element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_tI20_140_b_ah_c
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0809', '1.4329351', '0.77677747']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'O', 'O', 'Si']
representative atom coordinates = [[0. 0.5 0.25 ]
[0. 0. 0.25 ]
[0.77677747 0.27677747 0. ]
[0. 0. 0. ]]
spacegroup = 140
cell = [[5.0809, 0, 0], [0, 5.0809, 0], [0, 0, 7.2806]]
=========================================
Step Time Energy fmax
BFGS: 0 13:16:08 -179.002035 7.659341
BFGS: 1 13:16:09 -180.296360 7.567516
BFGS: 2 13:16:09 -181.499602 7.449827
BFGS: 3 13:16:10 -182.626783 7.309667
BFGS: 4 13:16:11 -183.687493 7.149014
BFGS: 5 13:16:11 -184.688155 6.969018
BFGS: 6 13:16:12 -185.633213 6.770307
BFGS: 7 13:16:14 -186.525938 6.553153
BFGS: 8 13:16:14 -187.371657 6.320221
BFGS: 9 13:16:15 -188.169440 6.065602
BFGS: 10 13:16:15 -188.919272 5.792072
BFGS: 11 13:16:16 -189.622110 5.511511
BFGS: 12 13:16:17 -190.277041 5.198714
BFGS: 13 13:16:17 -190.885144 4.865240
BFGS: 14 13:16:17 -191.446634 4.522474
BFGS: 15 13:16:17 -191.962044 4.172405
BFGS: 16 13:16:17 -192.428861 3.771764
BFGS: 17 13:16:17 -192.848246 3.346841
BFGS: 18 13:16:17 -193.216770 2.896140
BFGS: 19 13:16:17 -193.532612 2.417790
BFGS: 20 13:16:18 -193.794719 1.922182
BFGS: 21 13:16:18 -193.999497 1.382820
BFGS: 22 13:16:18 -194.143210 0.809656
BFGS: 23 13:16:18 -194.221188 0.258913
BFGS: 24 13:16:18 -194.234014 0.145975
BFGS: 25 13:16:19 -194.235003 0.125997
BFGS: 26 13:16:19 -194.237404 0.001129
BFGS: 27 13:16:19 -194.237404 0.000733
BFGS: 28 13:16:20 -194.237404 0.000662
BFGS: 29 13:16:20 -194.237404 0.000097
BFGS: 30 13:16:20 -194.237404 0.000012
BFGS: 31 13:16:20 -194.237404 0.000000
BFGS: 32 13:16:20 -194.237404 0.000000
BFGS: 33 13:16:20 -194.237404 0.000000
Minimization converged after 33 steps.
Maximum force component: 6.117595088817567e-11 eV/Angstrom
Maximum stress component: 4.5573170391226915e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 3.81358425e-33 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[2.50520801e-33 5.00000000e-01 7.50000000e-01]
[0.00000000e+00 3.81358425e-33 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[2.50191660e-33 0.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 0.00000000e+00]
[7.50000000e-01 7.50000000e-01 0.00000000e+00]
[2.50000000e-01 2.50000000e-01 0.00000000e+00]
[2.50000000e-01 2.50000000e-01 5.00000000e-01]
[7.50000000e-01 7.50000000e-01 5.00000000e-01]
[2.50000000e-01 7.50000000e-01 5.00000000e-01]
[7.50000000e-01 2.50000000e-01 5.00000000e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.64523872e-49 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 8.98870428e-34]]
cellpar = Cell([[4.848175952740895, 5.158221289695427e-36, -8.89727332201941e-33], [5.5366126973219854e-36, 4.8481759527409, 6.529931628107516e-17], [1.941002010936895e-32, 9.512138424825032e-17, 6.856356185113764]])
forces = [[ 4.78630427e-64 1.19516765e-31 1.69022230e-31]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.19759973e-64 1.19516765e-31 4.22555574e-32]
[-1.19623485e-64 -5.86230791e-49 -4.22555574e-32]
[ 7.46979779e-33 7.94749827e-69 -1.37084201e-65]
[-1.49395956e-32 -2.98791912e-32 -4.02438107e-49]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.49395956e-32 8.79346187e-49 6.33833361e-32]
[ 6.11759509e-11 6.11759509e-11 8.23969222e-28]
[-6.11759509e-11 -6.11759509e-11 -8.23990349e-28]
[-6.11759509e-11 6.11759509e-11 8.23990349e-28]
[ 6.11759509e-11 -6.11759509e-11 -8.23969222e-28]
[-6.11759509e-11 6.11759509e-11 8.23990349e-28]
[ 6.11759509e-11 -6.11759509e-11 -8.23968231e-28]
[ 6.11759509e-11 6.11759509e-11 8.23969222e-28]
[-6.11759509e-11 -6.11759509e-11 -8.23992330e-28]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [ 4.39552206e-11 4.39552206e-11 -4.55731704e-11 -1.38551375e-26
-3.70807676e-34 -6.82092465e-50]
energy per atom = -9.71187022317395
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3C_tI20_140_b_ah_c, while relaxed is AB3C_cP5_221_a_c_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.