element(s):
['Si']
AFLOW prototype label:
A_hP40_191_hjmno
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964']
model name:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0.33333333 0.66666667 0.61228571]
[0.75779551 0. 0. ]
[0.86747065 0.7349413 0.5 ]
[0.38051764 0. 0.81323099]
[0.79060657 0.58121314 0.68780964]]
spacegroup = 191
cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]]
=========================================
Step Time Energy fmax
BFGS: 0 15:12:26 -177.986656 0.7752
BFGS: 1 15:12:27 -178.018439 0.7653
BFGS: 2 15:12:27 -178.137272 0.7214
BFGS: 3 15:12:27 -178.231906 0.6780
BFGS: 4 15:12:27 -178.312573 0.6350
BFGS: 5 15:12:27 -178.385070 0.5924
BFGS: 6 15:12:27 -178.452585 0.5499
BFGS: 7 15:12:27 -178.516793 0.5077
BFGS: 8 15:12:27 -178.578506 0.4657
BFGS: 9 15:12:27 -178.638030 0.4238
BFGS: 10 15:12:27 -178.695362 0.4133
BFGS: 11 15:12:27 -178.750303 0.3973
BFGS: 12 15:12:27 -178.802527 0.3738
BFGS: 13 15:12:27 -178.851617 0.3436
BFGS: 14 15:12:27 -178.897091 0.3072
BFGS: 15 15:12:27 -178.938418 0.2650
BFGS: 16 15:12:27 -178.975023 0.2306
BFGS: 17 15:12:27 -179.006293 0.2037
BFGS: 18 15:12:27 -179.031558 0.1700
BFGS: 19 15:12:27 -179.050074 0.1274
BFGS: 20 15:12:27 -179.060955 0.0699
BFGS: 21 15:12:27 -179.064384 0.0707
BFGS: 22 15:12:27 -179.070975 0.0753
BFGS: 23 15:12:27 -179.073393 0.0545
BFGS: 24 15:12:27 -179.074428 0.0282
BFGS: 25 15:12:27 -179.074915 0.0168
BFGS: 26 15:12:28 -179.075232 0.0094
BFGS: 27 15:12:28 -179.075315 0.0056
BFGS: 28 15:12:28 -179.075327 0.0034
BFGS: 29 15:12:28 -179.075331 0.0031
BFGS: 30 15:12:28 -179.075336 0.0034
BFGS: 31 15:12:28 -179.075339 0.0038
BFGS: 32 15:12:28 -179.075340 0.0041
BFGS: 33 15:12:28 -179.075341 0.0042
BFGS: 34 15:12:28 -179.075343 0.0043
BFGS: 35 15:12:28 -179.075347 0.0042
BFGS: 36 15:12:28 -179.075352 0.0037
BFGS: 37 15:12:28 -179.075359 0.0039
BFGS: 38 15:12:28 -179.075366 0.0035
BFGS: 39 15:12:28 -179.075372 0.0028
BFGS: 40 15:12:28 -179.075378 0.0027
BFGS: 41 15:12:28 -179.075383 0.0016
BFGS: 42 15:12:28 -179.075385 0.0009
BFGS: 43 15:12:28 -179.075385 0.0003
BFGS: 44 15:12:28 -179.075385 0.0001
BFGS: 45 15:12:29 -179.075385 0.0000
BFGS: 46 15:12:29 -179.075385 0.0000
BFGS: 47 15:12:29 -179.075385 0.0000
BFGS: 48 15:12:29 -179.075385 0.0000
BFGS: 49 15:12:29 -179.075385 0.0000
BFGS: 50 15:12:29 -179.075385 0.0000
BFGS: 51 15:12:29 -179.075385 0.0000
BFGS: 52 15:12:29 -179.075385 0.0000
BFGS: 53 15:12:30 -179.075385 0.0000
Minimization converged after 53 steps.
