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.
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") Thanks Wen Shen Ph.D candidate Georgetown University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090615/a7ac0f31/attachment.htm
