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_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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 16:38:53 -209.145829 0.288412
BFGS: 1 16:38:53 -209.156708 0.281837
BFGS: 2 16:38:53 -209.189347 0.239937
BFGS: 3 16:38:53 -209.193572 0.232883
BFGS: 4 16:38:53 -209.220226 0.190749
BFGS: 5 16:38:53 -209.241642 0.153086
BFGS: 6 16:38:53 -209.260276 0.143672
BFGS: 7 16:38:53 -209.277274 0.152829
BFGS: 8 16:38:53 -209.293036 0.149137
BFGS: 9 16:38:54 -209.307165 0.127752
BFGS: 10 16:38:54 -209.318033 0.078122
BFGS: 11 16:38:54 -209.321155 0.032823
BFGS: 12 16:38:54 -209.321968 0.013574
BFGS: 13 16:38:54 -209.322125 0.008761
BFGS: 14 16:38:54 -209.322144 0.004874
BFGS: 15 16:38:54 -209.322153 0.001145
BFGS: 16 16:38:55 -209.322155 0.000187
BFGS: 17 16:38:55 -209.322155 0.000044
BFGS: 18 16:38:55 -209.322155 0.000004
BFGS: 19 16:38:55 -209.322155 0.000001
BFGS: 20 16:38:55 -209.322155 0.000000
BFGS: 21 16:38:55 -209.322155 0.000000
BFGS: 22 16:38:55 -209.322155 0.000000
Minimization converged after 22 steps.
Maximum force component: 1.4930846586252337e-09 eV/Angstrom
Maximum stress component: 3.4486581787056574e-12 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 1.89915861e-35 5.00000000e-01]
[7.50000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 2.50000000e-01 1.89915861e-35]
[5.00000000e-01 7.50000000e-01 3.79831722e-35]
[2.75750809e-36 5.00000000e-01 2.50000000e-01]
[9.08520911e-37 5.00000000e-01 7.50000000e-01]
[6.83702665e-01 6.83702665e-01 6.83702665e-01]
[3.16297335e-01 3.16297335e-01 6.83702665e-01]
[3.16297335e-01 6.83702665e-01 3.16297335e-01]
[6.83702665e-01 3.16297335e-01 3.16297335e-01]
[1.83702665e-01 1.83702665e-01 8.16297335e-01]
[8.16297335e-01 8.16297335e-01 8.16297335e-01]
[1.83702665e-01 8.16297335e-01 1.83702665e-01]
[8.16297335e-01 1.83702665e-01 1.83702665e-01]
[3.16297335e-01 3.16297335e-01 3.16297335e-01]
[6.83702665e-01 6.83702665e-01 3.16297335e-01]
[6.83702665e-01 3.16297335e-01 6.83702665e-01]
[3.16297335e-01 6.83702665e-01 6.83702665e-01]
[8.16297335e-01 8.16297335e-01 1.83702665e-01]
[1.83702665e-01 1.83702665e-01 1.83702665e-01]
[8.16297335e-01 1.83702665e-01 8.16297335e-01]
[1.83702665e-01 8.16297335e-01 8.16297335e-01]
[3.42980760e-36 3.07443779e-01 1.17512741e-01]
[0.00000000e+00 6.92556221e-01 1.17512741e-01]
[1.05172964e-37 3.07443779e-01 8.82487259e-01]
[0.00000000e+00 6.92556221e-01 8.82487259e-01]
[1.17512741e-01 0.00000000e+00 3.07443779e-01]
[1.17512741e-01 0.00000000e+00 6.92556221e-01]
[8.82487259e-01 0.00000000e+00 3.07443779e-01]
[8.82487259e-01 0.00000000e+00 6.92556221e-01]
[3.07443779e-01 1.17512741e-01 2.37394827e-35]
[6.92556221e-01 1.17512741e-01 0.00000000e+00]
[3.07443779e-01 8.82487259e-01 1.51932689e-34]
[6.92556221e-01 8.82487259e-01 1.13949517e-34]
[8.07443779e-01 5.00000000e-01 3.82487259e-01]
[1.92556221e-01 5.00000000e-01 3.82487259e-01]
[8.07443779e-01 5.00000000e-01 6.17512741e-01]
[1.92556221e-01 5.00000000e-01 6.17512741e-01]
[5.00000000e-01 6.17512741e-01 1.92556221e-01]
