[Pw_forum] 'd' state pdos for Al
Sai Kumar Ramadugu
sramadugu at gmail.com
Mon Dec 22 23:58:46 CET 2014
After your email, I checked to see how this can be added. The ld1ps.wfc has
the values for 3s, 3p in the case of Al and those are printed in the
<PP_PSWFC> tag in a four column format. If I just do a all electron
calculation with iswitch=1, then the ld1.wfc prints the 3d but that
calculation will not generate the ld1ps.wfc from which the 3d atomic states
would be written to the pseudopotential file.
How can I manually add the atomic d states to the <PP_PSWFC>? If there is
something that I dont understand, I am willing to read more to implement
it. Please point me!
Thanks for your time again!
On Mon, Dec 22, 2014 at 3:34 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
> 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.
> > Regards
> > Sai
> > --------------------------------------
> > Sai Ramadugu
> > Department of Chemistry,
> > University of Iowa
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Department of Chemistry,
University of Iowa.
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