Ni 111 surface relaxation: Difference between revisions

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.
$(1-.444)\cdot 5.196 \cdot 3.53 \approx 10.2$ $\AA$ 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:
- $\sigma^{\mathrm{unrel}} = \frac{1}{2} (-25.731 - 5 \cdot (-5.407)) = 0.65$ eV.
- (111) surface more stable than (100) surface.

Download

Ni111clean_rel.tgz

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

@@ Line 1: / Line 1: @@
-Description: relax the first two layers of a Ni (111) surface.
+{{Sur_sci - Tutorial}}
-----
+== Task ==
-*{{TAG|INCAR}}
+Relaxation of the first two layers of a Ni (111) surface.
-<pre>
- general:
-   ISTART = 0
-   ICHARG = 2
-   SYSTEM = clean (111) surface
-   ENMAX  = 270
-   ISMEAR =    2  ; SIGMA = 0.2
-   ALGO= Fast
-   EDIFF = 1E-6
- dynamic:
+== Input ==
-   NSW=100
-   POTIM = 0.8
-   IBRION = 1
-</pre>
-*{{TAG|KPOINTS}}
-<pre>
-k-points
-Monkhorst-Pack
-9 1
-0 0
-</pre>
-*{{TAG|POSCAR}}
+=== {{TAG|POSCAR}} ===
 <pre>
   fcc (111) surface
@@ Line 45: / Line 23: @@
 </pre>
-== Used INCAR Tags ==
+*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
+Monkhorst-Pack
+9 1
+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)
+ -----------------------------------------------------------------------------------
+.00000      0.00000      0.00000         0.000000      0.000000      0.178848
+.00000      1.44112      2.03805         0.000000      0.000000     -0.060127
+.24804      0.72056      4.07609         0.000000      0.000000      0.004418
+.00000      0.00000      6.11522         0.000000      0.000000      0.036384
+.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).
-{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|NSW}}, {{TAG|POTIM}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
+*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 ==
-[http://www.vasp.at/vasp-workshop/examples/Ni111clean_rel.tgz Ni111clean_rel.tgz]
+[[Media:Ni111clean_rel.tgz| Ni111clean_rel.tgz]]
-----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
+{{Sur_sci}}
 [[Category:Examples]]