Ni 100 surface DOS: Difference between revisions

Revision as of 14:33, 16 February 2017

Description: the local density of states (LDOS) of a Ni (100) surface.

INCAR

 general:
   SYSTEM = clean (100) Ni surface
   ENMAX = 270
   ISMEAR =   -5
   ALGO= Normal 

 spin:
   ISPIN=2
   MAGMOM = 5*1

   LORBIT = 11  # lm and site decomposed DOS inside PAW spheres

KPOINTS

k-points
0
Monkhorst-Pack
9 9 1
0 0 0

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, ISMEAR, ISPIN, LORBIT, MAGMOM, SYSTEM

Download

Ni100clean_LDOS.tgz

To the list of examples or to the main page

@@ Line 2: / Line 2: @@
 ----
-*INCAR
+*{{TAG|INCAR}}
 <pre>
   general:
@@ Line 17: / Line 17: @@
 </pre>
-*KPOINTS
+*{{TAG|KPOINTS}}
 <pre>
 k-points
@@ Line 26: / Line 26: @@
 </pre>
-*POSCAR
+*{{TAG|POSCAR}}
 <pre>
 fcc (100) surface
@@ Line 49: / Line 49: @@
 .00000000E+00  0.00000000E+00  0.00000000E+00
 </pre>
+== Used INCAR Tags ==
+{{TAG|ALGO}}, {{TAG|ENMAX}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}
 == Download ==
 [http://www.vasp.at/vasp-workshop/examples/Ni100clean_LDOS.tgz Ni100clean_LDOS.tgz]
 ----
 [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]