[Pw_forum] "orbital projected" band structure

[Jeffrey Mullen]

Hello,

I have been working on this myself, so I hope someone with more experience
than myself will fill in the gaps and/or correct me. What I have been doing
is comparing the DOS with the PDOS and this is how...

Step 1 (after SCF and BANDS calculations) : calculate the DOS with dos.x
and an input file using namelist &dos and setting up the relevant
parameters (Emin, etc)

Step 2: calculate the projections with projwfc.x and an input file with
namelist &projwfc ( I run twice with kresolveddos both true and false )

I plot the DOS and the output files from the projwfc.x calculation which
have names like

PREFIX.pdos_atm#(ATOM)_wfc#(L)

for each L/M combination. These files give the DOS in a variety of ways
(still working on the details for each L/M myself, so I cannot say more
yet).

The output from the calculation itself ( I redirect STDOUT to a file)
provides the following listing of states

     state #   1: atom   1 (P  ), wfc  1 (l=0 m= 1)
     state #   2: atom   1 (P  ), wfc  2 (l=1 m= 1)
     state #   3: atom   1 (P  ), wfc  2 (l=1 m= 2)
     state #   4: atom   1 (P  ), wfc  2 (l=1 m= 3)
    . . .

where this is a snippet from phosphorene. Then following that listing, each
state at each k is explicitly listed as in the following snippet

 k =   0.0000000000  0.0000000000  0.0000000000
==== e(   1) =   -17.93363 eV ====
     psi = 0.223*[#   5]+0.223*[#   9]+0.223*[#  13]+0.222*[#
1]+0.021*[#  10]+
          +0.021*[#   2]+0.020*[#   6]+0.020*[#  14]+0.006*[#
3]+0.006*[#   7]+
          +0.006*[#  11]+0.006*[#  15]+
    |psi|^2 = 0.997
==== e(   2) =   -15.46040 eV ====
     psi = 0.197*[#   1]+0.197*[#   9]+0.195*[#  13]+0.195*[#
5]+0.037*[#   7]+
          +0.037*[#  15]+0.036*[#   3]+0.036*[#  11]+0.016*[#
6]+0.016*[#  14]+
          +0.015*[#   2]+0.015*[#  10]+
    |psi|^2 = 0.992

which shows you the wavefunction in the basis listed in the snippet above.
Where you see #1 or #15, etc, you can map back to the L/M state listed
above.

Notice that M does not range from -L to L. Instead you have to read the
documentation to see what is actually being represented. This is something
I am parsing myself at the moment, so I cannot help much there either.


I hope that can get you started.

Jeff Mullen, PhD
North Carolina State University

On Mon, Sep 14, 2015 at 5:58 AM, Sharma SRK Chaitanya Yamijala <
sharmajncasr at gmail.com> wrote:

> Dear all,
>
> Can some one guide me on how to achieve orbital projected band structure.
> I have seen projwfc.x and I only k-resolved dos.
>
> Thanking you for your help,
> Sincerely,
> Sharma.
>
>
>
>
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
>
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