[Wien] NEC01 charge leakage too large

[Rubel, Oleg]

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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