?? wrote: > When I run the CrN trimer, I get this error > from tabd:error #1 > pseudopotential not yet inserted > followed the two discussions on pwforum, it is due to tabd.f90 file > don't have the information for Cr. > So I tried to add the information for Cr in the tabd.f90 file, but > whenever I input the occ_loc=4.0,5.0 or 6.0 the error always exists.
I think you should use 5.0 (can you guess why?), but setting occ_loc to 4 or 6 should not cause any crash in the code. Your problem is another, I guess (I can only guess, since you give very little of information...) Are you putting plus U only on Cr or also on N? Are you sure that after modifying tabd the error message is the same that you report? From http://www.democritos.it/pipermail/pw_forum/2004-March/000914.html --- On Mon, 1 Mar 2004, Philippe BARANEK wrote: > Anyone of you have used pwscf with hubbard correction and > could he explain me how to use it because I must do something > wrong, each time I am trying I have got this error message > > "From set_hubbard_l : error # 1 > pseudopotential not yet inserted > Stopping" $ grep set_hubbard_l PW/*f90 $ PW/set_hubbard_l.f90:integer function set_hubbard_l(psd) result (hubbard_l) $ PW/set_hubbard_l.f90: call errore ('set_hubbard_l','pseudopotential not yet inserted', 1) if you look into PW/set_hubbard_l.f90 you will see that only for a few selected elements is the variable hubbard_l defined. If your preferred element (U, I guess) is not in the list, you have to add it: elseif (psd .eq.'Ce' .or. psd .eq.'U') then hubbard_l = 3 else ... ... Paolo --- So, if you had a look to the archives maybe you already discovered that you need to modify also the subroutine set_hubbard_l. > > The electron structure for Cr is [Ar]3d54s1 > Do you have some idea about this? > > What should I do about this and what should be the occ_loc for Cr (in > the tabd.f90 file, it says "the total number of d electrons") What do you think should be "the total number of d electrons" in this case. I hope you have at least an idea about that before using LDA+U. cheers, GS > > Thanks > > Wen Shen > Ph.D candidate > Georgetown University > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
