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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/6856b1f4/attachment-0001.htm
