[Wien] NEC01 charge leakage too large

[Fecher, Gerhard]

Just to mention, MnO is in reality an antiferromagnet and cannot just be run with the structure file that was attached and the mentioned  initialisation

However, I tested it shortly and MnO was running with that structure file without problems in both cases with and without sp switched on
(I used W2WEB and no k-parallel just on one core)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Rubel, Oleg [rubelo at mcmaster.ca]
Gesendet: Dienstag, 12. November 2024 17:07
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] NEC01 charge leakage too large

Dear Long,

It is my understanding that ‘-prec 1’ still allows for core leakage. I would suggest running ‘-prec 2’ and taking note of the core-valence energy separation Ecut=XX selected by the script (it should be printed somewhere on the screen) and Rmt’s since they should be consistent with Ecut (you can just take the struct file after running ‘-prec 2’). Then you can clean the case folder (leaving the struct file only) and rerun “init_lapw -vxc 13 -ecut XX -rkmax 7 -numk 500”.

I hope it will help,
Oleg

> On Nov 11, 2024, at 10:25 PM, Long Zhang via Wien <wien at zeus.theochem.tuwien.ac.at> wrote:
>
> Caution: External email.
>
> Dear Wien users,
>
> I am running WIEN2k 23.2 with the attached two simple cases.
> The initialization runs OK in both cases.
> init_lapw -vxc 13 -ecut -6.0 -rkmax 7 -numk 500
>
> Then I got the following error when executing run_lapw in both cases.
>
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW2 END
> STOP  CORE  END
> STOP ERROR: NEC01 charge leakage too large
>
> >   stop error
>
> I searched the mail archive and there's a similar question in 2023
> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22819.html)
> where it's suggested to re-run the initialization with only "-prec 1" with no other options.
> I did it, for both cases, but it's not helping.
> What else can I do to fix the too large charge leakage?
>
> Best regards,
> Long
>
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