Ni 100 surface bandstructure: Difference between revisions
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[http://www.vasp.at/vasp-workshop/examples/ | [http://www.vasp.at/vasp-workshop/examples/3_3_Ni100clean_BAND.tgz 3_3_Ni100clean_BAND.tgz] | ||
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Revision as of 10:55, 5 June 2012
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=V
spin:
ISPIN=2
MAGMOM = 5*1
NPAR=1
RWIGS = 1.4
for consistence with parallel run:
NGX = 10 ; NGY = 10 ; NGZ = 72
NGXF= 18 ; NGYF= 18 ; NGZF= 140
- 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
3.55000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
-0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.0000000000000000
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 0.3017001896389905 T T T
0.0000000000000000 0.0000000000000000 0.3969957263425581 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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