bandstructure of pyrochlores
Posted: 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!
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!