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, ??? 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 >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy