Ni 100 surface bandstructure: Difference between revisions

Revision as of 14:36, 16 February 2017

Description: the bandstructure of a Ni (100) surface.

INCAR

   ICHARG = 11
 general:
   SYSTEM = clean (100) nickel surface
   ENMAX  = 270
   ISMEAR =   2 ; SIGMA = 0.2
   ALGO= Normal

 spin:
   ISPIN=2
   MAGMOM = 5*1

   LORBIT = 11

KPOINTS

kpoints for band-structure G-X-M-G
  13
reziprok
   .00000   .00000   .00000    1
   .12500   .00000   .00000    1
   .25000   .00000   .00000    1
   .37500   .00000   .00000    1
   .50000   .00000   .00000    1

   .50000   .12500   .00000    1
   .50000   .25000   .00000    1
   .50000   .37500   .00000    1
   .50000   .50000   .00000    1

   .37500   .37500   .00000    1
   .25000   .25000   .00000    1
   .12500   .12500   .00000    1
   .00000   .00000   .00000    1

POSCAR

fcc (100) surface                       
   3.53000000000000     
     0.5000000000000000    0.5000000000000000    0.0000000000000000
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
  0.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
  0.5000000000000000  0.5000000000000000  0.3004245271852446   T   T   T
  0.0000000000000000 -0.0000000000000000  0.3959414474619545   T   T   T
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

Used INCAR Tags

ALGO, ENMAX, ICHARG, ISMEAR, ISPIN, LORBIT, MAGMOM, SIGMA, SYSTEM

Download

Ni100clean_band.tgz

To the list of examples or to the main page

@@ Line 2: / Line 2: @@
 ----
-*INCAR
+*{{TAG|INCAR}}
 <pre>
     ICHARG = 11
@@ Line 18: / Line 18: @@
 </pre>
-*KPOINTS
+*{{TAG|KPOINTS}}
 <pre>
 kpoints for band-structure G-X-M-G
@@ Line 40: / Line 40: @@
 </pre>
-*POSCAR
+*{{TAG|POSCAR}}
 <pre>
 fcc (100) surface
@@ Line 63: / Line 63: @@
 .00000000E+00  0.00000000E+00  0.00000000E+00
 </pre>
+== Used INCAR Tags ==
+{{TAG|ALGO}}, {{TAG|ENMAX}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 == Download ==
 [http://www.vasp.at/vasp-workshop/examples/Ni100clean_band.tgz Ni100clean_band.tgz]
 ----
 [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]