VERY BAD NEWS! internal error in subroutine IBZKPT
Moderators: Global Moderator, Moderator
VERY BAD NEWS! internal error in subroutine IBZKPT
I encountered EIGHT continuous error messages before the calculation started:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 96
However, the calculation reached required accuracy and structural energy minimisation is successfully stopped. IS the result still reliable?
I used INCAR file as follow:
ISTART=0
ICHARG=2
PREC=High
EDIFF=1E-6
EDIFFG=1E-5
NSW=400
IBRION=2
NELMIN=8
ISYM=0
ISIF=3
ISMEAR=0
ISPIN=2
LREAL=Auto
LWAVE=.FALSE.
LORBIT=11
Could any expert tell me the underlying reason for this warning?
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. 96
However, the calculation reached required accuracy and structural energy minimisation is successfully stopped. IS the result still reliable?
I used INCAR file as follow:
ISTART=0
ICHARG=2
PREC=High
EDIFF=1E-6
EDIFFG=1E-5
NSW=400
IBRION=2
NELMIN=8
ISYM=0
ISIF=3
ISMEAR=0
ISPIN=2
LREAL=Auto
LWAVE=.FALSE.
LORBIT=11
Could any expert tell me the underlying reason for this warning?
Last edited by chemofish on Thu Aug 28, 2008 5:21 am, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: VERY BAD NEWS! internal error in subroutine IBZKPT
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP