[Pw_forum] problem with projwfc.x

[Neel Singh]

hi,
 To calculate, LDOS we run the scf then nscf and the Projwfc.x. and to anyalysis that which band is due to which states of corresponding atoms. I have caluclated DOS of BaTiO3, and i got files like,

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.

thanks ,
Neel Physics,
Univeristy of Delhi.
 




      Love Cricket? Check out live scores, photos, video highlights and more. Click here http://cricket.yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090914/484cedd4/attachment.htm