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lm decomposed DOS

Posted: Thu Mar 09, 2006 1:40 pm
by sf
Hi,

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

thank you...

lm decomposed DOS

Posted: Thu Mar 09, 2006 2:18 pm
by admin
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.