Dear all,
I'm trying to follow the tutorial on the manual to do the Berry phase calculation
for the first time. However, I stopped at the step "Calculation 2" with
the following error:
VERY BAD NEWS! internal error in subroutine IBZKPT:
Fatal error: unable to match k-point! 0
I used exactly the same KPOINTS and POSCAR as in the manual.
For the POTCAR, I used USPP-LDA (Na_pv and standard F).
And my INCAR looks like:
SYSTEM = NaF
ISMEAR = -5
PREC = Accurate
#LBERRY = .TRUE.
#IGPAR = 2
#NPPSTR = 6
#DIPOL = 0.25 0.25 0.25
After the SCF "Calculation 1", I switched on the Berry phase calculation by
commenting out the last four lines. Then, I got the error message above.
Any idea? Do I need to modify KPOINTS after "Calculation 1"?
My VASP version is 4.6.28.
Thanks a bunch
Eric
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Problem on Berry phase calculation
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Problem on Berry phase calculation
Last edited by ericsun on Sun Apr 09, 2006 9:09 am, edited 1 time in total.
Problem on Berry phase calculation
"ISMEAR = 0; SIGMA =0.1" solves the problem.
Probably, it's because the k-point string doesn't form tetrahedrons
in a Berry-phase calculation.
Sorry for spamming here.
Probably, it's because the k-point string doesn't form tetrahedrons
in a Berry-phase calculation.
Sorry for spamming here.
Last edited by ericsun on Sun Apr 09, 2006 1:35 pm, edited 1 time in total.
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Problem on Berry phase calculation
No, thank you. Your post helped me today! Got the same error and the same soln. worked.
Last edited by jlbettis on Thu Aug 04, 2011 2:00 am, edited 1 time in total.
VASP 5.2.11
Cray XE6
Cray XE6