element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_cI40_204_ab_g_c
Parameter names:
['a', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.2168', '0.2596722', '0.76000304']
model name:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Ca', 'O', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.5 0.5 ]
[0. 0.2596722 0.76000304]
[0.25 0.25 0.25 ]]
spacegroup = 204
cell = [[7.2168, 0, 0], [0, 7.2168, 0], [0, 0, 7.2168]]
=========================================
Step Time Energy fmax
BFGS: 0 14:19:22 -591.564055 0.5643
BFGS: 1 14:19:22 -591.633519 0.5580
BFGS: 2 14:19:22 -591.962398 0.5115
BFGS: 3 14:19:23 -592.162184 0.4555
BFGS: 4 14:19:23 -592.261706 0.3920
BFGS: 5 14:19:23 -592.287671 0.3371
BFGS: 6 14:19:23 -592.295604 0.3198
BFGS: 7 14:19:23 -592.331844 0.2510
BFGS: 8 14:19:23 -592.365967 0.1818
BFGS: 9 14:19:23 -592.396389 0.1138
BFGS: 10 14:19:23 -592.419481 0.0869
BFGS: 11 14:19:23 -592.428686 0.0328
BFGS: 12 14:19:23 -592.429189 0.0142
BFGS: 13 14:19:23 -592.429194 0.0004
BFGS: 14 14:19:24 -592.429179 0.0001
BFGS: 15 14:19:25 -592.429182 0.0000
BFGS: 16 14:19:25 -592.429181 0.0000
BFGS: 17 14:19:25 -592.429170 0.0000
BFGS: 18 14:19:25 -592.429169 0.0000
BFGS: 19 14:19:25 -592.429169 0.0000
Minimization converged after 19 steps.
Maximum force component: 1.6666764190643459e-09 eV/Angstrom
Maximum stress component: 3.321473498953657e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[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 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[0.00000000e+00 2.50000000e-01 7.50000000e-01]
[8.14886009e-37 7.50000000e-01 7.50000000e-01]
[0.00000000e+00 2.50000000e-01 2.50000000e-01]
[0.00000000e+00 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 0.00000000e+00 2.50000000e-01]
[7.50000000e-01 6.26807872e-37 7.50000000e-01]
[2.50000000e-01 1.52569386e-37 2.50000000e-01]
[2.50000000e-01 0.00000000e+00 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 0.00000000e+00]
[7.50000000e-01 7.50000000e-01 2.72480229e-37]
[2.50000000e-01 2.50000000e-01 1.72286320e-37]
[7.50000000e-01 2.50000000e-01 7.82438427e-38]
[5.00000000e-01 7.50000000e-01 2.50000000e-01]
[5.00000000e-01 2.50000000e-01 2.50000000e-01]
[5.00000000e-01 7.50000000e-01 7.50000000e-01]
[5.00000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 5.00000000e-01 7.50000000e-01]
[7.50000000e-01 5.00000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 5.00000000e-01]
[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]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar = Cell([[7.137495258162876, 2.061943755153512e-38, 0.0], [-1.2126950862195508e-37, 7.137495258162876, 0.0], [0.0, 0.0, 7.137495258162876]])
forces = [[ 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]
[ 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]
[-9.38056657e-48 5.52107040e-10 1.66667642e-09]
[ 9.38056657e-48 -5.52107040e-10 1.66667642e-09]
[ 2.34603790e-31 5.52107040e-10 -1.66667642e-09]
[ 9.38056657e-48 -5.52107040e-10 -1.66667642e-09]
[ 1.66667642e-09 4.81484458e-48 5.52107040e-10]
[ 1.66667642e-09 4.81484458e-48 -5.52107040e-10]
[-1.66667642e-09 2.34603790e-31 5.52107040e-10]
[-1.66667642e-09 -4.81484458e-48 -5.52107040e-10]
[ 5.52107040e-10 1.66667642e-09 0.00000000e+00]
[-5.52107040e-10 1.66667642e-09 0.00000000e+00]
[ 5.52107040e-10 -1.66667642e-09 1.17301895e-31]
[-5.52107040e-10 -1.66667642e-09 -1.17301895e-31]
[-9.38056657e-48 5.52107040e-10 1.66667642e-09]
[ 9.38056657e-48 -5.52107040e-10 1.66667642e-09]
[ 2.93254738e-31 5.52107040e-10 -1.66667642e-09]
[ 9.38056657e-48 -5.52107040e-10 -1.66667642e-09]
[ 1.66667642e-09 4.81484458e-48 5.52107040e-10]
[ 1.66667642e-09 4.81484458e-48 -5.52107040e-10]
[-1.66667642e-09 3.51905686e-31 5.52107040e-10]
[-1.66667642e-09 -4.81484458e-48 -5.52107040e-10]
[ 5.52107040e-10 1.66667642e-09 0.00000000e+00]
[-5.52107040e-10 1.66667642e-09 -2.93254738e-32]
[ 5.52107040e-10 -1.66667642e-09 1.17301895e-31]
[-5.52107040e-10 -1.66667642e-09 -1.17301895e-31]
[ 3.98826444e-30 7.03811371e-30 -9.38415162e-31]
[ 4.69207581e-31 -6.62755708e-30 -1.64222653e-30]
[ 3.51905686e-30 7.03811371e-31 -4.92667960e-30]
[-6.56890613e-30 4.34017012e-30 1.40762274e-30]
[-7.03811371e-31 -6.62755708e-30 -3.75366065e-30]
[ 1.29032085e-30 9.14954783e-30 -2.93254738e-31]
[-3.31377854e-30 5.27858528e-31 2.81524549e-30]
[ 5.63049097e-30 -6.92081182e-30 4.69207581e-31]]
stress = [-3.32147350e-10 -3.32147350e-10 -3.32147350e-10 0.00000000e+00
0.00000000e+00 1.54849129e-32]
energy per atom = -14.810729216177435
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB3C_cI40_204_ab_g_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.