[Pw_forum] Problems about magnetic properties

[Duy Le]

This is a well-known situation.
If
    you have modified  set_hubbard_l.f90 and tabd.f90 to add new elements
and if
    you have checked carefully pseudopotential files
but it still gives you the same error,

you should check if you have recompiled the code yet. (hope that you did)

----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Fri, Jun 29, 2012 at 9:45 AM, shayan hemmatiyan <
shayan.hematiyan at gmail.com> wrote:

> Howdy,
>
> Did you copy pseudopotential for all of your elements into pseudo path or
> write them into your input?
>
> Best,
> Shayan
>
> On Jun 29, 2012 8:38 AM, "zafar rasheed" <zafartariq2003 at yahoo.com> wrote:
> >
> > Dear Pwscf Users
> >
> > I want to calculate magnetic properties of ZnTe and ZnSe. But  this
> error occurs.
> >
> > ++++++++++++++++++++++++++++++++++++++++++++
> >  from set_hubbard_l : error #         1
> >      pseudopotential not yet inserted
> > +++++++++++++++++++++++++++++++++++++
> >
> > error occur. I know that I have to do some changing in
> /PW/set_hubbard_l.f90 and tabed.f90
> > by putting
> >
> > ===========================================
> > ! ... other elements
> >      !
> >      CASE( 'H' )
> >         !
> >         hubbard_l =  0
> >         !
> >      CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )===== here i think that I m
> doing some thing wrong but what?
> >         !
> >         hubbard_l =  1
> >         !
> >             CASE DEFAULT
> >         !
> >         hubbard_l = -1
> >         !
> >
> >               WRITE( stdout, '(/,"psd = ",A,/)' ) psd
> >         !
> >
> =============================================================================
> >
> > but  same error occurs.
> >
> > Last time I have do this perform some calculation but now i forget this
> change and I do not write it any where. Would any body help me to correct
> this file.
> >
> > Muhammad Zafar
> > PhD Scholar
> > Department of Physics
> > The Islamia University of Bahawalpur,Pakistan
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
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