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Posted: **Thu Jun 01, 2006 1:16 pm**

Hello,

I have followed the procedure to get a accurate DOS, by running at first
a run with few k-points, and then a second run with increased number
of k-points and with ICHARG=11 in INCAR.

When I start the second run, I get this error message:

Code: Select all

 running on    4 nodes
 distr:  one band on    1 nodes,    4 groups
 vasp.4.6.28 25Jul05 complex 
 POSCAR found :  1 types and   32 ions
 scaLAPACK will be used
 WARNING: for PREC=h ENMAX is automatically increase by 25 %
        this was not the case for versions prior to vasp.4.4
 LDA part: xc-table for Pade appr. of Perdew

 VERY BAD NEWS! internal error in subroutine IBZKPT:
 NKZ>IKPTD      81

 VERY BAD NEWS! internal error in subroutine IBZKPT:
 NKZ>IKPTD      81

 VERY BAD NEWS! internal error in subroutine IBZKPT:
 NKZ>IKPTD      81

 VERY BAD NEWS! internal error in subroutine IBZKPT:
 NKZ>IKPTD      81

I appreciate advice or comments on what I have been doing wrong.

Thanks,
Rob.

Posted: **Thu Jun 01, 2006 3:03 pm**

the parameter IKPTD is set to 45 in main.F (in vasp.4.4 and in vasp.4.6), so either choose a smaller number of k-points along each direction or increase IKPTD, (and NKDIMD and NTETD) in main.F and recompile vasp.

Posted: **Tue Jun 29, 2010 9:29 am**

Sir,

Would it be sufficient to increase the NKDIMD and NTETD proportionate to increase in IKPTD, in that case?

Thanks and Regards,
Phani kanth

Posted: **Thu Jul 01, 2010 7:29 am**

yes, absolutely, please set these 3 parameters to the values needed for your k-mesh

Posted: **Fri Mar 08, 2013 5:01 am**

mkpoints.F not main.F

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VERY BAD NEWS! internal error in subroutine IBZKPT ??

VERY BAD NEWS! internal error in subroutine IBZKPT ??

VERY BAD NEWS! internal error in subroutine IBZKPT ??

VERY BAD NEWS! internal error in subroutine IBZKPT ??

VERY BAD NEWS! internal error in subroutine IBZKPT ??

VERY BAD NEWS! internal error in subroutine IBZKPT ??