Fcc Ni DOS with hybrid functional: Difference between revisions

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Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)
{{Template:Hybrid_functionals - Tutorial}}


----
== Task ==
*{{TAG|INCAR}}
 
Calculate fcc Ni DOS using HSE and PBE0 (comparison with PBE).
 
== Input ==
 
=== {{TAG|POSCAR}} ===
<pre>
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
</pre>
 
=== {{TAG|INCAR}} ===


  ## Plot the spin-polarized DOS of fcc Ni  
  ## Plot the spin-polarized DOS of fcc Ni  
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   {{TAGBL|MAGMOM}} = 1
   {{TAGBL|MAGMOM}} = 1
        
        
  ## Selects the HSE06 hybrid function
  ## Selects the HSE06 hybrid functional
  #{{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|HFSCREEN}} = 0.2 ;
  #{{TAGBL|LHFCALC}} = .TRUE. ; {{TAGBL|HFSCREEN}} = 0.2 ;
  #{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE.
  #{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE.
        
        
  ## Selects the PBE0  hybrid function
  ## Selects the PBE0  hybrid functional
  #{{TAGBL|LHFCALC}} = .TRUE. ;
  #{{TAGBL|LHFCALC}} = .TRUE. ;
  #{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE.
  #{{TAGBL|ALGO}} = D ; {{TAGBL|TIME}} = 0.4 ; {{TAGBL|LSUBROT}} = .TRUE.




*{{TAG|KPOINTS}}
=== {{TAG|KPOINTS}} ===
<pre>
<pre>
k-points
k-points
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</pre>
</pre>


*{{TAG|POSCAR}}
== Calculation ==
<pre>
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
 
</pre>


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS.tgz fccNi_hybrid_DOS.tgz]
[[Media:FccNi hybrid DOS.tgz| fccNi_hybrid_DOS.tgz]]
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
{{Template:Hybrid_functionals}}


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 20:08, 14 March 2022

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 functional
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
     
## Selects the PBE0  hybrid functional
#LHFCALC = .TRUE. ;
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.


KPOINTS

k-points
0
Gamma
  5  5  5
  0  0  0

Calculation

Download

fccNi_hybrid_DOS.tgz