Ni 100 surface relaxation: Difference between revisions
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Description: relax the first two layers of a Ni (100) surface. | Description: relax the first two layers of a Ni (100) surface. | ||
Revision as of 11:53, 12 May 2017
Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials
Description: relax the first two layers of a Ni (100) surface.
ISTART = 0; ICHARG = 2 general: SYSTEM = clean Ni(100) surface ENCUT = 270 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 spin: ISPIN=2 MAGMOM = 5*1 dynamic: NSW = 100 POTIM = 0.8 IBRION = 1
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
fcc (100) surface 3.53 .50000 .50000 .00000 -.50000 .50000 .00000 .00000 .00000 5.00000 5 Selective Dynamics Kartesisch .00000 .00000 .00000 F F F .00000 .50000 .50000 F F F .00000 .00000 1.00000 F F F .00000 .50000 1.50000 T T T .00000 .00000 2.00000 T T T
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