[Vasp] How to do the Total DOS calculation

 

We need the 4 input files for a SCF calculation and modified INCAR KPOINT files for dos calculation

POSCAR

fcc Si:
 3.9
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

     Fcc Si lattice constant of 3.9  .
    1 atom per unit cell.

 

INCAR

System = fcc Si
ISTART = 0 ; ICHARG = 2
ENCUT = 240
ISMEAR = 0; SIGMA = 0.1

    Initial charge density form overlapping atoms.
    Energy cutoff of 240 eV from POTCAR file.
 

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

 

POTCAR

Download the pseudopotential file from this link POTCAR

NB: you can download the input files from fccSi.tgz

 

SCF calculation

First we need to do a scf calculation to get the  CHGCAR file

 

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https://vasp-algerien1970.blogspot.com/2022/02/how-to-do-total-dos-calculation.html