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

[Gabriele Sclauzero]

文沈 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
> 
> 
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