[Pw_forum] Error during DFT+U calculation using pw.x

[Matteo Cococcioni]

Dear Sai,

try to double-check the changes you did in those routines. If they were
consistent with what it was already in there it should work.

Of course you need to recompile the code after updating the routines.

Best,

Matteo

On Fri, May 12, 2017 at 11:54 AM, Sai Phani <sai.phani96 at gmail.com> wrote:

> Dear all,
> I am trying to perform DFT+U calculation for pure lithium ion but the
> calculation is getting stopped within few seconds after the submission with
> the following error message in the CRASH file,
>
>
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%
>      task #         6
>      from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      task #         9
>      from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      task #         5
>      from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
> I had gone through the previous FAQ's and it was mentioned that the
> "angular momentum" and the "approximate occupation" in *set_hubbard_l.f90*
> and *tabd.f90* files.
> I had set the values of hubbard_l = 1 and 2 in *set_hubbard_l.f90* and
> hubbard_occ = 1.d0 in *tabd.f90 *but still the problem persists.
>
> Could anyone of you suggest me the way of rectifying this problem to run
> it successfully.
>
>
>
>
> Thanks & Regards,
> Sai Phani Kumar. V,
> Research Scholar (PhD),
> Quantum and Molecular Engineering Laboratory,
> Department of Chemical Engineering,
> Indian Institute of Technology Kharagpur,
> India-721302.
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170512/5c75d092/attachment.html>