[Pw_forum] Problems about magnetic properties

zafar rasheed zafartariq2003 at yahoo.com
Fri Jun 29 15:38:44 CEST 2012


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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