Explicit k-points for older VASP version
Posted: Thu Aug 07, 2008 11:17 pm
Dear All,
I am relatively new to VASP (not a complete beginner) and am trying to calculate the DOS and bandstructure of Si (for example). Following the VASP handson.pdf I was successful with the DOS but not with bandstructure. After much searching I found that the explicit form of the k-points file given in the handson.pdf is only good for VASP 4.6. However, I am presently using 4.4.5 and at present do not have access to 4.6.
Can someone please give me some guidance on how to enter the explicit k-points in the KPOINTS file so that I can generate the bandstructure? I know that following the sc calculation the IBZK file will contain the k-points.
1) Can I just copy IBZK into KPOINTS?
2) Should I inlcude the tetrahedra?
3) Should I change the weighting for each k-point to one (1) or leave it as found in the IBZK file?
4) Will this include the high symmetry directions for the band structure?
Also, I am on a WinXP system (sorry) and do not have easy access to linux so p4vasp is not handy for viewing the bandstructure. Can someone please give hints on how to format the EIGENVAL data so I can plot it with gnuplot (or something similar)?
Any other suggestions you have would be much appreciated.
Thanks very much for any help you can provide.
<span class='smallblacktext'>[ Edited ]</span>
I am relatively new to VASP (not a complete beginner) and am trying to calculate the DOS and bandstructure of Si (for example). Following the VASP handson.pdf I was successful with the DOS but not with bandstructure. After much searching I found that the explicit form of the k-points file given in the handson.pdf is only good for VASP 4.6. However, I am presently using 4.4.5 and at present do not have access to 4.6.
Can someone please give me some guidance on how to enter the explicit k-points in the KPOINTS file so that I can generate the bandstructure? I know that following the sc calculation the IBZK file will contain the k-points.
1) Can I just copy IBZK into KPOINTS?
2) Should I inlcude the tetrahedra?
3) Should I change the weighting for each k-point to one (1) or leave it as found in the IBZK file?
4) Will this include the high symmetry directions for the band structure?
Also, I am on a WinXP system (sorry) and do not have easy access to linux so p4vasp is not handy for viewing the bandstructure. Can someone please give hints on how to format the EIGENVAL data so I can plot it with gnuplot (or something similar)?
Any other suggestions you have would be much appreciated.
Thanks very much for any help you can provide.
<span class='smallblacktext'>[ Edited ]</span>