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 L?wdin 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140407/b8ef0996/attachment.html
