User:Kcpitike

Personal VASP tutorial

 * Electronic Density of States


 * 1) We are required to have a relaxed structure of interest
 * 2) Two jobs are required to be sent to create electronic density of states through VASP
 * 3) Firstly create charge density and then do a nonself-consistent run with desired KPOINTS
 * 4) First job INCAR

PREC  = Accurate

ENCUT = 900

LREAL = FALSE

ISMEAR = 0

EDIFF = 1E-6

NSW   = 0

MAXMIX = 80

IBRION = 1

ISIF  = 2

ICHARG = 2


 * 1) Second job INCAR, change ICHARG = 2 to ICHARG = 11
 * 2) Also choose reasonable KPOINTS respective to the symmetry