[Pw_forum] problem with projwfc.x

[Nicholas E. Singh-Miller]

Hi Neel,

I think the numbers 1-4 here are an index that runs over the number of 
atomic wave functions found in the pseudopotential file (i.e. they are not 
the shell quantum number).

from projwfc.f90

   !
   !   In the collinear case and the non-collinear, non spin-orbit case
   !   projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l),
   !   where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
   !   (one file per atomic wavefunction found in the pseudopotential file)
   !   - The format for the collinear, spin-unpolarized case is
   !        E LDOS(E) PDOS_1(E) ... PDOS_2l+1(E)
   !     where LDOS = \sum m=1,2l+1 PDOS_m(E)
   !     and PDOS_m(E) = projected DOS on atomic wfc with component m
   !   - The format for the collinear, spin-polarized case and the
   !     non-collinear, non spin-orbit case is as above with
   !     two components for both  LDOS(E) and PDOS_m(E)


regards,

Nicholas

> BaTiO3.pdos_atm#2(Ti)_wfc#1(s)
> BaTiO3.pdos_atm#2(Ti)_wfc#2(p)
> BaTiO3.pdos_atm#2(Ti)_wfc#3(s)
> BaTiO3.pdos_atm#2(Ti)_wfc#4(d)
> take the last one, it means it is DOS of Ti atom 4d states. and i have used Ba Perdew-Wang 91 gradient-corrected functional , in which the valance states are
> 3S  3  0  2.00
> 3P  3  1  6.00
> 3D  3  2  2.00
> 4S  4  0  2.00
> 4P  4  1  0.00
> i have a question that how we are getting 1s and 2p states as we have used the pseudo potentials. And the second one that Ti has 22 electrons, how we can get Ti4d as the
> configuration is 4s2 3d2.
>

*****************************************
Nicholas E. Singh-Miller
Prof. Marzari Group (quasiamore.mit.edu)
Materials Science and Engineering
Massachusetts Institute of Technology
13-4066
(617)324-0372
*****************************************