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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.
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
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
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