bandstructure of pyrochlores

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vasp2010
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bandstructure of pyrochlores

#1 Post by vasp2010 » Mon Oct 18, 2010 3:24 pm

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!
Last edited by vasp2010 on Mon Oct 18, 2010 3:24 pm, edited 1 time in total.

forsdan
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License Nr.: 173
Location: Gothenburg, Sweden

bandstructure of pyrochlores

#2 Post by forsdan » Mon Oct 18, 2010 4:17 pm

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>
Last edited by forsdan on Mon Oct 18, 2010 4:17 pm, edited 1 time in total.

vasp2010
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Posts: 7
Joined: Wed Oct 06, 2010 2:11 am

bandstructure of pyrochlores

#3 Post by vasp2010 » Tue Oct 19, 2010 8:06 am

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.
Last edited by vasp2010 on Tue Oct 19, 2010 8:06 am, edited 1 time in total.

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