Ni 100 surface bandstructure: Difference between revisions

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Line 15: Line 15:
   MAGMOM = 5*1
   MAGMOM = 5*1


   LORBIT = 10
   LORBIT = 11
</pre>
</pre>


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*POSCAR
*POSCAR
<pre>
<pre>
fcc (100) surface
fcc (100) surface                      
   3.55000000000000      
   3.53000000000000      
     0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.5000000000000000    0.5000000000000000    0.0000000000000000
     -0.5000000000000000    0.5000000000000000    0.0000000000000000
     -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   5
   Ni
    5
Selective dynamics
Selective dynamics
Direct
Direct
Line 53: Line 54:
   0.5000000000000000  0.5000000000000000  0.1000000000000014  F  F  F
   0.5000000000000000  0.5000000000000000  0.1000000000000014  F  F  F
   0.0000000000000000  0.0000000000000000  0.2000000000000028  F  F  F
   0.0000000000000000  0.0000000000000000  0.2000000000000028  F  F  F
   0.5000000000000000  0.5000000000000000  0.3017001896389905   T  T  T
   0.5000000000000000  0.5000000000000000  0.3004245271852446   T  T  T
   0.0000000000000000 0.0000000000000000  0.3969957263425581   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

Revision as of 15:26, 31 October 2016

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

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Ni100clean_band.tgz


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