Fcc Ni DOS with hybrid functional: Difference between revisions

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Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)
Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)



Revision as of 08:33, 19 May 2017

Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)


## 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.


k-points
0
Gamma
  5  5  5
  0  0  0
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

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