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_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 14:21:41 -205.351011 0.7411
BFGS: 1 14:21:41 -205.393405 0.7295
BFGS: 2 14:21:41 -205.524781 0.6785
BFGS: 3 14:21:41 -205.599736 0.6315
BFGS: 4 14:21:41 -205.658257 0.5881
BFGS: 5 14:21:41 -205.716312 0.5474
BFGS: 6 14:21:41 -205.777294 0.5086
BFGS: 7 14:21:41 -205.840967 0.4710
BFGS: 8 14:21:41 -205.906317 0.4344
BFGS: 9 14:21:41 -205.972251 0.3985
BFGS: 10 14:21:41 -206.037742 0.3859
BFGS: 11 14:21:41 -206.101850 0.3707
BFGS: 12 14:21:41 -206.163714 0.3514
BFGS: 13 14:21:42 -206.222532 0.3283
BFGS: 14 14:21:42 -206.277551 0.3020
BFGS: 15 14:21:42 -206.328052 0.2727
BFGS: 16 14:21:42 -206.373343 0.2404
BFGS: 17 14:21:42 -206.412744 0.2053
BFGS: 18 14:21:43 -206.445570 0.1674
BFGS: 19 14:21:43 -206.471100 0.1263
BFGS: 20 14:21:43 -206.488518 0.0817
BFGS: 21 14:21:44 -206.496702 0.0336
BFGS: 22 14:21:44 -206.497298 0.0201
BFGS: 23 14:21:44 -206.497573 0.0106
BFGS: 24 14:21:44 -206.497730 0.0026
BFGS: 25 14:21:44 -206.497744 0.0008
BFGS: 26 14:21:44 -206.497745 0.0004
BFGS: 27 14:21:44 -206.497745 0.0003
BFGS: 28 14:21:45 -206.497745 0.0001
BFGS: 29 14:21:45 -206.497745 0.0000
BFGS: 30 14:21:46 -206.497745 0.0000
BFGS: 31 14:21:46 -206.497745 0.0000
BFGS: 32 14:21:46 -206.497745 0.0000
BFGS: 33 14:21:47 -206.497745 0.0000
BFGS: 34 14:21:47 -206.497745 0.0000
Minimization converged after 34 steps.
Maximum force component: 5.897267848143729e-09 eV/Angstrom
Maximum stress component: 1.1174502248546484e-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 0.00000000e+00 5.00000000e-01]
[7.50000000e-01 4.81328428e-34 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 9.62656855e-36]
[5.00000000e-01 7.50000000e-01 3.46556468e-34]
[6.44159807e-36 5.00000000e-01 2.50000000e-01]
[5.24645231e-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]
[7.21919680e-37 3.07336918e-01 8.82412868e-01]
[5.00297022e-37 6.92663082e-01 8.82412868e-01]
[1.17587132e-01 0.00000000e+00 3.07336918e-01]
[1.17587132e-01 0.00000000e+00 6.92663082e-01]
[8.82412868e-01 0.00000000e+00 3.07336918e-01]
[8.82412868e-01 0.00000000e+00 6.92663082e-01]
[3.07336918e-01 1.17587132e-01 0.00000000e+00]
[6.92663082e-01 1.17587132e-01 1.44398528e-35]
[3.07336918e-01 8.82412868e-01 0.00000000e+00]
[6.92663082e-01 8.82412868e-01 0.00000000e+00]
[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([[10.003200691443084, -2.779496044568246e-32, -8.047502232224805e-32], [1.6554549627768423e-32, 10.003200691443084, 3.2114477566952196e-18], [9.040878089163762e-32, 3.2114477566950774e-18, 10.003200691443084]])
forces = [[ 8.21993120e-32 4.10996560e-32 1.31947166e-50]
[-1.64398624e-31 -1.23298968e-31 8.21993120e-32]
[ 7.32861385e-65 4.93195872e-31 -8.21993120e-32]
[ 4.70848737e-64 -1.64398624e-31 8.21993120e-32]
[-4.10996560e-32 8.21993120e-32 4.93195872e-31]
[-4.10996560e-32 -5.27788663e-50 -1.64398624e-31]
[-9.24399691e-11 -9.24399691e-11 -9.24399691e-11]
[ 9.24399691e-11 9.24399691e-11 -9.24399691e-11]
[ 9.24399691e-11 -9.24399691e-11 9.24399691e-11]
[-9.24399691e-11 9.24399691e-11 9.24399691e-11]
[-9.24399691e-11 -9.24399691e-11 9.24399691e-11]
[ 9.24399691e-11 9.24399691e-11 9.24399691e-11]
[-9.24399691e-11 9.24399691e-11 -9.24399691e-11]
[ 9.24399691e-11 -9.24399691e-11 -9.24399691e-11]
[ 9.24399691e-11 9.24399691e-11 9.24399691e-11]
[-9.24399691e-11 -9.24399691e-11 9.24399691e-11]
[-9.24399691e-11 9.24399691e-11 -9.24399691e-11]
[ 9.24399691e-11 -9.24399691e-11 -9.24399691e-11]
[ 9.24399691e-11 9.24399691e-11 -9.24399691e-11]
[-9.24399691e-11 -9.24399691e-11 -9.24399691e-11]
[ 9.24399691e-11 -9.24399691e-11 9.24399691e-11]
[-9.24399691e-11 9.24399691e-11 9.24399691e-11]
[ 4.10996560e-32 -4.66105318e-09 5.89726785e-09]
[-2.05498279e-32 4.66105318e-09 5.89726785e-09]
[-2.05498281e-32 -4.66105318e-09 -5.89726785e-09]
[ 4.10996560e-32 4.66105318e-09 -5.89726785e-09]
[ 5.89726785e-09 -1.49637338e-27 -4.66105318e-09]
[ 5.89726785e-09 1.49636310e-27 4.66105318e-09]
[-5.89726785e-09 -1.49639393e-27 -4.66105318e-09]
[-5.89726785e-09 1.49642475e-27 4.66105318e-09]
[-4.66105318e-09 5.89726785e-09 1.89331188e-27]
[ 4.66105318e-09 5.89726785e-09 1.89322968e-27]
[-4.66105318e-09 -5.89726785e-09 -1.89327078e-27]
[ 4.66105318e-09 -5.89726785e-09 -1.89321941e-27]
[-4.66105318e-09 -1.89322968e-27 -5.89726785e-09]
[ 4.66105318e-09 -1.89327078e-27 -5.89726785e-09]
[-4.66105318e-09 1.89327078e-27 5.89726785e-09]
[ 4.66105318e-09 1.89331188e-27 5.89726785e-09]
[ 4.10996561e-32 5.89726785e-09 4.66105318e-09]
[-3.23669925e-41 5.89726785e-09 -4.66105318e-09]
[ 3.23669925e-41 -5.89726785e-09 4.66105318e-09]
[-5.18860677e-41 -5.89726785e-09 -4.66105318e-09]
[ 5.89726785e-09 -4.66105318e-09 -1.49639393e-27]
[ 5.89726785e-09 4.66105318e-09 1.49643503e-27]
[-5.89726785e-09 -4.66105318e-09 -1.49635283e-27]
[-5.89726785e-09 4.66105318e-09 1.49639393e-27]]
stress = [ 1.11745022e-10 1.11745022e-10 1.11745022e-10 -5.10348311e-26
4.59514499e-58 -1.46552634e-58]
energy per atom = -4.418346694153559
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0