[Pw_forum] atomic projection in the band structure

[Guido Fratesi]

It could be useful to point out that the array of atomic projections 
<n,k|psi_nlm> is always written by projwfc.x to the file 
outdir/atomic_proj.xml
Best,
Guido

On 07/22/2012 08:54 AM, 程迎春 wrote:
> !!!===============================
> !!!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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>
>
>

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy