vasp计算时emax和emin怎么设置
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http://cms.mpi.univie.ac.at/vasp/vasp/EMIN_EMAX_NEDOS_tag.html
EMIN, EMAX, NEDOS tag
EMIN=[real] EMAX=[real] NEDOS=[integer]
Default
EMIN = - (lowest KS-eigenvalue - )
EMIN = - (highest KS-eigenvalue + )
NEDOS = 301
= max(10SIGMA, 0.05[(KS
EMIN = minimum energy for evaluation of DOS
EMAX = maximum energy for evaluation of DOS
NEDOS= number of grid points in DOS
The first two tags determine the energy-range in eV for which the DOS is calculated. VASP evaluates the DOS each NBLOCK steps and writes the DOS after NBLOCK*KBLOCK steps to the file DOSCAR. If you are not sure where the region of interest lies, set EMIN to a value larger than EMAX.
