element(s):
['Si']
AFLOW prototype label:
A_cP46_223_cik
Parameter names:
['a', 'x2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.227', '0.68367841', '0.30783925', '0.1171895']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si']
representative atom coordinates = [[0.25 0. 0.5 ]
[0.68367841 0.68367841 0.68367841]
[0. 0.30783925 0.1171895 ]]
spacegroup = 223
cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]]
=========================================
Step Time Energy fmax
BFGS: 0 17:38:22 -205.351011 0.741085
BFGS: 1 17:38:22 -205.393405 0.729495
BFGS: 2 17:38:23 -205.524781 0.678491
BFGS: 3 17:38:24 -205.599736 0.631490
BFGS: 4 17:38:24 -205.658257 0.588123
BFGS: 5 17:38:26 -205.716312 0.547438
BFGS: 6 17:38:27 -205.777294 0.508593
BFGS: 7 17:38:28 -205.840967 0.471041
BFGS: 8 17:38:28 -205.906317 0.434433
BFGS: 9 17:38:28 -205.972251 0.398539
BFGS: 10 17:38:29 -206.037742 0.385903
BFGS: 11 17:38:29 -206.101850 0.370733
BFGS: 12 17:38:29 -206.163714 0.351356
BFGS: 13 17:38:30 -206.222532 0.328321
BFGS: 14 17:38:30 -206.277551 0.302004
BFGS: 15 17:38:30 -206.328052 0.272653
BFGS: 16 17:38:30 -206.373343 0.240416
BFGS: 17 17:38:31 -206.412744 0.205347
BFGS: 18 17:38:31 -206.445570 0.167390
BFGS: 19 17:38:31 -206.471100 0.126336
BFGS: 20 17:38:32 -206.488518 0.081735
BFGS: 21 17:38:32 -206.496702 0.033638
BFGS: 22 17:38:32 -206.497298 0.020061
BFGS: 23 17:38:33 -206.497573 0.010621
BFGS: 24 17:38:33 -206.497730 0.002576
BFGS: 25 17:38:33 -206.497744 0.000754
BFGS: 26 17:38:34 -206.497745 0.000421
BFGS: 27 17:38:34 -206.497745 0.000254
BFGS: 28 17:38:35 -206.497745 0.000064
BFGS: 29 17:38:35 -206.497745 0.000019
BFGS: 30 17:38:35 -206.497745 0.000006
BFGS: 31 17:38:36 -206.497745 0.000003
BFGS: 32 17:38:36 -206.497745 0.000001
BFGS: 33 17:38:37 -206.497745 0.000000
BFGS: 34 17:38:37 -206.497745 0.000000
Minimization converged after 34 steps.
Maximum force component: 5.897266583019567e-09 eV/Angstrom
Maximum stress component: 1.1174582671742465e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[2.50000000e-01 7.70125484e-35 5.00000000e-01]
[7.50000000e-01 2.88797057e-34 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 3.85062742e-35]
[5.00000000e-01 7.50000000e-01 4.04315879e-34]
[2.51947623e-36 5.00000000e-01 2.50000000e-01]
[2.52871549e-34 5.00000000e-01 7.50000000e-01]
[6.83583585e-01 6.83583585e-01 6.83583585e-01]
[3.16416415e-01 3.16416415e-01 6.83583585e-01]
[3.16416415e-01 6.83583585e-01 3.16416415e-01]
[6.83583585e-01 3.16416415e-01 3.16416415e-01]
[1.83583585e-01 1.83583585e-01 8.16416415e-01]
[8.16416415e-01 8.16416415e-01 8.16416415e-01]
[1.83583585e-01 8.16416415e-01 1.83583585e-01]
[8.16416415e-01 1.83583585e-01 1.83583585e-01]
[3.16416415e-01 3.16416415e-01 3.16416415e-01]
[6.83583585e-01 6.83583585e-01 3.16416415e-01]
[6.83583585e-01 3.16416415e-01 6.83583585e-01]
[3.16416415e-01 6.83583585e-01 6.83583585e-01]
[8.16416415e-01 8.16416415e-01 1.83583585e-01]
[1.83583585e-01 1.83583585e-01 1.83583585e-01]
[8.16416415e-01 1.83583585e-01 8.16416415e-01]
[1.83583585e-01 8.16416415e-01 8.16416415e-01]
[0.00000000e+00 3.07336918e-01 1.17587132e-01]
[0.00000000e+00 6.92663082e-01 1.17587132e-01]
[7.18926442e-38 3.07336918e-01 8.82412868e-01]
[4.94302297e-37 6.92663082e-01 8.82412868e-01]
[1.17587132e-01 5.77594113e-35 3.07336918e-01]
[1.17587132e-01 7.70125484e-35 6.92663082e-01]
[8.82412868e-01 5.77594113e-35 3.07336918e-01]
[8.82412868e-01 5.77594113e-35 6.92663082e-01]
