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What to do for processing the electronic/spin/partial density or electrostatic potential?

For this calculation you can use the $\mathbf{k}$-points of your ground state run. Therefore, follow this sequence:

  1. Run VASP first:

    1. Total/spin densities are produced (the file CHGCAR) provided that the LCHARG flag in the INCAR file is set to TRUE
    2. To produce a partial charge density (the file PARCHG), specify LPARD=.TRUE. and IBAND with the range of bands to be included (e.g. IBAND= 15 16 17 20) in the INCAR file; see the VASP manual for more details
    3. To work on the local electrostatic potential, the LOCPOT file should be produced by VASP; use LVTOT = .TRUE. in the INCAR file for this
  2. After that you should run do_param to get param.inc file from OUTCAR
  3. Compile lev00 using the script lev00.comp (provided)
  4. Run lev00 as explained in Section 3.6.3
Thus, you will need the following VASP output files:


next up previous contents
Next: Working with SIESTA Up: lev00 and VASP Previous: What to do for   Contents
Lev Kantorovich 2006-05-08