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DOS at Fermi energy

Posted: Tue Feb 07, 2006 5:39 pm
by brsahu
Dear VaspUsers,

Is the total or partial(l-m projected) DOS at Fermi energy is written to OUTCAR file or DOSCAR file?

I could not find it in OUTCAR or DOSCAR file. When we setup the grid points with EMIN and EMAX, depending upon the number of grid points and EMIN,EMAX, it is possible that the DOS at Fermi
energy is not calculated and written ie it is skipped due to interval width.

Sahu

DOS at Fermi energy

Posted: Tue Feb 07, 2006 8:53 pm
by user
They are all in the DOSCAR file, see: http://cms.mpi.univie.ac.at/vasp/vasp/node71.html
but you have to set, for instance, LORBIT=11.

DOS at Fermi energy

Posted: Thu Feb 09, 2006 9:35 am
by admin
if E_f is skipped in DOSCAR due to the interpolation of the E-grid points between EMIN and EMAX, you can either
1) interpolate the DOS written in DOSCAR to DOS(E_f) from the DOS at the grid-points below and above E_f
2) use a finer NEDOS grid if the interval is too big to allow for reasonable interpolation