[Pw_forum] 'd' state pdos for Al

Sai Kumar Ramadugu sramadugu at gmail.com
Mon Dec 22 19:37:39 CET 2014

Dear PWSCF Users,

I am running a calculation Aluminum based nanoparticle and I want to
calculate the PDOS for this structure (consists of Al, O and H). We suspect
some d mixing using other code (DMol3). I wanted to generate the PDOS for
this structure and no matter which Al pseudopotential I used, there are no
d states in PDOS calculation. I tried to download pslibrary1.0.0 and tweak
the Al.in file so that I could generate the PDOS with d states for PDOS,
but was unsuccessful.
Any suggestions are welcome.

Thanks for your time.


Sai Ramadugu
Department of Chemistry,
University of Iowa
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