[Pw_forum] Projected Bands Using QE
B D SAHOO
bdslipun at gmail.com
Mon Apr 7 20:06:29 CEST 2014
dear ajit
The code projwfc.x calculates projections of wavefunctions over atomic
orbitals. The atomic wavefunctions are those contained in the
pseudopotential file(s). The Löwdin population analysis (similar to
Mulliken analysis) is presently implemented. The projected DOS (or PDOS:
the DOS projected onto atomic orbitals) can also be calculated and written
to file(s). More details on the input data are found in file
Doc/INPUT_PROJWFC.*. The ordering of the various angular momentum
components (defined in routine flib/ylmr2.f90) is as follows: *P*0, 0(*t*),
*P*1, 0(*t*), *P*1, 1(*t*)*cos*[image: $ \phi$], *P*1, 1(*t*)*sin*[image: $
\phi$], *P*2, 0(*t*), *P*2, 1(*t*)*cos*[image: $ \phi$], *P*2,
1(*t*)*sin*[image:
$ \phi$], *P*2, 2(*t*)*cos*2[image: $ \phi$], *P*2, 2(*t*)*sin*2[image: $
\phi$]and so on, where *P*l, m=Legendre Polynomials, *t* = *cos*[image: $
\theta$] = *z*/*r*, [image: $ \phi$] = *atan*(*y*/*x*).
Data produced by code projwfc.x can be further analysed using auxiliary
codes sumpdos.x (sums selected PDOS by specifying the names of files
containing the desired PDOS: type sumpdos.x -h or look into the source code
for more details) and plotproj.x .
The total electronic DOS can also be calculated by code dos.x, whose
complete input documentation is in Doc/INPUT_DOS.* See Example 02 for total
and projected electronic DOS calculations; see Example 03 for projected and
local DOS calculations
Bhabyadarsan Sahoo (Lipun)
Scientific Officer - D ,
Applied Physics Division,
Bhabha Atomic Research Center,
Mumbai - 400085,
India.
On Mon, Apr 7, 2014 at 11:28 PM, Ajit Kumar Jena <jenapsi at gmail.com> wrote:
> Dear all,
> Can any one please help me, how to do atomic projections for
> band structures like we do for projected DOS. I am sorry if it is very
> trivial .
>
>
>
> Thanks & Regards,
> Ajit,
> IIT Madras
>
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