[Pw_forum] Dear all, a question about the tabd.f90 file

[文沈]

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
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