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
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chemofish
VERY BAD NEWS! internal error in subroutine IBZKPT
Last edited by chemofish on Thu Aug 28, 2008 5:21 am, edited 1 time in total.
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support_vasp
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Re: VERY BAD NEWS! internal error in subroutine IBZKPT
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