[Pw_forum] Problems about magnetic properties

[shayan hemmatiyan]

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
>
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