[3.07336918e-01 1.17587132e-01 1.92531371e-35]
[6.92663082e-01 1.17587132e-01 2.40664214e-35]
[3.07336918e-01 8.82412868e-01 5.77594113e-35]
[6.92663082e-01 8.82412868e-01 3.85062742e-35]
[8.07336918e-01 5.00000000e-01 3.82412868e-01]
[1.92663082e-01 5.00000000e-01 3.82412868e-01]
[8.07336918e-01 5.00000000e-01 6.17587132e-01]
[1.92663082e-01 5.00000000e-01 6.17587132e-01]
[5.00000000e-01 6.17587132e-01 1.92663082e-01]
[5.00000000e-01 6.17587132e-01 8.07336918e-01]
[5.00000000e-01 3.82412868e-01 1.92663082e-01]
[5.00000000e-01 3.82412868e-01 8.07336918e-01]
[6.17587132e-01 8.07336918e-01 5.00000000e-01]
[6.17587132e-01 1.92663082e-01 5.00000000e-01]
[3.82412868e-01 8.07336918e-01 5.00000000e-01]
[3.82412868e-01 1.92663082e-01 5.00000000e-01]]
cellpar = Cell([[10.003200691443089, 5.438111956363275e-32, 1.4445241398128314e-33], [5.080321399048358e-32, 10.003200691443089, 1.9038457039643797e-18], [1.668233699972441e-33, 1.903845703964396e-18, 10.003200691443089]])
forces = [[-1.64398624e-31 -8.93732067e-64 -2.37401796e-65]
[ 1.64398624e-31 8.93732067e-64 2.37401796e-65]
[ 2.57032099e-66 2.93333876e-51 1.54123710e-32]
[ 2.06162332e-64 4.10996560e-32 -1.54123710e-32]
[-5.13745700e-33 -2.79291271e-65 -7.41880612e-67]
[ 5.13745700e-33 2.79291271e-65 7.41880612e-67]
[-9.24487727e-11 -9.24487727e-11 -9.24487727e-11]
[ 9.24487727e-11 9.24487727e-11 -9.24487727e-11]
[ 9.24487727e-11 -9.24487727e-11 9.24487727e-11]
[-9.24487727e-11 9.24487727e-11 9.24487727e-11]
[-9.24487727e-11 -9.24487727e-11 9.24487727e-11]
[ 9.24487727e-11 9.24487727e-11 9.24487727e-11]
[-9.24487727e-11 9.24487727e-11 -9.24487727e-11]
[ 9.24487727e-11 -9.24487727e-11 -9.24487727e-11]
[ 9.24487727e-11 9.24487727e-11 9.24487727e-11]
[-9.24487727e-11 -9.24487727e-11 9.24487727e-11]
[-9.24487727e-11 9.24487727e-11 -9.24487727e-11]
[ 9.24487727e-11 -9.24487727e-11 -9.24487727e-11]
[ 9.24487727e-11 9.24487727e-11 -9.24487727e-11]
[-9.24487727e-11 -9.24487727e-11 -9.24487727e-11]
[ 9.24487727e-11 -9.24487727e-11 9.24487727e-11]
[-9.24487727e-11 9.24487727e-11 9.24487727e-11]
[-8.21993120e-32 -4.66104394e-09 5.89726658e-09]
[ 4.10996560e-32 4.66104394e-09 5.89726658e-09]
[-4.10996560e-32 -4.66104394e-09 -5.89726658e-09]
[ 8.21993120e-32 4.66104394e-09 -5.89726658e-09]
[ 5.89726658e-09 -8.87189111e-28 -4.66104394e-09]
[ 5.89726658e-09 8.87189111e-28 4.66104394e-09]
[-5.89726658e-09 -8.87106912e-28 -4.66104394e-09]
[-5.89726658e-09 8.87189111e-28 4.66104394e-09]
[-4.66104394e-09 5.89726658e-09 1.12230712e-27]
[ 4.66104394e-09 5.89726658e-09 1.12230712e-27]
[-4.66104394e-09 -5.89726658e-09 -1.12238932e-27]
[ 4.66104394e-09 -5.89726658e-09 -1.12222492e-27]
[-4.66104394e-09 -1.12238932e-27 -5.89726658e-09]
[ 4.66104394e-09 -1.12238932e-27 -5.89726658e-09]
[-4.66104394e-09 1.12251262e-27 5.89726658e-09]
[ 4.66104394e-09 1.12243042e-27 5.89726658e-09]
[ 4.10996560e-32 5.89726658e-09 4.66104394e-09]
[-8.21993120e-32 5.89726658e-09 -4.66104394e-09]
[-2.91731012e-41 -5.89726658e-09 4.66104394e-09]
[ 1.23298968e-31 -5.89726658e-09 -4.66104394e-09]
[ 5.89726658e-09 -4.66104394e-09 -8.87148011e-28]
[ 5.89726658e-09 4.66104394e-09 8.87106912e-28]
[-5.89726658e-09 -4.66104394e-09 -8.87189111e-28]
[-5.89726658e-09 4.66104394e-09 8.87106912e-28]]
stress = [ 1.11745827e-10 1.11745827e-10 1.11745827e-10 -3.73845627e-28
-1.72104288e-59 -1.70036013e-58]
energy per atom = -4.418346694153561
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0