Ni 111 surface relaxation: Difference between revisions

From VASP Wiki
Line 38: Line 38:
   {{TAGBL|IBRION}} = 1
   {{TAGBL|IBRION}} = 1


*Same {{TAG|INCAR}} file as for {{TAG|Ni 100 surface relaxation}}.
*Same {{TAG|INCAR}} file as for {{TAG|Ni 100 surface relaxation}}, but spin polarization neglected.
*Spin polarization neglected.


=== {{TAG|KPOINTS}} ===
=== {{TAG|KPOINTS}} ===

Revision as of 08:59, 16 May 2017

Task

Relaxation of the first two layers of a Ni (111) surface.

Input

POSCAR

 fcc (111) surface
  3.53
   .70710678  .0000000  .000000
 -0.35355339 0.6123724  .000000
   .000000    .000000  5.1961524
    5
selective dynamics
direct
   .00000000   .00000000   .00000000  F  F  F
   .33333333   .66666667   .11111111  F  F  F
   .66666667   .33333333   .22222222  F  F  F
   .00000000   .00000000   .33333333  T  T  T
   .33333333   .66666667   .44444444  T  T  T

INCAR

general:
  ISTART = 0
  ICHARG = 2
  SYSTEM = clean (111) surface
  ENMAX = 270
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Fast
  EDIFF = 1E-6
    
dynamic:
  NSW = 100
  POTIM = 0.8
  IBRION = 1

KPOINTS

k-points
0
Monkhorst-Pack
9 9 1
0 0 0

Calculation

Download

Ni111clean_rel.tgz


To the list of examples or to the main page