element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP36_181_fhij_k
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8591', '1.9825196', '0.80320827', '0.8165556', '0.81232594', '0.60639', '0.59502244', '0.77236726', '0.45096384']
model name:
Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'O', 'Si']
representative atom coordinates = [[0.5 0. 0.80320827]
[0.8165556 0. 0.5 ]
[0.81232594 0.62465188 0. ]
[0.60639 0.21278 0.5 ]
[0.59502244 0.77236726 0.45096384]]
spacegroup = 181
cell = [[6.8591, 0, 0], [-3.42955, 5.9401548470978, 0], [0, 0, 13.5983]]
=========================================
Step Time Energy fmax
BFGS: 0 16:33:41 -230.021328 3.390394
BFGS: 1 16:33:41 -231.745752 1.227836
BFGS: 2 16:33:41 -232.205067 1.206299
BFGS: 3 16:33:41 -232.702075 1.026078
BFGS: 4 16:33:41 -233.076238 1.083142
BFGS: 5 16:33:41 -233.356410 0.650669
BFGS: 6 16:33:42 -233.468073 0.559070
BFGS: 7 16:33:42 -233.564210 0.556328
BFGS: 8 16:33:42 -233.645141 0.435525
BFGS: 9 16:33:42 -233.706541 0.303407
BFGS: 10 16:33:42 -233.722687 0.172779
BFGS: 11 16:33:42 -233.726464 0.162880
BFGS: 12 16:33:42 -233.728484 0.153377
BFGS: 13 16:33:42 -233.733329 0.127754
BFGS: 14 16:33:42 -233.737268 0.134392
BFGS: 15 16:33:42 -233.740944 0.122775
BFGS: 16 16:33:42 -233.745041 0.138816
BFGS: 17 16:33:42 -233.752870 0.182443
BFGS: 18 16:33:42 -233.762491 0.225132
BFGS: 19 16:33:42 -233.766426 1.056459
BFGS: 20 16:33:42 -233.777558 0.716662
BFGS: 21 16:33:42 -233.790071 0.184753
BFGS: 22 16:33:42 -233.797655 0.124977
BFGS: 23 16:33:42 -233.800844 0.105728
BFGS: 24 16:33:42 -233.802115 0.099629
BFGS: 25 16:33:42 -233.805081 0.091136
BFGS: 26 16:33:42 -233.808049 0.204073
BFGS: 27 16:33:42 -233.810284 0.097842
BFGS: 28 16:33:42 -233.811626 0.102702
BFGS: 29 16:33:42 -233.812137 0.105352
BFGS: 30 16:33:42 -233.813065 0.106238
BFGS: 31 16:33:42 -233.815142 0.160985
BFGS: 32 16:33:42 -233.818073 0.170936
BFGS: 33 16:33:42 -233.821180 0.174519
BFGS: 34 16:33:42 -233.824237 0.173714
BFGS: 35 16:33:42 -233.826978 0.169385
BFGS: 36 16:33:42 -233.829123 0.161837
BFGS: 37 16:33:42 -233.830416 0.150606
BFGS: 38 16:33:42 -233.830784 0.142838
BFGS: 39 16:33:42 -233.831208 0.134210
BFGS: 40 16:33:42 -233.824934 1.108316
BFGS: 41 16:33:42 -233.831433 0.110347
BFGS: 42 16:33:42 -233.831513 0.010542
BFGS: 43 16:33:42 -233.831529 0.007054
BFGS: 44 16:33:42 -233.831532 0.003573
BFGS: 45 16:33:42 -233.831533 0.000467
BFGS: 46 16:33:42 -233.831533 0.000130
BFGS: 47 16:33:42 -233.831533 0.000062
BFGS: 48 16:33:42 -233.831533 0.000006
BFGS: 49 16:33:42 -233.831533 0.000000
BFGS: 50 16:33:42 -233.831533 0.000000
BFGS: 51 16:33:42 -233.831533 0.000000
Minimization converged after 51 steps.
