[Pw_forum] 'd' state pdos for Al

[Sai Kumar Ramadugu]

I have tried to run the as the examples directory suggested for Al and also
other elements.
Sorry I did not frame my question properly.

Here it is:
If I run a pseudopotential generation calculation with iswitch=3, then the
ld1.wfc prints the 3d but the ld1ps.wfc does not print the 3d states and
hence the generated UPF does not 3d in <PP_PSWFC> section.
So how can I add manually the 3d section to the <PP_PSWFC> section?

For reference my input file is as follows: This is from the pslibrary
module of Andrea Dal Corso!
 &input
   title='Al',
   zed=13.0, ! The nuclear charge
   rel=1, ! 1 refers to Scalar Relativistic PP
   config='[Ne] 3s2.0 3p1 3d0', !Electronic configuration
   max_out_wfc = 3,
   iswitch=3, !3 refers to PP generation
   dft='PBE' ! Exchange correlation Functional to be used
 /
 &inputp
   lpaw=.false., ! No projector augmented waves
   pseudotype=3, ! 3 refers to Ultrasoft PP
   lsave_wfc = .true.
   file_pseudopw='Al.pbe-nl-rrkjus_psl.1.0.0.UPF', !File name
   file_wfcusgen='ld1ustest.dat',
   author='SKR',
   lloc=-1, !Angular momentum of the local channel
   rcloc=1.5, !Radius for local pseudopotential
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true., ! non-linear core correction
   new_core_ps=.true., ! Uses Bessel functions
   rcore=1.8, ! Matching radius for the smoothing of the core charge
   tm=.false. ! No Troullier-Martins pseudization, hence uses RRKJ
 /
6
3S  1  0  2.00  0.00  1.50  1.90  0.0
3S  1  0  0.00  6.00  1.50  1.90  0.0
3P  2  1  1.00  0.00  1.50  1.90  0.0
3P  2  1  0.00  3.50  1.50  1.90  0.0
3D  3  2  0.00 -0.10  1.50  1.90  0.0
3D  3  2  0.00  1.00  1.50  1.90  0.0

Any suggestions would help. Thanks again!

Sai


---------------------------------------------
Sai Ramadugu
University of Iowa



On Tue, Dec 23, 2014 at 3:54 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> 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
> >         > _______________________________________________
> >         > Pw_forum mailing list
> >         > Pw_forum at pwscf.org
> >         > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >         _______________________________________________
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> >
> >
> >
> >
> > -----------------------------
> > Sai Ramadugu
> > Department of Chemistry,
> > University of Iowa.
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
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