Ni 111 surface relaxation: Difference between revisions
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== Task == | |||
Relaxation of the first two layers of a Ni (111) surface. | |||
- | == Input == | ||
=== {{TAG|POSCAR}} === | |||
<pre> | |||
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 | |||
</pre> | |||
=== {{TAG|INCAR}} === | |||
general: | general: | ||
{{TAGBL|ISTART}} = 0 | {{TAGBL|ISTART}} = 0 | ||
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{{TAGBL|IBRION}} = 1 | {{TAGBL|IBRION}} = 1 | ||
=== {{TAG|KPOINTS}} === | |||
<pre> | <pre> | ||
k-points | k-points | ||
| Line 26: | Line 45: | ||
9 9 1 | 9 9 1 | ||
0 0 0 | 0 0 0 | ||
</pre> | </pre> | ||
Revision as of 12:00, 12 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
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
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To the list of examples or to the main page