!!!=============================== !!!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 -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com