[Pw_forum] How to shift the fermi energy? Use tot_charge ?
gbliu
goodluck_1982 at 163.com
Wed Jun 1 11:22:35 CEST 2011
Dear all,
I want to calculate the dielectric function of (3,3)-SWCNT.
However, I need to shift the fermi energy down 1eV first.
How can I do this? Can I do it through setting the parameter
tot_charge?
If so, what's its value? tot_charge=+1, right ?
Another question, does caculating dielectric function need finer
k-mesh?
If so, can I do a scf run with, e.g. 1x1x24 k-mesh, and then a
nscf run wiht 1x1x40 k-mesh, and then epsilon.x ?
Is it necessary to do the scf run with a finer k-mesh? Is it
enough to use a finer k-mesh in a nscf run?
B.T.W.: I have calculated the epsilon for (3,3)-SWCNT without
shifting fermi energy, using 41 k-points. But the curve of epsilon have
many oscillations, especially in the range of interest 0~6eV. Should I
need more k-points? How many is enough?
See the attachment for input files of pw.x.
Best wishes!
Liu Gui-Bin
------------------input for epsilon.x is as follow-------------
&inputpp
outdir='./work'
prefix='cnt33'
calculation='eps'
/
&energy_grid
smeartype='gauss'
intersmear=0.1d0
intrasmear=0d0
wmax=6d0
wmin=0d0
nw=600
shift=0d0
/
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