band_structure_of_nanocrystals
This is an old revision of the document!
Table of Contents
Band structure of nanocrystals
There is a possibility to get view of fuzzy band structure by Fourier transform of eigenstates of nanocrystal (i.e. cluster without periodic boundary condition). See Hapala et.al,Phys.Rev.B87,195420.
Availability
this is implemented only in Prokop's personal versions of Fireball located in
/data/home/hapala/Fireball_dev/src_1.0-BSfinal /data/home/hapala/Fireball_dev/progs_Jellium_mod
3D Fourier fransform of Molecular Orbitals
fireball.in
&OPTION basisfile = answer.bas nstepf = 1 icluster = 1 ifixcharge = 1 dt = 0.5 &END &OUTPUT iwrtewf = 1 &END &MESH iewform = 5 npbands = 5 pbands = 159,160,161,162,163 &END
1D cuts of Fuzzy Band Structure
fireball.in
&OPTION basisfile = answer.bas nstepf = 1 icluster = 1 ifixcharge = 1 dt = 0.5 &END &OUTPUT iwrtewf = 1 &END &MESH iewform = 6 &END
kscan.optional
1 # byEnerg -8.0000 1.0000 # Emin Emax 5.50 # alat 48 100 # nlines nkpoints 2.0 0.0 0.0 1.0 1.0 0.0 2.0 0.0 0.0 1.0 -1.0 0.0 2.0 0.0 0.0 1.0 0.0 1.0 2.0 0.0 0.0 1.0 0.0 -1.0 0.0 2.0 0.0 1.0 1.0 0.0 0.0 2.0 0.0 -1.0 1.0 0.0 0.0 2.0 0.0 0.0 1.0 1.0 0.0 2.0 0.0 0.0 1.0 -1.0 0.0 0.0 2.0 -1.0 0.0 1.0 0.0 0.0 2.0 1.0 0.0 1.0 0.0 0.0 2.0 0.0 1.0 1.0 0.0 0.0 2.0 0.0 -1.0 1.0 -2.0 0.0 0.0 -1.0 1.0 0.0 -2.0 0.0 0.0 -1.0 -1.0 0.0 -2.0 0.0 0.0 -1.0 0.0 1.0 -2.0 0.0 0.0 -1.0 0.0 -1.0 0.0 -2.0 0.0 1.0 -1.0 0.0 0.0 -2.0 0.0 -1.0 -1.0 0.0 0.0 -2.0 0.0 0.0 -1.0 1.0 0.0 -2.0 0.0 0.0 -1.0 -1.0 0.0 0.0 -2.0 1.0 0.0 -1.0 0.0 0.0 -2.0 -1.0 0.0 -1.0 0.0 0.0 -2.0 0.0 1.0 -1.0 0.0 0.0 -2.0 0.0 -1.0 -1.0 1.0 1.0 1.0 0.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 -1.0 1.0 1.0 0.0 1.0 1.0 -1.0 1.0 1.0 -1.0 0.0 1.0 -1.0 1.0 1.0 -1.0 1.0 0.0 1.0 -1.0 1.0 0.0 -1.0 1.0 1.0 -1.0 1.0 1.0 0.0 1.0 1.0 -1.0 1.0 1.0 -1.0 0.0 -1.0 -1.0 1.0 0.0 -1.0 1.0 -1.0 -1.0 1.0 -1.0 0.0 1.0 -1.0 -1.0 1.0 -1.0 -1.0 0.0 1.0 1.0 -1.0 0.0 1.0 -1.0 1.0 1.0 -1.0 1.0 0.0 -1.0 1.0 1.0 -1.0 1.0 1.0 0.0 -1.0 1.0 -1.0 0.0 1.0 -1.0 -1.0 1.0 -1.0 -1.0 0.0 -1.0 -1.0 1.0 -1.0 -1.0 1.0 0.0 1.0 -1.0 -1.0 0.0 -1.0 -1.0 1.0 -1.0 -1.0 1.0 0.0 -1.0 1.0 -1.0 -1.0 1.0 -1.0 0.0 -1.0 -1.0 -1.0 0.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 0.0
band_structure_of_nanocrystals.1416307391.txt.gz · Last modified: 2014/11/18 11:43 (external edit)
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
