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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120629/62cdcc41/attachment.htm
