Ni 111 surface relaxation: Difference between revisions
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{{Sur_sci - Tutorial}} | |||
== Task == | |||
Relaxation of the first two layers of a Ni (111) surface. | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | <pre> | ||
fcc (111) surface | fcc (111) surface | ||
| Line 43: | Line 22: | ||
.33333333 .66666667 .44444444 T T T | .33333333 .66666667 .44444444 T T T | ||
</pre> | </pre> | ||
*Similar setup as for {{TAG|Ni 100 surface relaxation}}. | |||
*Again 2 of 5 layers relaxed. | |||
*<math>(1-.444)\cdot 5.196 \cdot 3.53 \approx 10.2</math> <math>\AA</math> of vacuum. | |||
=== {{TAG|INCAR}} === | |||
general: | |||
{{TAGBL|ISTART}} = 0 | |||
{{TAGBL|ICHARG}} = 2 | |||
{{TAGBL|SYSTEM}} = clean (111) surface | |||
{{TAGBL|ENMAX}} = 270 | |||
{{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2 | |||
{{TAGBL|ALGO}} = Fast | |||
{{TAGBL|EDIFF}} = 1E-6 | |||
dynamic: | |||
{{TAGBL|NSW}} = 100 | |||
{{TAGBL|POTIM}} = 0.8 | |||
{{TAGBL|IBRION}} = 1 | |||
*Same {{TAG|INCAR}} file as for {{TAG|Ni 100 surface relaxation}}, but spin polarization neglected. | |||
=== {{TAG|KPOINTS}} === | |||
<pre> | |||
k-points | |||
0 | |||
Monkhorst-Pack | |||
9 9 1 | |||
0 0 0 | |||
</pre> | |||
== Calculation == | |||
*N.B.: The setup for the calculation of the "bulk" energy can be found in the ''Ni111clean_rel/bulk'' subdirectory of the tar file. | |||
*The sample output for the forces should look like the following: | |||
POSITION TOTAL-FORCE (eV/Angst) | |||
----------------------------------------------------------------------------------- | |||
0.00000 0.00000 0.00000 0.000000 0.000000 0.178848 | |||
0.00000 1.44112 2.03805 0.000000 0.000000 -0.060127 | |||
1.24804 0.72056 4.07609 0.000000 0.000000 0.004418 | |||
0.00000 0.00000 6.11522 0.000000 0.000000 0.036384 | |||
0.00000 1.44112 8.14905 0.000000 0.000000 -0.159523 | |||
----------------------------------------------------------------------------------- | |||
total drift: -0.000084 0.000107 -0.017457 | |||
*Forces are already small at the beginning (small relaxations for compact surfaces). | |||
*For surface energy non-spin-polarized bulk nickel as reference: | |||
**<math>\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65</math> eV. | |||
**(111) surface more stable than (100) surface. | |||
== Download == | == Download == | ||
[ | [[Media:Ni111clean_rel.tgz| Ni111clean_rel.tgz]] | ||
{{Sur_sci}} | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 13:56, 14 November 2019
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
- Similar setup as for Ni 100 surface relaxation.
- Again 2 of 5 layers relaxed.
- [math]\displaystyle{ (1-.444)\cdot 5.196 \cdot 3.53 \approx 10.2 }[/math] [math]\displaystyle{ \AA }[/math] of vacuum.
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, but spin polarization neglected.
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
Calculation
- N.B.: The setup for the calculation of the "bulk" energy can be found in the Ni111clean_rel/bulk subdirectory of the tar file.
- The sample output for the forces should look like the following:
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 0.178848
0.00000 1.44112 2.03805 0.000000 0.000000 -0.060127
1.24804 0.72056 4.07609 0.000000 0.000000 0.004418
0.00000 0.00000 6.11522 0.000000 0.000000 0.036384
0.00000 1.44112 8.14905 0.000000 0.000000 -0.159523
-----------------------------------------------------------------------------------
total drift: -0.000084 0.000107 -0.017457
- Forces are already small at the beginning (small relaxations for compact surfaces).
- For surface energy non-spin-polarized bulk nickel as reference:
- [math]\displaystyle{ \sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65 }[/math] eV.
- (111) surface more stable than (100) surface.
Download
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