[Pw_forum] Projected Bands Using QE

[Ajit Kumar Jena]

Dear Bhabya,
                    My issue is regarding projected bands not projected
DOS.


Thanks & Regards,
Ajit




On Mon, Apr 7, 2014 at 11:36 PM, B D SAHOO <bdslipun at gmail.com> wrote:

> 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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>>
>
>
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