K-point co-ordinateds not detected from KPOINTS file
Posted: Sun Dec 11, 2022 8:24 am
Q1] In part A, it is not detecting the co-ordinates of the high symmetry K-points from the file, why? (part A shows the part of the OUTCAR file mentioning KPOINTS) (KPOINTS file in .rar file attached)
Q2] In part B, it is not detecting the whole high symmetry path but the partial one Ex: actual path is (g-X-M-g-Z-R-A-Z X-R M-A) but in outcar it shows (g-X-M-g-Z-R-A) , why?
A]
KPOINTS: k-points for bandstructure g-M-x-g-Z-A
Interpolating k-points between supplied coordinates.
Line segments in fractional coordinates (reciprocal lattice):
Generated 100 points on each line segment, for a total of 0 k-points:
Following reciprocal coordinates:
Coordinates Weight
Following cartesian coordinates:
Coordinates Weight
But it should be like as below (This is using another KPOINTS file)
B]
[
KPOINTS: k-points for bandstructure g-X-M-g-Z-R-A
Interpolating k-points between supplied coordinates.
Line segments in fractional coordinates (reciprocal lattice):
0.000000 0.000000 0.000000 ... 0.000000 0.500000 0.000000
0.000000 0.500000 0.000000 ... 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 ... 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 ... 0.000000 0.000000 0.500000
0.000000 0.000000 0.500000 ... 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 ... 0.500000 0.500000 0.500000
0.500000 0.500000 0.500000 ... 0.000000 0.000000 0.500000
0.000000 0.500000 0.000000 ... 0.000000 0.500000 0.500000
0.500000 0.500000 0.000000 ... 0.500000 0.500000 0.500000
Generated 100 points on each line segment, for a total of 900 k-points:
]
[
This is for KPOINTS file
k-points for bandstructure g-X-M-g-Z-R-A-Z X-R M-A
100
line
reciprocal
0.00000 0.00000 0.00000 0
0.00000 0.50000 0.00000 20
0.00000 0.50000 0.00000 0
0.50000 0.50000 0.00000 10
0.50000 0.50000 0.00000 0
0.00000 0.00000 0.00000 10
0.00000 0.00000 0.00000 0
0.00000 0.00000 0.50000 100
0.00000 0.00000 0.50000 0
0.00000 0.50000 0.50000 20
0.00000 0.50000 0.50000 0
0.50000 0.50000 0.50000 15
0.50000 0.50000 0.50000 0
0.00000 0.00000 0.50000 10
0.00000 0.50000 0.00000 0
0.00000 0.50000 0.50000 8
0.50000 0.50000 0.00000 0
0.50000 0.50000 0.50000 7
]
Q2] In part B, it is not detecting the whole high symmetry path but the partial one Ex: actual path is (g-X-M-g-Z-R-A-Z X-R M-A) but in outcar it shows (g-X-M-g-Z-R-A) , why?
A]
KPOINTS: k-points for bandstructure g-M-x-g-Z-A
Interpolating k-points between supplied coordinates.
Line segments in fractional coordinates (reciprocal lattice):
Generated 100 points on each line segment, for a total of 0 k-points:
Following reciprocal coordinates:
Coordinates Weight
Following cartesian coordinates:
Coordinates Weight
But it should be like as below (This is using another KPOINTS file)
B]
[
KPOINTS: k-points for bandstructure g-X-M-g-Z-R-A
Interpolating k-points between supplied coordinates.
Line segments in fractional coordinates (reciprocal lattice):
0.000000 0.000000 0.000000 ... 0.000000 0.500000 0.000000
0.000000 0.500000 0.000000 ... 0.500000 0.500000 0.000000
0.500000 0.500000 0.000000 ... 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 ... 0.000000 0.000000 0.500000
0.000000 0.000000 0.500000 ... 0.000000 0.500000 0.500000
0.000000 0.500000 0.500000 ... 0.500000 0.500000 0.500000
0.500000 0.500000 0.500000 ... 0.000000 0.000000 0.500000
0.000000 0.500000 0.000000 ... 0.000000 0.500000 0.500000
0.500000 0.500000 0.000000 ... 0.500000 0.500000 0.500000
Generated 100 points on each line segment, for a total of 900 k-points:
]
[
This is for KPOINTS file
k-points for bandstructure g-X-M-g-Z-R-A-Z X-R M-A
100
line
reciprocal
0.00000 0.00000 0.00000 0
0.00000 0.50000 0.00000 20
0.00000 0.50000 0.00000 0
0.50000 0.50000 0.00000 10
0.50000 0.50000 0.00000 0
0.00000 0.00000 0.00000 10
0.00000 0.00000 0.00000 0
0.00000 0.00000 0.50000 100
0.00000 0.00000 0.50000 0
0.00000 0.50000 0.50000 20
0.00000 0.50000 0.50000 0
0.50000 0.50000 0.50000 15
0.50000 0.50000 0.50000 0
0.00000 0.00000 0.50000 10
0.00000 0.50000 0.00000 0
0.00000 0.50000 0.50000 8
0.50000 0.50000 0.00000 0
0.50000 0.50000 0.50000 7
]