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:
Morse_Shifted_Glyde_1970_Ne__MO_169434419764_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       -0.108557         0.022673
BFGS:    1 15:29:45       -0.108579         0.022580
BFGS:    2 15:29:45       -0.110965         0.009705
BFGS:    3 15:29:45       -0.111600         0.001748
BFGS:    4 15:29:45       -0.111624         0.000179
BFGS:    5 15:29:45       -0.111624         0.000004
BFGS:    6 15:29:45       -0.111624         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.5334334496767897e-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 4.47936442e-35]]
cellpar =  Cell([[4.299560753427767, 1.9340763359450202e-33, 4.056395264307334e-34], [-1.85627029336954e-33, 4.299560753427767, 1.9196246195787016e-18], [6.02276465924777e-35, 1.919624619578702e-18, 4.299560753427767]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.53343345e-10 -4.53343345e-10 -4.53343345e-10 -2.84887673e-26
 -1.73636513e-36 -5.47426846e-53]
energy per atom =  -0.02790595433341712
===============================================
==== 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       -0.074692         0.101275
BFGS:    1 15:29:46       -0.075130         0.100454
BFGS:    2 15:29:46       -0.088202         0.074647
BFGS:    3 15:29:46       -0.097747         0.053300
BFGS:    4 15:29:46       -0.104380         0.035721
BFGS:    5 15:29:46       -0.108622         0.021329
BFGS:    6 15:29:46       -0.110913         0.009627
BFGS:    7 15:29:46       -0.111598         0.001715
BFGS:    8 15:29:47       -0.111624         0.000181
BFGS:    9 15:29:47       -0.111624         0.000004
BFGS:   10 15:29:47       -0.111624         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.296705745308816e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ne', 'Ne', 'Ne', 'Ne']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [3.18277985e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[4.299560745029075, -1.680206718005009e-32, -8.032241392494315e-34], [-1.8128632858136885e-32, 4.299560745029075, -2.3392604951016683e-17], [1.5408329146194883e-33, -2.3392604951016686e-17, 4.299560745029075]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-5.29670575e-10 -5.29670575e-10 -5.29670575e-10  3.76339814e-28
  1.08522821e-37 -6.05163582e-55]
energy per atom =  -0.027905954333417166
===============================================
==== 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       -0.106660         0.020722
BFGS:    1 15:29:48       -0.106678         0.020693
BFGS:    2 15:29:48       -0.109386         0.015129
BFGS:    3 15:29:48       -0.111126         0.007761
BFGS:    4 15:29:48       -0.111600         0.001864
BFGS:    5 15:29:48       -0.111624         0.000196
BFGS:    6 15:29:48       -0.111624         0.000004
BFGS:    7 15:29:48       -0.111624         0.000000
BFGS:    8 15:29:48       -0.111624         0.000000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.5355806475774652e-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 4.47936436e-35 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.47936436e-35]]
cellpar =  Cell([[4.299560803314346, 4.504350505416884e-34, -5.997468573347599e-34], [7.060665970160056e-33, 4.299560803314346, 2.6440899117544734e-18], [9.9062279704744e-34, 2.6440899117544734e-18, 4.299560803314346]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 2.53558065e-14  2.53558065e-14  2.53558065e-14 -3.26476760e-31
  4.34091272e-37 -4.79204993e-54]
energy per atom =  -0.027905954333417318
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0