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 17:07:39 -0.102933 0.0052
BFGS: 1 17:07:39 -0.102934 0.0051
BFGS: 2 17:07:39 -0.103163 0.0004
BFGS: 3 17:07:39 -0.103164 0.0000
BFGS: 4 17:07:39 -0.103164 0.0000
BFGS: 5 17:07:39 -0.103164 0.0000
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
1.79421315e-36 4.09625147e-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 17:07:41 -0.086015 0.0596
BFGS: 1 17:07:41 -0.086167 0.0593
BFGS: 2 17:07:41 -0.093614 0.0407
BFGS: 3 17:07:41 -0.098570 0.0259
BFGS: 4 17:07:41 -0.101542 0.0142
BFGS: 5 17:07:41 -0.102939 0.0048
BFGS: 6 17:07:41 -0.103157 0.0008
BFGS: 7 17:07:41 -0.103164 0.0001
BFGS: 8 17:07:41 -0.103164 0.0000
BFGS: 9 17:07:41 -0.103164 0.0000
Minimization converged after 9 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.206752734753385e-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 3.64269554e-34 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 7.28539108e-34]]
cellpar = Cell([[4.229680849286742, 1.6743920208184415e-32, 1.8128873507436265e-33], [1.2680362265208478e-32, 4.229680849286742, -1.6413273354801194e-17], [-4.6302106515476065e-34, -1.6413273354801176e-17, 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 2.52347811e-28
-1.12138322e-37 -4.23361959e-55]
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 17:07:42 -0.095607 0.0205
BFGS: 1 17:07:42 -0.095625 0.0205
BFGS: 2 17:07:42 -0.098498 0.0176
BFGS: 3 17:07:42 -0.100850 0.0135
BFGS: 4 17:07:42 -0.102479 0.0079
BFGS: 5 17:07:42 -0.103160 0.0007
BFGS: 6 17:07:42 -0.103164 0.0001
BFGS: 7 17:07:42 -0.103164 0.0000
BFGS: 8 17:07:42 -0.103164 0.0000
Minimization converged after 8 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.6441899332232545e-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 3.64269551e-34]]
cellpar = Cell([[4.229680876738815, -7.817112287117581e-33, 1.8310220587070173e-33], [-7.281000903566223e-33, 4.229680876738816, 2.2703808600979586e-17], [-1.5707059151717435e-33, 2.2703808600979595e-17, 4.229680876738815]])
forces = [[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]
[0. 0. 0.]]
stress = [1.64418993e-10 1.64418993e-10 1.64418993e-10 6.79898664e-28
1.71010939e-36 1.47700869e-53]
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