element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI24_98_ce_f
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'Si']
representative atom coordinates = [[0. 0. 0.88359933]
[0.28171284 0.71828716 0. ]
[0.86129501 0.25 0.125 ]]
spacegroup = 98
cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]]
=========================================
Step Time Energy fmax
BFGS: 0 18:43:19 -148.496246 5.0461
BFGS: 1 18:43:19 -149.286801 5.0933
BFGS: 2 18:43:19 -150.137825 5.4235
BFGS: 3 18:43:19 -151.101589 2.3161
BFGS: 4 18:43:19 -152.036705 2.2167
BFGS: 5 18:43:19 -152.447328 1.7737
BFGS: 6 18:43:19 -153.107374 0.7276
BFGS: 7 18:43:19 -153.273505 0.5846
BFGS: 8 18:43:20 -153.286923 0.5342
BFGS: 9 18:43:20 -153.301848 0.2437
BFGS: 10 18:43:20 -153.324707 0.2412
BFGS: 11 18:43:20 -153.345221 0.3546
BFGS: 12 18:43:20 -153.351615 0.1824
BFGS: 13 18:43:20 -153.353127 0.1156
BFGS: 14 18:43:20 -153.354338 0.1462
BFGS: 15 18:43:20 -153.357145 0.1965
BFGS: 16 18:43:20 -153.362108 0.3198
BFGS: 17 18:43:20 -153.368781 0.3231
BFGS: 18 18:43:20 -153.373377 0.2513
BFGS: 19 18:43:20 -153.374599 0.1730
BFGS: 20 18:43:20 -153.375266 0.1206
BFGS: 21 18:43:20 -153.376984 0.2085
BFGS: 22 18:43:20 -153.380180 0.3236
BFGS: 23 18:43:20 -153.384688 0.3531
BFGS: 24 18:43:20 -153.388392 0.2373
BFGS: 25 18:43:20 -153.390107 0.0793
BFGS: 26 18:43:20 -153.390571 0.0051
BFGS: 27 18:43:20 -153.390614 0.0006
BFGS: 28 18:43:20 -153.390616 0.0000
BFGS: 29 18:43:20 -153.390616 0.0000
BFGS: 30 18:43:20 -153.390616 0.0000
BFGS: 31 18:43:20 -153.390616 0.0000
BFGS: 32 18:43:20 -153.390616 0.0000
Minimization converged after 32 steps.
Maximum force component: 3.121362398274794e-09 eV/Angstrom
Maximum stress component: 9.848428837347247e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['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 = [[6.15237580e-33 7.16709574e-33 8.71586416e-01]
[5.00000000e-01 5.00000000e-01 3.71586416e-01]
[0.00000000e+00 5.00000000e-01 1.21586416e-01]
[5.00000000e-01 0.00000000e+00 6.21586416e-01]
[5.00000000e-01 2.35298738e-33 8.78413584e-01]
[0.00000000e+00 5.00000000e-01 3.78413584e-01]
[5.00000000e-01 5.00000000e-01 6.28413584e-01]
[0.00000000e+00 0.00000000e+00 1.28413584e-01]
[2.66987152e-01 7.33012848e-01 1.56898420e-16]
[2.33012848e-01 7.66987152e-01 5.00000000e-01]
[2.66987152e-01 7.66987152e-01 2.50000000e-01]
[2.33012848e-01 7.33012848e-01 7.50000000e-01]
[7.66987152e-01 2.33012848e-01 5.00000000e-01]
[7.33012848e-01 2.66987152e-01 1.56898420e-16]
[7.66987152e-01 2.66987152e-01 7.50000000e-01]
[7.33012848e-01 2.33012848e-01 2.50000000e-01]
[8.67583614e-01 2.50000000e-01 1.25000000e-01]
[6.32416386e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 3.67583614e-01 3.75000000e-01]
[7.50000000e-01 1.32416386e-01 8.75000000e-01]
[3.67583614e-01 7.50000000e-01 6.25000000e-01]
[1.32416386e-01 7.50000000e-01 1.25000000e-01]
[2.50000000e-01 8.67583614e-01 8.75000000e-01]
[2.50000000e-01 6.32416386e-01 3.75000000e-01]]
cellpar = Cell([[5.565828251337835, 3.001467912496765e-36, 4.35462528103512e-36], [3.0963334026427046e-36, 5.565828251337841, -2.9377194470296906e-21], [4.455921825145587e-36, -1.891979564770823e-19, 11.515400406844797]])
forces = [[-5.21391387e-30 8.43619037e-30 -5.46867124e-10]
[-2.19533216e-30 9.67106471e-30 -5.46867124e-10]
[ 2.19533216e-30 4.07982813e-30 -5.46867124e-10]
[-2.11612021e-46 1.11803556e-29 -5.46867124e-10]
[-3.29299823e-30 -9.53385645e-30 5.46867124e-10]
[ 7.13482951e-30 -1.07687308e-29 5.46867124e-10]
[-3.43020649e-31 -4.09697916e-30 5.46867124e-10]
[ 5.48833039e-31 -1.00826895e-29 5.46867124e-10]
[-2.01470124e-10 2.01470124e-10 2.16467364e-30]
[ 2.01470124e-10 -2.01470124e-10 1.06338657e-31]
[-2.01470124e-10 -2.01470124e-10 -2.16467364e-30]
[ 2.01470124e-10 2.01470124e-10 -1.06338657e-31]
[-2.01470124e-10 2.01470124e-10 2.16467364e-30]
[ 2.01470124e-10 -2.01470124e-10 1.06338657e-31]
[-2.01470124e-10 -2.01470124e-10 -1.02916749e-30]
[ 2.01470124e-10 2.01470124e-10 -1.06338657e-31]
[-3.12136240e-09 -1.68324797e-45 -2.44210978e-45]
[ 3.12136240e-09 1.68324797e-45 2.44210978e-45]
[-1.73644932e-45 -3.12136240e-09 1.64749730e-30]
[ 1.73644932e-45 3.12136240e-09 -1.64749730e-30]
[-3.12136240e-09 -1.68324797e-45 -2.44210978e-45]
[ 3.12136240e-09 1.68324797e-45 2.44210978e-45]
[-1.73644932e-45 -3.12136240e-09 1.64749730e-30]
[ 1.73644932e-45 3.12136240e-09 -1.64749730e-30]]
stress = [-9.84842884e-11 -9.84842884e-11 2.73939298e-11 1.55263973e-26
-6.15405812e-33 -3.65172246e-48]
energy per atom = -6.295269053116665
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0