My Community

Hi,
I wanted to try to calculate bandstructure for pyrochlores and I received the error message as follows:

| |
| The linear tetrahedron method can not be used with the KPOINTS file |
| (generation of strings of k-points) |

I want to kown the reason! The following are INCAR , KPOINTS.
INCAR:SYSTEM=cpp

IBRION=-1
ISIF=3
NSW=1
ICHCARG =11
NELM=50
ISMEAR=-5
SIGMA = 0.05
NBANDS=250
LREAL=.TRUE.
ISPIN=2
ENCUT = 650
LWAVE = .TRUE.
LCHARG = .TURE.
LAECHG = .TURE.

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 3 -1 -1
LDAUU = 6.9 0.00 0.00
LDAUJ = 0.0 0.00 0.00
LDAUPRINT = 2


KPOINTS:
m-points of cpp
10
Line-mode
rec
0.500 0.750 0.250 ! W
0.500 0.500 0.500 ! L

0.500 0.500 0.500 ! L
0.000 0.000 0.000 ! G

0.000 0.000 0.000 ! G
0.500 0.500 0.500 ! X

0.500 0.500 0.500 ! X
0.500 0.750 0.250 ! W

What are the possible causes for this error message?
thank you in advance!

You have misspelled 'ICHARG' as 'ICHCARG', and hence you are doing a self-consistent run for which the use of the linear tetrahedron method (ISMEAR = -5) will give the above message for your KPOINTS-file.

Please also note that you have misspelled TRUE at two places as well.

Cheers,
/Dan
<span class='smallblacktext'>[ Edited Mon Oct 18 2010, 06:19PM ]</span>

Thank you very much, Dan! I am a frsehman on VASP. So I always make some basic mistakes. I want to do the calculation of band-structures about pyrochlores. But I face some difficulty . I am exploring this. I am very appreciated to your help.