Ni 100 surface bandstructure
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Task
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
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
Calculation
Download
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