lm decomposed DOS

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Post Reply
Message
Author
sf

lm decomposed DOS

#1 Post by sf » Thu Mar 09, 2006 1:40 pm

Hi,

How is achieved the lm decomposition for DOS calculations with PAW pseudos and LORBIT=11 ? Reading of RWIGS in the POTCAR ?

thank you...
Last edited by sf on Thu Mar 09, 2006 1:40 pm, edited 1 time in total.
Top
admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

lm decomposed DOS

#2 Post by admin » Thu Mar 09, 2006 2:18 pm

yes, the weighting is done by calculating the l,m decomposed charge by integration of the charge density over the volumes given by RWIGS of each species.
Last edited by admin on Thu Mar 09, 2006 2:18 pm, edited 1 time in total.
Top
Post Reply

Return to “Using VASP”