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
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brsahu
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DOS at Fermi energy
Last edited by brsahu on Tue Feb 07, 2006 5:39 pm, edited 1 time in total.
Dr. Bhagawan Sahu
Research Associate
Mircroelectronics Research Center
Univerisity of Texas at Austin
10100, Burnet Road, Bldg 160
Austin TX 78758, USA
Research Associate
Mircroelectronics Research Center
Univerisity of Texas at Austin
10100, Burnet Road, Bldg 160
Austin TX 78758, USA
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user
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DOS at Fermi energy
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.
but you have to set, for instance, LORBIT=11.
Last edited by user on Tue Feb 07, 2006 8:53 pm, edited 1 time in total.
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admin
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DOS at Fermi energy
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
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
Last edited by admin on Thu Feb 09, 2006 9:35 am, edited 1 time in total.