[Pw_forum] pseudo potential generation problem

[yumin qian]

Thanks for your help , I did it following your suggestion ,and the output
gives

     task #         0
     from run_pseudo : error #         1
     Errors in PS-KS equation
I don't know  what cause this error.
thank you
2008/12/15 Guido Fratesi <fratesi at mater.unimib.it>

> Dear Yumin,
> try changing
>   5S  1  0  2.00  0.50  2.10  2.60  0.00
> to
>   5S  1  0  2.00  0.00  2.10  2.60  0.00
> (a value different from zero means that you are specifying the energy
> for an empty state, which is what you might want to do in order to add a
> second projector for the same state, in that case with charge=0)
> Hope this helps,
> Guido
>
> On Mon, 15 Dec 2008, yumin qian wrote:
>
> >>
> >> Dear PWSCF users
> >>
> >        I  meet a problem in pseudo potential generation using the
> 'atomic'
> > package
> >        I meet various problems such as
> >      from run_pseudo : error #         1
> >     Errors in PS-KS equation
> >
> >
> >
> >      from ld1_readin : error #         1
> >     unbound states must be empty
> >
> >
> >     from ld1_readin : error #         1
> >     only one local channel
> >
> >
> >       I think all of the problems arise from the wrong setting of
> > PseudoPotentialGenerationCards
> >        my question is  how to set this section to avoid this error .Is
> > there a general reference about the setting of this section ?
> > I look into the atomic_doc folder ,but I can not  find the solution .
> >
> > this is my input file
> > &input
> >        title='Sr',
> >        zed=38.0,
> >        rel=0,
> >        iswitch=3,
> >        rlderiv=2.50,
> >        eminld=-4.0,
> >        emaxld=4.0,
> >        deld=0.02,
> >        config='[Kr] 5s2 5p0',
> >        dft='LDA'
> > /
> > &inputp
> >        pseudotype=2,
> >        lloc=0,
> >        file_pseudopw='Sr_LDA_TM.UPF',
> >        nlcc=.true.,
> >        tm=.true.,
> >        rcore=1.2,
> >        rcloc=2.0
> > /
> > 2
> > 5P  2  1  0.00  0.00  2.20  3.40  0.00
> > 5S  1  0  2.00  0.50  2.10  2.60  0.00
> > ~
> >
> > the output gives :
> >      from ld1_readin : error #         1
> >     unbound states must be empty
> >
> >
> > Can anyone help me , many thanks.
> >
> >
> >
> >
>
> --
> Guido Fratesi
>
> Dipartimento di Scienza dei Materiali
> Universita` degli Studi di Milano-Bicocca
> via Cozzi 53, 20125 Milano, Italy
>
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-- 
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
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