Hello everyone:
When I trust to calculate the bandstructure of Si with a 64 atom
supercell, the Band file I got have too many datum. The parameters used are
as follows:
" PAO.BasisSize SZ
%block kgrid_Monkhorst_Pack
2 0 0 0.5
0 2 0 0.5
0 0 2 0.5
%endblock kgrid_Monkhorst_Pack
#Bandlines
%block BandLines
1 1.000 1.000 1.000 L
2 0.000 0.000 0.000 \Gamma
3 2.000 0.000 0.000 X
4 2.000 2.000 2.000 \Gamma
%endblock BandLines
%block LocalDensityOfStates
-5.00 5.00 eV
%endblock LocalDensityOfStates
%block ProjectedDensityOfStates
-5.00 5.00 0.20 500 eV
%endblock ProjectedDensityOfStates "
If someone had calculated the band structure, could you give me some
advices to control the exported datum. The results i got are in the
accessories.
Thank you !
--
Best Wishes!
F.H.Yang
--
Best Wishes!
F.H.Yang
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Si8.dat
Description: Binary data
