGS:    5 16:28:38       -0.102939         0.004848
BFGS:    6 16:28:38       -0.103157         0.000819
BFGS:    7 16:28:38       -0.103164         0.000061
BFGS:    8 16:28:38       -0.103164         0.000001
BFGS:    9 16:28:38       -0.103164         0.000000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.2067527347533874e-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 1.36601083e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.229680849286742, 1.4643046102323359e-33, -5.989343621718587e-35], [3.935370118760133e-34, 4.229680849286742, -2.749983044903899e-18], [-1.1120618301248456e-33, -2.749983044903898e-18, 4.229680849286742]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.20675273e-11 -5.20675273e-11 -5.20675273e-11  9.17251296e-28
 -3.92484128e-37 -9.72119903e-54]
energy per atom =  -0.025791003821913593
===============================================
==== 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 16:28:40       -0.095607         0.020471
BFGS:    1 16:28:40       -0.095625         0.020457
BFGS:    2 16:28:40       -0.098498         0.017616
BFGS:    3 16:28:40       -0.100850         0.013520
BFGS:    4 16:28:40       -0.102479         0.007926
BFGS:    5 16:28:40       -0.103160         0.000689
BFGS:    6 16:28:40       -0.103164         0.000138
BFGS:    7 16:28:40       -0.103164         0.000002
BFGS:    8 16:28:40       -0.103164         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6441899506176096e-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 7.28539103e-34]]
cellpar =  Cell([[4.229680876738815, -6.143862690250179e-33, 1.2822431628898524e-33], [-6.912196348465853e-33, 4.229680876738816, 2.2654253327570347e-17], [-1.2528211512423105e-33, 2.2654253327570354e-17, 4.229680876738815]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [1.64418995e-10 1.64418995e-10 1.64418995e-10 2.43041723e-28
 7.28899086e-37 5.06122876e-54]
energy per atom =  -0.025791003821913766
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0