[Wien] NEC01 charge leakage too large

Long Zhang lzhang7 at ameslab.gov
Tue Nov 12 04:25:38 CET 2024


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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