band structure calculation -- error reading file KPOINTS, line 4
Posted: Mon Dec 01, 2008 9:59 am
Dear all,
Each time I try to perform a band structure calculation, it stopps quickly and I get this error message :
Error reading KPOINTS file
the error occured at line: 4
My KPOINTS is as following :
kpoints for band structure B-G-Y Z-G
10
Line
direct
0.0000 0.5000 0.0000 1 ! B
0.0000 0.0000 0.0000 1 ! Gamma
0.0000 0.0000 0.0000 1 ! Gamma
0.0000 0.0000 0.5000 1 ! Y
0.5000 0.0000 0.0000 1 ! Z
0.0000 0.0000 0.0000 1 ! Gamma
So, I think the problem comes from the fact that coordinates are written in direct mode, according to what was written in the POSCAR file (where my coordinates are in the Direct mode)...
But, even if I change from "direct" to "reciprocal" or "cartesian" in the KPOINTS file and in the POSCAR (just to see what happens, though I knew I should modify the coordinates too
), I always get the same error message...
So, does anyone know where the problem really comes from ?
Thanks in advance !
Each time I try to perform a band structure calculation, it stopps quickly and I get this error message :
Error reading KPOINTS file
the error occured at line: 4
My KPOINTS is as following :
kpoints for band structure B-G-Y Z-G
10
Line
direct
0.0000 0.5000 0.0000 1 ! B
0.0000 0.0000 0.0000 1 ! Gamma
0.0000 0.0000 0.0000 1 ! Gamma
0.0000 0.0000 0.5000 1 ! Y
0.5000 0.0000 0.0000 1 ! Z
0.0000 0.0000 0.0000 1 ! Gamma
So, I think the problem comes from the fact that coordinates are written in direct mode, according to what was written in the POSCAR file (where my coordinates are in the Direct mode)...
But, even if I change from "direct" to "reciprocal" or "cartesian" in the KPOINTS file and in the POSCAR (just to see what happens, though I knew I should modify the coordinates too
), I always get the same error message...So, does anyone know where the problem really comes from ?
Thanks in advance !