[Wien] NEC01 charge leakage too large

[Peter Blaha]

Hi,

You have to learn a few wien2k "rules".

i) How did you create the struct files ?  Always set the sphere sizes 
according to the recommendations (see below).

ii) It is VERY important that you use     setrmt  to set proper RMT 
radii. If you want to change lattice parameters or optimize positions, 
you may want to reduce the RMT  using   setrmt -r 3    or similar.
Remember: in order to compare total energies, RMTs (and RKMAX) should be 
identical (or "equivalent").

iii) During initialization observe the output of lstart, which lists all 
orbitals of all atoms, their energies and in particular the "charge 
leakage". If it is too large, it will create a -lcore file for you, or 
with -prec 2 will rerun lstart with a smaller -ecut automatically to 
avoid any core leakage.

iv) The init_lapw   has now these   -prec 0-3/0-3n (for semiconductors) 
switches and it is highly recommended to use them (and not set emin, 
rkmax, k-points manually - except you "know what you are doing").
For such small cases I would always use -prec 2 (2n), larger one can 
start with -prec 1. When you do large force minimizations -prec 0 might 
be a good choice (at the beginning) until the forces are small.

-----------------
The error occurred in MIXER, thus you should not only provide the "stop 
Error" statement, but check    *.error  files and *scfm, *outputm (m for 
mixer) and *dayfile.
You may find more information which may give you a hint what was wrong.



Am 12.11.2024 um 04:25 schrieb Long Zhang via Wien:
> 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 <https://www.mail-archive.com/ 
> wien at 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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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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