element(s):
['Si']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.6864', '1.708383']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Si']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:08:34       -4.406461        3.0591
BFGS:    1 15:08:34       -7.486698       27.1624
BFGS:    2 15:08:34       -7.736863      116.3634
BFGS:    3 15:08:34       -8.176137        4.4013
BFGS:    4 15:08:34       -8.282055        5.7684
BFGS:    5 15:08:34       -8.346064        4.6900
BFGS:    6 15:08:34       -8.348513        4.8120
BFGS:    7 15:08:34       -8.350182        4.8531
BFGS:    8 15:08:34       -8.354016        5.0404
BFGS:    9 15:08:34       -8.361372        5.1387
BFGS:   10 15:08:34       -8.422752        5.4986
BFGS:   11 15:08:34       -8.543823        5.6023
BFGS:   12 15:08:34       -8.764373        4.4916
BFGS:   13 15:08:34       -8.869018        2.0609
BFGS:   14 15:08:34       -8.895325        1.1643
BFGS:   15 15:08:34       -8.876814        3.4188
BFGS:   16 15:08:34       -8.897457        0.1291
BFGS:   17 15:08:34       -8.897523        0.0260
BFGS:   18 15:08:34       -8.897546        0.0021
BFGS:   19 15:08:34       -8.897546        0.0000
BFGS:   20 15:08:34       -8.897546        0.0000
BFGS:   21 15:08:34       -8.897546        0.0000
Minimization converged after 21 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.62137362603499e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Si', 'Si']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[2.900432450058776, -1.9598854474244086e-17, -1.0284150799684184e-34], [-1.450216225029388, 2.5118481837116406, -1.5015056524174893e-34], [-3.640166146286971e-34, -3.5937307705643064e-35, 4.650880806788914]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.25884679e-11 -1.25884679e-11 -1.62137363e-11 -1.16060530e-32
 -6.09159800e-34 -4.32686995e-27]
energy per atom =  -4.378038082200676
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0