Fcc Ni DOS with hybrid functional: Difference between revisions
Vaspmaster (talk | contribs) No edit summary |
No edit summary |
||
| Line 2: | Line 2: | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
<pre> | <pre> | ||
## Plot the spin-polarized DOS of fcc Ni | ## Plot the spin-polarized DOS of fcc Ni | ||
| Line 26: | Line 26: | ||
</pre> | </pre> | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
<pre> | <pre> | ||
k-points | k-points | ||
| Line 35: | Line 35: | ||
</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
fcc Ni | fcc Ni | ||
| Line 47: | Line 47: | ||
</pre> | </pre> | ||
== Used INCAR Tags == | |||
{{TAG|ALGO}}, {{TAG|HFSCREEN}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|LHFCALC}}, {{TAG|LORBIT}}, {{TAG|LSUBROT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS.tgz fccNi_hybrid_DOS.tgz] | [http://www.vasp.at/vasp-workshop/examples/fccNi_hybrid_DOS.tgz fccNi_hybrid_DOS.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 10:26, 17 February 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
Used INCAR Tags
ALGO, HFSCREEN, ISMEAR, ISPIN, LHFCALC, LORBIT, LSUBROT, MAGMOM, SYSTEM
Download
To the list of examples or to the main page