[5.00000000e-01 6.17512741e-01 8.07443779e-01]
[5.00000000e-01 3.82487259e-01 1.92556221e-01]
[5.00000000e-01 3.82487259e-01 8.07443779e-01]
[6.17512741e-01 8.07443779e-01 5.00000000e-01]
[6.17512741e-01 1.92556221e-01 5.00000000e-01]
[3.82487259e-01 8.07443779e-01 5.00000000e-01]
[3.82487259e-01 1.92556221e-01 5.00000000e-01]]
cellpar = Cell([[10.140964172677496, -5.595593078643814e-32, 4.163462590082451e-33], [-5.29775976769572e-32, 10.140964172677496, -1.903896167671753e-18], [-9.280951752122957e-33, -1.9038961676717444e-18, 10.140964172677496]])
forces = [[ 2.08328390e-32 -2.08328390e-32 2.08328390e-32]
[ 3.64631841e-64 -6.24985170e-32 -4.16656780e-32]
[ 4.16656780e-32 3.91122202e-51 -2.08328390e-32]
[-8.33313560e-32 1.56246293e-32 6.24985170e-32]
[ 2.08328390e-32 2.08328390e-32 3.12492585e-32]
[-4.16656780e-32 -8.33313560e-32 1.56448881e-50]
[ 1.49308466e-09 1.49308466e-09 1.49308466e-09]
[-1.49308466e-09 -1.49308466e-09 1.49308466e-09]
[-1.49308466e-09 1.49308466e-09 -1.49308466e-09]
[ 1.49308466e-09 -1.49308466e-09 -1.49308466e-09]
[ 1.49308466e-09 1.49308466e-09 -1.49308466e-09]
[-1.49308466e-09 -1.49308466e-09 -1.49308466e-09]
[ 1.49308466e-09 -1.49308466e-09 1.49308466e-09]
[-1.49308466e-09 1.49308466e-09 1.49308466e-09]
[-1.49308466e-09 -1.49308466e-09 -1.49308466e-09]
[ 1.49308466e-09 1.49308466e-09 -1.49308466e-09]
[ 1.49308466e-09 -1.49308466e-09 1.49308466e-09]
[-1.49308466e-09 1.49308466e-09 1.49308466e-09]
[-1.49308466e-09 -1.49308466e-09 1.49308466e-09]
[ 1.49308466e-09 1.49308466e-09 1.49308466e-09]
[-1.49308466e-09 1.49308466e-09 -1.49308466e-09]
[ 1.49308466e-09 -1.49308466e-09 -1.49308466e-09]
[ 9.95982379e-43 4.15032485e-11 -1.32518349e-09]
[-1.24997034e-31 -4.15032485e-11 -1.32518349e-09]
[ 1.24997034e-31 4.15032485e-11 1.32518349e-09]
[ 4.16656780e-32 -4.15032485e-11 1.32518349e-09]
[-1.32518349e-09 -7.79194901e-30 4.15032485e-11]
[-1.32518349e-09 7.70861765e-30 -4.15032485e-11]
[ 1.32518349e-09 -7.66695197e-30 4.15032485e-11]
[ 1.32518349e-09 7.83361468e-30 -4.15032485e-11]
[ 4.15032485e-11 -1.32518349e-09 2.48752406e-28]
[-4.15032485e-11 -1.32518349e-09 2.48710740e-28]
[ 4.15032485e-11 1.32518349e-09 -2.48752406e-28]
[-4.15032485e-11 1.32518349e-09 -2.48794072e-28]
[ 4.15032485e-11 -2.48710740e-28 1.32518349e-09]
[-4.15032485e-11 -2.48814904e-28 1.32518349e-09]
[ 4.15032485e-11 2.48856570e-28 -1.32518349e-09]
[-4.15032485e-11 2.48856570e-28 -1.32518349e-09]
[ 8.33313560e-32 -1.32518349e-09 -4.15032485e-11]
[-6.24985170e-32 -1.32518349e-09 4.15032485e-11]
[-8.33313560e-32 1.32518349e-09 -4.15032485e-11]
[ 1.24997034e-31 1.32518349e-09 4.15032485e-11]
[-1.32518349e-09 4.15032485e-11 -7.72945049e-30]
[-1.32518349e-09 -4.15032485e-11 7.89611320e-30]
[ 1.32518349e-09 4.15032485e-11 -7.72945049e-30]
[ 1.32518349e-09 -4.15032485e-11 7.68778481e-30]]
stress = [ 3.44865818e-12 3.44865818e-12 3.44865818e-12 -4.04338336e-30
1.19856602e-34 -4.42602744e-52]
energy per atom = -4.550481624715859
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0