Dear Sir, pseudopotential is in another directory. I use path. But this probleum is due missing setting in set_ hubbarad_ l and tabed file present in PW. Any help will be appriciated
Muhammad Zafar PhD Scholar ?Department of Physics ?The Islamia University of Bahawalpur,Pakistan > 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.htm ------------------------------ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum End of Pw_forum Digest, Vol 60, Issue 47 **************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/6d32dea2/attachment.htm
