Need more kpoints for large DOS
Posted: Thu Aug 02, 2007 8:06 pm
I am working with supercells with little symmetry and need to find site projected DOS for individual atoms. Although a few number of kpoints are sufficient for a SCF calculation, I still need more for an accurate DOS calculation. When I increase the kpoints, in order to converge my total DOS, I reach the physical limitations of the computer and VASP in terms of RAM (memory).
I was wondering if the recent version of VASP 4.6 works with the old tools of rundos and getdos, since I believe they were removed. Or is there another way VASP 4.6 handles this type of problem?
Any information on how to split up these k-points and make them more manageable would be greatly appreciated, thanks.
I was wondering if the recent version of VASP 4.6 works with the old tools of rundos and getdos, since I believe they were removed. Or is there another way VASP 4.6 handles this type of problem?
Any information on how to split up these k-points and make them more manageable would be greatly appreciated, thanks.