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:
Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
==== 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 10:50:37 -295.420935 0.8354
BFGS: 1 10:50:37 -295.508650 0.7627
BFGS: 2 10:50:37 -295.821271 0.5004
BFGS: 3 10:50:37 -296.023296 0.4654
BFGS: 4 10:50:37 -296.140807 0.3946
BFGS: 5 10:50:37 -296.178565 0.2948
BFGS: 6 10:50:37 -296.180681 0.2807
BFGS: 7 10:50:37 -296.195010 0.1781
BFGS: 8 10:50:37 -296.203912 0.0806
BFGS: 9 10:50:37 -296.206122 0.0753
BFGS: 10 10:50:37 -296.206629 0.0691
BFGS: 11 10:50:37 -296.207068 0.0624
BFGS: 12 10:50:37 -296.207795 0.0687
BFGS: 13 10:50:37 -296.209356 0.0700
BFGS: 14 10:50:37 -296.211900 0.0560
BFGS: 15 10:50:37 -296.213912 0.0257
BFGS: 16 10:50:37 -296.214531 0.0092
BFGS: 17 10:50:37 -296.214555 0.0017
BFGS: 18 10:50:37 -296.214567 0.0001
BFGS: 19 10:50:37 -296.214575 0.0000
BFGS: 20 10:50:37 -296.214574 0.0000
BFGS: 21 10:50:37 -296.214572 0.0000
BFGS: 22 10:50:37 -296.214574 0.0000
BFGS: 23 10:50:37 -296.214573 0.0000
BFGS: 24 10:50:37 -296.214573 0.0000
BFGS: 25 10:50:37 -296.214573 0.0000
BFGS: 26 10:50:37 -296.214573 0.0000
Minimization converged after 26 steps.
Maximum force component: 2.929275909288332e-09 eV/Angstrom
Maximum stress component: 2.905920478759715e-10 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 0.00000000e+00 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[1.37088814e-33 5.00000000e-01 7.50000000e-01]
[1.69526680e-34 0.00000000e+00 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]
[7.49999996e-01 2.49999996e-01 1.01187265e-34]
[2.50000004e-01 7.50000004e-01 0.00000000e+00]
[7.50000004e-01 7.49999996e-01 8.09498122e-35]
[2.49999996e-01 2.50000004e-01 0.00000000e+00]
[2.50000004e-01 2.49999996e-01 5.00000000e-01]
[7.49999996e-01 7.50000004e-01 5.00000000e-01]
[2.49999996e-01 7.49999996e-01 5.00000000e-01]
[7.50000004e-01 2.50000004e-01 5.00000000e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.07933083e-34]]
cellpar = Cell([[5.046972067349164, -2.6020962546560814e-36, -5.504651517839491e-32], [-2.0575946417758445e-36, 5.046972067349165, 1.4821653574346382e-18], [-6.22723640016786e-33, 1.9320527623898377e-18, 7.137496279771883]])
forces = [[ 3.11043668e-32 -1.55521834e-32 -1.59457287e-31]
[-4.55742400e-65 1.41397934e-50 5.22360077e-32]
[ 6.22087337e-32 -3.11043668e-32 -1.75952868e-31]
[ 1.55521834e-32 -8.01832815e-69 -1.69625171e-64]
[ 1.86134791e-63 -5.77498931e-49 -2.13342852e-30]
[ 6.14052918e-64 -1.90515111e-49 -7.03811472e-31]
[-3.11043668e-32 9.52575557e-50 3.51905736e-31]
[-3.11043668e-32 1.71642401e-49 6.34090862e-31]
[ 2.92927591e-09 2.92927591e-09 8.60252686e-28]
[-2.92927591e-09 -2.92927591e-09 -8.60252686e-28]
[-2.92927591e-09 2.92927591e-09 8.60252686e-28]
[ 2.92927591e-09 -2.92927591e-09 -8.60252686e-28]
[-2.92927591e-09 2.92927591e-09 8.60252686e-28]
[ 2.92927591e-09 -2.92927591e-09 -8.60252686e-28]
[ 2.92927591e-09 2.92927591e-09 8.60252686e-28]
[-2.92927591e-09 -2.92927591e-09 -8.60252686e-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 = [ 2.90592048e-10 2.90592048e-10 2.03091111e-10 2.05058764e-26
-4.10605639e-33 -1.17876653e-48]
energy per atom = -14.810728643452967
===============================================
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.