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What to do for the proper DOS/LDOS calculation ?

Here is a summary of what you must do:

  1. First of all, if you want to get all the benefits of lev00 for the DOS option, run tetr and create $\mathbf{k}$-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
  2. Then run VASP with ICHARG=11 (to fix the density) in the INCAR file (the band-structure option)
  3. After that you should run do_param to get param.inc and band.out files from OUTCAR
  4. Compile lev00 using the script lev00.comp (provided); the file param.inc will be used for that.
  5. 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 $s,p,d$-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 up previous contents
Next: What to do for Up: lev00 and VASP Previous: Utility do_param   Contents
Lev Kantorovich 2006-05-08