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Difference between revisions of "Ni 100 surface bandstructure"

Contents

Calculation of the bandstructure of a Ni (100) surface.

Input

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
```

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
```
• ICHARG=11: Read in charge density (1) and do not update it (+10) - non-selfconsistent run.
• N.B.: You need to topy the CHGCAR file of example Ni 100 surface DOS into the directory where you want to run this calculation.

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
```

• 13 k points along line ${\displaystyle \Gamma -X-M-\Gamma }$.
• The coordinates are given in reciprocal coordinates.
• Each point has weight 1.