[Pw_forum] generating pseudopotential problem

[premlata pandit]

First thanks for your suggestions
I did calculation as per your suggestion but still I couldn't get success.
there is an error (error in DGETRF) has come in output.
you  suggest to include p and d projector, so my question is which orbital
(inner, outer or both), we should include in calculation.
kindly give me useful suggestion regarding my problem.

Thank You sir

On Wed, Jan 21, 2009 at 8:52 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

> I've not much experience in producing PP, but I recognize some problems in
> your input
> file. I can point them out, while you wait for a more definitive reply...
>
> premlata pandit wrote:
> > Dear  Pwscf User
> >  We have generated ultrasoft pseudopotential for Pm by using following
> > configuration
> >        4F     4     3     5.00    0.00     2.10    2.10    2.50
> >        4F     4     3     0.00   -0.10     2.10    2.10    3.50
>
> These two rows look strange to me. If you want to generate US PP, you need
> at least 2
> energies for each channels and specify the 2nd cutoff radius bigger than
> the first. They
> are the same for the channels you want pseudize within the norm-conserving
> recipe.
> I don't understand if your input above is for US with rel=1 or for NC with
> rel=2.
> In the relativistic case (rel=2), for each l, the number of projectors
> doubles (you have
> one with j=l+1/2 and another with j=l-1/2, where j is the number you
> specify in the last
> column).
> So, your input for relativistic USPP should look more like:
>
>         4F     4     3     5.00    0.00     2.10    2.40    2.50
>         4F     4     3     0.00   -0.10     2.10    2.40    2.50
>         4F     4     3     0.00    0.00     2.10    2.40    3.50
>         4F     4     3     0.00   -0.10     2.10    2.40    3.50
>
> Of course this is not sufficient to get a relativistic US-PP, you need to
> play a lot with
> cut-off radius and energies as well as maybe adding p or d projectors... it
> is usually a
> difficult task to obtain a working PP for rare earth elements.
>
> >        6S     1     0     2.00    0.00     2.40    2.40    0.50
> >
> >   By using above configuration, we have got output.
>
> This does not mean that the PP will work correctly elsewhere than the atom
> in the
> configuration used for generating the PP...
>
> My suggestion is to look at the input files for PP generation in
> espresso/atomic_doc/pseudo_library/LDA/REL/ and understand what you need to
> specify.
>
> Regards
>
> GS
>
>
>
> >But when we used
> > split 4F configuration ( i.e. more than 2 ), we found some error.
> >  The input file Pm2.in, which is used to generated pp, is also attached
> > with this mail.
> >  There are some question -
> >  1. is input file and generated pseudopotential is correct?
> >  2. Why we did not get results, when we used split 4F configuration ?
> >    anyone can help me , i would be greatful.
> >
> > Premlata Pandit
> > Ph.d. student,
> > Barkatullah university,
> > Bhopal 462026,
> > MP, India
> >
> >
> > ------------------------------------------------------------------------
> >
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> > Pw_forum at pwscf.org
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>
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
> | c/o:   SISSA & CNR-INFM Democritos,              |
> |        via Beirut 2-4, 34014 Trieste (Italy)     |
> | email: sclauzer at sissa.it                         |
> | phone: +39 040 3787 511                          |
> | skype: gurlonotturno                             |
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-- 
With Regards
Premlata Pandit
Ph.d. student,
Barkatullah university,
Bhopal 462026,
MP, India
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