Ni 111 surface relaxation: Difference between revisions
No edit summary |
|||
| Line 37: | Line 37: | ||
{{TAGBL|POTIM}} = 0.8 | {{TAGBL|POTIM}} = 0.8 | ||
{{TAGBL|IBRION}} = 1 | {{TAGBL|IBRION}} = 1 | ||
*Same {{TAG|INCAR}} file as for {{TAG|Ni 100 surface relaxation}}. | |||
*Spin polarization neglected. | |||
=== {{TAG|KPOINTS}} === | === {{TAG|KPOINTS}} === | ||
Revision as of 08:59, 16 May 2017
Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials
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
- Same INCAR file as for Ni 100 surface relaxation.
- Spin polarization neglected.
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
Calculation
Download
To the list of examples or to the main page