Maximum force component: 6.175949067356053e-09 eV/Angstrom
Maximum stress component: 1.3242453251104056e-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']
basis = [[3.33333330e-01 6.66666670e-01 6.13301414e-01]
[6.66666663e-01 3.33333337e-01 6.13301414e-01]
[6.66666663e-01 3.33333337e-01 3.86698586e-01]
[3.33333330e-01 6.66666670e-01 3.86698586e-01]
[7.59118633e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 7.59118640e-01 6.70158472e-37]
[2.40881360e-01 2.40881367e-01 1.42410673e-36]
[2.40881360e-01 3.33333361e-09 0.00000000e+00]
[9.99999997e-01 2.40881367e-01 1.72734527e-36]
[7.59118633e-01 7.59118640e-01 6.72567672e-37]
[8.67554435e-01 7.35108881e-01 5.00000000e-01]
[2.64891119e-01 1.32445565e-01 5.00000000e-01]
[8.67554435e-01 1.32445565e-01 5.00000000e-01]
[1.32445558e-01 2.64891126e-01 5.00000000e-01]
[7.35108874e-01 8.67554442e-01 5.00000000e-01]
[1.32445558e-01 8.67554442e-01 5.00000000e-01]
[3.80461439e-01 3.33333361e-09 8.14005042e-01]
[9.99999997e-01 3.80461445e-01 8.14005042e-01]
[6.19538555e-01 6.19538561e-01 8.14005042e-01]
[6.19538555e-01 3.33333361e-09 8.14005042e-01]
[9.99999997e-01 6.19538561e-01 8.14005042e-01]
[3.80461439e-01 3.80461445e-01 8.14005042e-01]
[9.99999997e-01 3.80461445e-01 1.85994958e-01]
[3.80461439e-01 3.33333361e-09 1.85994958e-01]
[6.19538555e-01 6.19538561e-01 1.85994958e-01]
[9.99999997e-01 6.19538561e-01 1.85994958e-01]
[6.19538555e-01 3.33333361e-09 1.85994958e-01]
[3.80461439e-01 3.80461445e-01 1.85994958e-01]
[7.91167849e-01 5.82335707e-01 6.87986942e-01]
[4.17664293e-01 2.08832151e-01 6.87986942e-01]
[7.91167849e-01 2.08832151e-01 6.87986942e-01]
[2.08832145e-01 4.17664299e-01 6.87986942e-01]
[5.82335701e-01 7.91167855e-01 6.87986942e-01]
[2.08832145e-01 7.91167855e-01 6.87986942e-01]
[5.82335701e-01 7.91167855e-01 3.12013058e-01]
[2.08832145e-01 4.17664299e-01 3.12013058e-01]
[2.08832145e-01 7.91167855e-01 3.12013058e-01]
[4.17664293e-01 2.08832151e-01 3.12013058e-01]
[7.91167849e-01 5.82335707e-01 3.12013058e-01]
[7.91167849e-01 2.08832151e-01 3.12013058e-01]]
cellpar = Cell([[9.976411592849768, 1.098023664757774e-18, 2.2337030899977705e-37], [-4.988205796424884, 8.639825878017483, 3.193569841256412e-37], [2.6219210414150355e-37, -1.5918004892894664e-37, 10.14393940935547]])
forces = [[ 4.71380273e-31 -4.61474329e-31 -2.87601919e-10]
[-3.27916712e-31 4.47699648e-48 -2.87601919e-10]
[-3.27916712e-31 5.67968405e-31 2.87601919e-10]
[ 9.01770957e-31 -4.41383694e-48 2.87601919e-10]
[-6.17594907e-09 -6.80021199e-28 3.33423218e-31]
[ 3.08797453e-09 -5.34852878e-09 3.33423218e-31]
[ 3.08797453e-09 5.34852878e-09 -1.66711609e-31]
[ 6.17594907e-09 6.80021199e-28 -3.33423218e-31]
[-3.08797453e-09 5.34852878e-09 -3.33423218e-31]
[-3.08797453e-09 -5.34852878e-09 1.66711609e-31]
[-1.98498542e-25 -9.20654391e-10 -4.59315781e-47]
[ 7.97310090e-10 4.60327195e-10 -1.04194756e-32]
[-7.97310090e-10 4.60327195e-10 -2.08389511e-32]
[ 1.98498542e-25 9.20654391e-10 4.59315781e-47]
[-7.97310090e-10 -4.60327195e-10 -4.08174384e-47]
[ 7.97310090e-10 -4.60327195e-10 -4.16779022e-32]
[-2.86480914e-09 -3.15129091e-28 3.20469135e-09]
[ 1.43240457e-09 -2.48099749e-09 3.20469135e-09]
[ 1.43240457e-09 2.48099749e-09 3.20469135e-09]
[ 2.86480914e-09 3.14596620e-28 3.20469135e-09]
[-1.43240457e-09 2.48099749e-09 3.20469135e-09]
[-1.43240457e-09 -2.48099749e-09 3.20469135e-09]
[ 1.43240457e-09 -2.48099749e-09 -3.20469135e-09]
[-2.86480914e-09 -3.15484071e-28 -3.20469135e-09]
[ 1.43240457e-09 2.48099749e-09 -3.20469135e-09]
[-1.43240457e-09 2.48099749e-09 -3.20469135e-09]
[ 2.86480914e-09 3.14880605e-28 -3.20469135e-09]
[-1.43240457e-09 -2.48099749e-09 -3.20469135e-09]
[-9.77573708e-26 2.21431005e-09 -1.46655771e-09]
[-1.91764876e-09 -1.10715503e-09 -1.46655771e-09]
[ 1.91764876e-09 -1.10715503e-09 -1.46655771e-09]
[-5.79487401e-26 -2.21431005e-09 -1.46655771e-09]
[ 1.91764876e-09 1.10715503e-09 -1.46655771e-09]
[-1.91764876e-09 1.10715503e-09 -1.46655771e-09]
[ 1.91764876e-09 1.10715503e-09 1.46655771e-09]
[-5.79487401e-26 -2.21431005e-09 1.46655771e-09]
[-1.91764876e-09 1.10715503e-09 1.46655771e-09]
[-1.91764876e-09 -1.10715503e-09 1.46655771e-09]
[ 5.79487401e-26 2.21431005e-09 1.46655771e-09]
[ 1.91764876e-09 -1.10715503e-09 1.46655771e-09]]
stress = [-3.79614065e-11 -3.79614065e-11 1.32424533e-10 7.50079940e-34
1.29917657e-33 -1.03958273e-26]
energy per atom = -4.406149911839781
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0