Respected Wien2k Community.
I am interesting to plot the PDOS of *BiFeO3 *compound when i used
"configure_int_lapw" to construct the PDOS of any atom i got wrong
configuration for example in the case of O atom, when i get this step it is
appear (*d,dz2,dx2y2,dxy,dxz,dyz,f*) the all orbital option which its not
the case for *O* which only have ( *tot,s,p,px,py,pz* ), same things goes
to other atoms.
Select PDOS for *O* from:* tot,s,p,px,py,pz,d,dz2,dx2y2,dxy,dxz,dyz,f*
(give a comma-separated list).
Any kind  of explanation about this matter will be highly appreciated .
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to