[Pw_forum] 'd' state pdos for Al

[Paolo Giannozzi]

Run the atomic code with a pseudopotential (examples in the
distribution) and you will have the ld1ps.wfc file

P.

On Mon, 2014-12-22 at 16:58 -0600, Sai Kumar Ramadugu wrote:
> Dear Paolo,
> 
> 
> 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!
> 
> 
> Regards
> Sai Ramadugu
> 
> On Mon, Dec 22, 2014 at 3:34 PM, Paolo Giannozzi
> <paolo.giannozzi at uniud.it> wrote:
>         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
>         
>         Paolo
>         
>         > 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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> 
> 
> 
> -----------------------------
> Sai Ramadugu
> Department of Chemistry,
> University of Iowa. 
> 
> 
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