[Pw_forum] atomic projection in the band structure

[程迎春]

!!!===============================
!!!The following is code to get projected band structure by Y. C. Cheng
!!! They should be added into "SUBROUTINE projwave( filproj, lsym,
lgww )" in projwfc.f90 file
!!!
!!!They should added in the first
  CHARACTER(LEN=80) :: myname
  CHARACTER(LEN=8) :: bandnumber
!!!The following should added before lowdin charge calculation
     DO nwfc = 1, natomwfc
     WRITE(myname,1000) &
             nwfc, nlmchi(nwfc)%na, atm(ityp(nlmchi(nwfc)%na)), &
             nlmchi(nwfc)%n, nlmchi(nwfc)%l, nlmchi(nwfc)%m

                  !
     open(12,file=myname, form='formatted', status='unknown')
     WRITE (12,'(A11)',advance='no') "K"
            DO ibnd = 1, nbnd
               WRITE(bandnumber,'(i4)') ibnd
               WRITE( 12, '(A11)',advance='no')  'E'//trim(adjustl(bandnumber))
               WRITE( 12, '(A11)',advance='no')  'R'//trim(adjustl(bandnumber))
            END DO

            DO ik = 1, nkstot
                    WRITE( 12, '(/i11)',advance='no') ik
                    DO ibnd = 1, nbnd
                        WRITE( 12, '(f11.5)',advance='no') et (ibnd,
ik) * rytoev
                        WRITE( 12, '(f11.5)',advance='no') proj (nwfc, ibnd,ik)
                    END DO
            END DO
     close (unit=12,status='keep')
     END DO

!!!=============================

2012/7/21 Paolo Giannozzi <giannozz at democritos.it>:
>
> On Jul 20, 2012, at 21:28 , Hanghui Chen wrote:
>
>> Can we also do atomic projections in the band structure
>> calculations as in the VASP?
>
> see code "projwfc.x"
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com