[Pw_forum] 'd' state pdos for Al
paolo.giannozzi at uniud.it
Mon Dec 22 22:34:20 CET 2014
On Mon, 2014-12-22 at 12:37 -0600, Sai Kumar Ramadugu wrote:
> 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.
"no matter" as long as you use a PP for Al containing no d atomic
states. It is also possible to manually add atomic d states from
an atomic calculation to the <PP_PSWFC> tag
> 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
> Pw_forum mailing list
> Pw_forum at pwscf.org
More information about the users