[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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