Fcc Ni DOS with hybrid functional: Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
No edit summary
 
(10 intermediate revisions by 2 users not shown)
Line 1: Line 1:
Description: fcc Ni DOS using HSE and PBE0 (comparison with PBE)
{{Template:Hybrid_functionals - Tutorial}}


----
== Task ==
*INCAR
<pre>
## 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
Calculate fcc Ni DOS using HSE and PBE0 (comparison with PBE).
  ISMEAR =  -5
  LORBIT=11


  ISPIN=2
== Input ==
  MAGMOM = 1


## Selects the HSE06 hybrid function
=== {{TAG|POSCAR}} ===
#LHFCALC = .TRUE. ; HFSCREEN = 0.2 ;
<pre>
#ALGO = D ; TIME = 0.4 ; LSUBROT = .TRUE.
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>


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


</pre>


*KPOINTS
=== {{TAG|KPOINTS}} ===
<pre>
<pre>
k-points
k-points
Line 35: Line 51:
</pre>
</pre>


*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]]
 
----
{{Template:Hybrid_functionals}}
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


[[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

Retrieved from "https://www.vasp.at/wiki/index.php?title=Fcc_Ni_DOS_with_hybrid_functional&oldid=14725"