Li YL wrote:
> Dear all users,
>
> How to plot character energy band using PWSCF code? That is to
> say, I want to know how to classify the energy bands across Fermi level. For
> example,
> when both /s/-electron of A atom and /p/-electrons of B atom have
> contributions to Fermi
> level, how to distinguish which band is from /s/-electron of A atom and which
> band is from the p-electron of B atom.
The projwfc.x postprocessing program is all what you need. If things haven't
benn changed
much since last time I used it for such kind of study, you have to use an input
file like
this:
&inputpp
prefix= "CoatPtwire",
outdir= "/local_scratch/sclauzer/tmp/",
lsym= .FALSE.,
filproj= "COatPtwire.proj",
/
using your values for prefix and filenames. In the filproj file you should
find, for each
atomic state available in your system, the projection of the atomic states onto
all KS
states produced by the calculation, indexed by k-point and band (so that you
can relate
the KS eigenstates to the corresponding eigenvalue from the scf calculation
output).
HTH
GS
>
> Many thanks.
>
> Best regards,
>
> Yanling Li
>
> Institute of solid states physics, CAS, China.
>
>
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