Maximum force component: 2.4809232541274434e-09 eV/Angstrom
Maximum stress component: 3.131696820427859e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[5.00000000e-01 0.00000000e+00 8.12241964e-01]
[1.00000000e+00 5.00000000e-01 1.45575297e-01]
[5.00000000e-01 5.00000000e-01 4.78908630e-01]
[1.00000000e+00 5.00000000e-01 5.21091370e-01]
[5.00000000e-01 3.38268847e-33 1.87758036e-01]
[5.00000000e-01 5.00000000e-01 8.54424703e-01]
[8.01841394e-01 1.70774806e-32 5.00000000e-01]
[1.00000000e+00 8.01841394e-01 8.33333333e-01]
[1.98158606e-01 1.98158606e-01 1.66666667e-01]
[1.98158606e-01 0.00000000e+00 5.00000000e-01]
[1.00000000e+00 1.98158606e-01 8.33333333e-01]
[8.01841394e-01 8.01841394e-01 1.66666667e-01]
[8.22955435e-01 6.45910870e-01 1.33737376e-32]
[3.54089130e-01 1.77044565e-01 3.33333333e-01]
[8.22955435e-01 1.77044565e-01 6.66666667e-01]
[1.77044565e-01 3.54089130e-01 0.00000000e+00]
[6.45910870e-01 8.22955435e-01 3.33333333e-01]
[1.77044565e-01 8.22955435e-01 6.66666667e-01]
[5.85241012e-01 1.70482024e-01 5.00000000e-01]
[8.29517976e-01 4.14758988e-01 8.33333333e-01]
[5.85241012e-01 4.14758988e-01 1.66666667e-01]
[4.14758988e-01 8.29517976e-01 5.00000000e-01]
[1.70482024e-01 5.85241012e-01 8.33333333e-01]
[4.14758988e-01 5.85241012e-01 1.66666667e-01]
[5.94794995e-01 7.67108533e-01 4.48219669e-01]
[2.32891467e-01 8.27686462e-01 7.81553003e-01]
[1.72313538e-01 4.05205005e-01 1.14886336e-01]
[4.05205005e-01 2.32891467e-01 4.48219669e-01]
[7.67108533e-01 1.72313538e-01 7.81553003e-01]
[8.27686462e-01 5.94794995e-01 1.14886336e-01]
[7.67108533e-01 5.94794995e-01 8.85113664e-01]
[8.27686462e-01 2.32891467e-01 5.51780331e-01]
[4.05205005e-01 1.72313538e-01 2.18446997e-01]
[2.32891467e-01 4.05205005e-01 8.85113664e-01]
[1.72313538e-01 7.67108533e-01 5.51780331e-01]
[5.94794995e-01 8.27686462e-01 2.18446997e-01]]
cellpar = Cell([[6.771645579607713, -1.3246551559157022e-18, 7.29818564887232e-37], [-3.3858227898038566, 5.864417097364871, 8.72059488680681e-36], [-2.327504630019916e-36, -2.2244943316850647e-36, 13.909830852075089]])
forces = [[-4.45157205e-31 -2.31310469e-30 -4.32126351e-11]
[-2.22578603e-31 3.85517448e-31 -4.32126351e-11]
[-8.90314410e-31 -1.54206979e-30 -4.32126351e-11]
[-3.56125764e-30 3.08413959e-30 4.32126351e-11]
[-1.33547162e-30 7.71034897e-31 4.32126351e-11]
[ 2.89352183e-30 1.15655235e-30 4.32126351e-11]
[-1.64021427e-09 3.18542182e-28 -2.28602537e-31]
[ 8.20107134e-10 -1.42046722e-09 -1.37161522e-30]
[ 8.20107134e-10 1.42046722e-09 2.28905999e-45]
[ 1.64021427e-09 -3.22397357e-28 1.76775174e-46]
[-8.20107134e-10 1.42046722e-09 9.14410146e-31]
[-8.20107134e-10 -1.42046722e-09 -1.82882029e-30]
[-1.83539445e-26 5.05426058e-10 -2.28602537e-30]
[-4.37711806e-10 -2.52713029e-10 -3.65764059e-30]
[ 4.37711806e-10 -2.52713029e-10 -5.48646088e-30]
[ 1.83539445e-26 -5.05426058e-10 1.14301268e-30]
[ 4.37711806e-10 2.52713029e-10 4.38692751e-46]
[-4.37711806e-10 2.52713029e-10 7.31528117e-30]
[ 5.79725994e-26 2.48092325e-09 -1.82882029e-30]
[-2.14854256e-09 -1.24046163e-09 -9.14410146e-31]
[ 2.14854256e-09 -1.24046163e-09 -1.82882029e-30]
[-2.64767753e-25 -2.48092325e-09 -9.14410146e-31]
[ 2.14854256e-09 1.24046163e-09 2.15335761e-45]
[-2.14854256e-09 1.24046163e-09 1.69023643e-45]
[-6.99196744e-10 8.52016025e-10 7.88114254e-10]
[-3.88269150e-10 -1.03153016e-09 7.88114254e-10]
[ 1.08746589e-09 1.79514130e-10 7.88114254e-10]
[ 6.99196744e-10 -8.52016025e-10 7.88114254e-10]
[ 3.88269150e-10 1.03153016e-09 7.88114254e-10]
[-1.08746589e-09 -1.79514130e-10 7.88114254e-10]
[ 1.08746589e-09 -1.79514130e-10 -7.88114254e-10]
[-6.99196744e-10 -8.52016025e-10 -7.88114254e-10]
[-3.88269150e-10 1.03153016e-09 -7.88114254e-10]
[-1.08746589e-09 1.79514130e-10 -7.88114254e-10]
[ 6.99196744e-10 8.52016025e-10 -7.88114254e-10]
[ 3.88269150e-10 -1.03153016e-09 -7.88114254e-10]]
stress = [ 3.13169682e-11 3.13169682e-11 1.40233774e-11 2.26193164e-46
8.78755729e-47 -3.89230714e-27]
energy per atom = -6.495320350060556
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_hP36_181_fhij_k, while relaxed is A2B_hP36_181_fgij_k. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.