Need more kpoints for large DOS

Queries about input and output files, running specific calculations, etc.


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nickjer
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Need more kpoints for large DOS

#1 Post by nickjer » 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.
Last edited by nickjer on Thu Aug 02, 2007 8:06 pm, edited 1 time in total.

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Need more kpoints for large DOS

#2 Post by admin » Fri Aug 03, 2007 8:51 am

these 'old' tools are implemented in the standard version of vasp.4.6 already, so you do not need them explicitely anymore.
you can however try to run getdos with a concatenated EIGENVAL file. Please be very careful that the corresponding KPOINTS file gives the k-points (and the list of tetrahedra and their weights, if you use the tetrahedron method) appropriately for the corresponding EIGENVAL file.
Please also note that the weights of the individual states of course have to be adjusted for the increased size of the k-point sets
Last edited by admin on Fri Aug 03, 2007 8:51 am, edited 1 time in total.

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