[Pw_forum] augmentation charge importance in calculation of local dos

Yavar Taghipour Azar ytaghipour at aeoi.org.ir
Mon Jul 2 13:26:45 CEST 2012


 
Dear QE users

I want to divide my case to some boxes and analyze local dos for them; 
especially, I want to investigate contribution of different parts of cell 
near the band edges. 
I have used Ultra-soft Pseudopotentials in my calculations. By considering 
that augmentation charge contribution is not included in local dos 
calculations, is that led to losing some information about electronic 
structure? 
 
Thanks in advance.
 
 
-------------------------------------------
Yavar Taghipour
PhD Student
Physics Group, AEOI
Tehran-Iran
 
Email: ytaghipour at aeoi.org.ir
Phone: +98 (0) 21 82064556
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