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What to do for the proper DOS/LDOS calculation ?
Here is a summary of what you must do:
- First of all, if you want to get all the benefits of lev00
for the DOS option, run tetr and create -points
for the DOS in the KP-menu, Section 2.6.6.2; save changes
in the KPOINTS file (option S), the file brill.dat
will be created automatically
- Then run VASP with ICHARG=11 (to fix the density)
in the INCAR file (the band-structure option)
- After that you should run do_param to get param.inc
and band.out files from OUTCAR
- Compile lev00 using the script lev00.comp
(provided); the file param.inc will be used for that.
- Run lev00 as explained in Section 3.6.2
In the case of the DOS calculation, you need only OUTCAR
file after the VASP run. In the case of the -projected
DOS calculation (LDOS), you will also need the PROCAR file
to be produced by VASP in the band-structure run if
RWIGS are specified in the INCAR file. These parameters
define the radii of the spheres for the LDOS calculation, see the
VASP manual.
Next: What to do for
Up: lev00 and VASP
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Lev Kantorovich
2006-05-08