Fcc Ni DOS with hybrid functional

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Task

Calculate fcc Ni DOS using HSE and PBE0 (comparison with PBE).

Input

POSCAR

fcc Ni
 3.53
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

INCAR

## Plot the spin-polarized DOS of fcc Ni 
## at HSE and PBE0 level, and compare with
## standard PBE.
## Better preconverge with PBE first!
    
 SYSTEM = fcc Ni
 ISMEAR = -5
 LORBIT = 11
     
 ISPIN = 2
 MAGMOM = 1
     
## Selects the HSE06 hybrid function
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
     
## Selects the PBE0  hybrid function
#LHFCALC = .TRUE. ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.

KPOINTS

k-points
0
Gamma
  5  5  5
  0  0  0

Download

fccNi_hybrid_DOS.tgz

Overview > bandgap of Si using different DFT+HF methods > MgO optimum mixing > fcc Ni DOS with hybrid functional > Si bandstructure  > List of tutorials