When I run the CrN trimer, I get this error<br>from tabd:error #1<br>pseudopotential not yet inserted<br>followed the two discussions on pwforum, it is due to tabd.f90 file don't have the information for Cr.<br>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.<br>
<br>The electron structure for Cr is [Ar]3d54s1<br>Do you have some idea about this?<br><br>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")<br>
<br>Thanks<br><br>Wen Shen<br>Ph.D candidate<br>Georgetown University<br>