Fcc Ni: Difference between revisions

Latest revision as of 13:22, 14 November 2019

Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials

Task

Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni.

Input

POSCAR

fcc:
 3.53 
 0.5 0.5 0.0
 0.0 0.5 0.5
 0.5 0.0 0.5
   1
cartesian
0 0 0

INCAR

  SYSTEM = fcc Ni
  ISTART = 0 ; ICHARG=2
  ENCUT  =    270
  ISMEAR =    1  ; SIGMA = 0.2
  LORBIT = 11
  ISPIN = 2
  MAGMOM = 1

Initial charge-density from overlapping atoms in starting job.
Default energy cutoff of 270 eV used (ENCUT=270).
MP smearing used since we have a metal.
Spin-polarized calculation ISPIN=2, initial moments of 1 (MAGMOM=1).
Static calculation.

KPOINTS

k-points
 0
Monkhorst Pack
 11 11 11
 0  0  0

Equally spaced k mesh with 56 points in the IBZ.
Odd, $\Gamma$ -centered mesh.

Calculation

The calculations are carried out in analogy to cd Si. Please follow the instructions in that example.

Here is a sample output of the results:

Download

fccNi.tgz

Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials

@@ Line 1: / Line 1: @@
-{{Template:Bulk_systems}}
+{{Template:Bulk_systems - Tutorial}}
 == Task ==
-Lattice constant optimization in (spin-polarized) fcc Ni.
+Lattice parameter optimization, calculation of the DOS and bandstructure in (spin-polarized) fcc Ni.
 == Input ==
@@ Line 22: / Line 22: @@
     {{TAGBL|ENCUT}}  =    270
     {{TAGBL|ISMEAR}} =    1  ; {{TAGBL|SIGMA}} = 0.2
-    {{TAGBL|LORBIT}}=11
+    {{TAGBL|LORBIT}} = 11
+    {{TAGBL|ISPIN}} = 2
-    {{TAGBL|ISPIN}}=2
     {{TAGBL|MAGMOM}} = 1
+*Initial charge-density from overlapping atoms in starting job.
+*Default energy cutoff of 270 eV used ({{TAG|ENCUT}}=270).
+*MP smearing used since we have a metal.
+*Spin-polarized calculation {{TAG|ISPIN}}=2, initial moments of 1 ({{TAG|MAGMOM}}=1).
+*Static calculation.
 === {{TAG|KPOINTS}} ===
@@ Line 33: / Line 38: @@
 11 11
   0  0
+*Equally spaced k mesh with 56 points in the IBZ.
+*Odd, <math>\Gamma</math>-centered mesh.
 == Calculation ==
+*The calculations are carried out in analogy to {{TAG|cd Si}}. Please follow the instructions in that example.
-*The bash-script <tt>loop.sh</tt> runs fcc Ni at several different lattice constants (3.0-3.9 Å) and collects free energy versus lattice constant into the file SUMMARY.fcc:
+*Here is a sample output of the results:
-<pre>
+[[File:Fig Ni 1.png|800px]]
-#! /bin/bash
-BIN=/path/to/your/vasp/executable
-rm WAVECAR SUMMARY.fcc
-for i in 3.0 3.1 3.2 3.3 3.4 3.5 3.6 3.7 3.8 3.9 ; do
-cat >POSCAR <<!
-fcc:
-   $i
-.5 0.5 0.0
-.0 0.5 0.5
-.5 0.0 0.5
-cartesian
-0 0
-!
-echo "a= $i" ; mpirun -n 2 $BIN
-E=`awk '/F=/ {print $0}' OSZICAR` ; echo $i $E  >>SUMMARY.fcc
-done
-cat SUMMARY.fcc
-</pre>
-*With the bash-scripts <tt>dos.sh</tt> and <tt>band.sh</tt> compute the DOS and bandstructure of fcc Ni, respectively.
-'''Mind''': You will have to set the correct path to your VASP executable (i.e., <tt>BIN</tt>), and invoke VASP with the correct command (e.g., in the above: <tt>mpirun -np 2</tt>).
-*To make a quick plot of SUMMARY.fcc try:
- gnuplot
- gnuplot> plot "SUMMARY.fcc" using ($1):($4) w lp
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/fccNi.tgz fccNi.tgz]
+[[Media:FccNi.tgz| fccNi.tgz]]
-----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
+{{Template:Bulk_systems}}
 [[Category:Examples]]