Ni 100 surface DOS: Difference between revisions
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[ | [[Media:Ni100clean_LDOS.tgz| Ni100clean_LDOS.tgz]] | ||
{{Sur_sci}} | {{Sur_sci}} | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 13:55, 14 November 2019
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
Task
Calculation of the local density of states (LDOS) 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
general: SYSTEM = clean (100) Ni surface ENMAX = 270 ISMEAR = -5 ALGO = Normal spin: ISPIN = 2 MAGMOM = 5*1 LORBIT = 11 # lm and site decomposed DOS inside PAW spheres
- Using the tetrahedron method (with Blöchl corrections).
- LM and site decomposed DOS.
- N.B.: We want to use the optimized structure of Ni 100 surface relaxation. Normally this would mean copying the CONTCAR file of Ni 100 surface relaxation to the POSCAR file in the directory where you want to run Ni 100 surface DOS.
In this case, however, that has already been taken care of and the POSCAR file from the downloadable tar file is the correct one.
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
Calculation
- At the end of the OUCAR file the information on the local charge and magnetization is given.
total charge # of ion s p d tot ---------------------------------------- 1 0.461 0.316 8.331 9.108 2 0.483 0.466 8.323 9.273 3 0.484 0.462 8.324 9.270 4 0.490 0.481 8.329 9.300 5 0.472 0.337 8.341 9.150 ---------------------------------------- tot 2.390 2.062 41.648 46.100 total charge # of ion s p d tot ---------------------------------------- 1 -0.003 -0.019 0.715 0.692 2 -0.008 -0.023 0.619 0.588 3 -0.007 -0.024 0.620 0.589 4 -0.008 -0.024 0.622 0.591 5 -0.004 -0.020 0.705 0.681 ---------------------------------------- tot -0.030 -0.110 3.281 3.141
- Using LORBIT=1 and changing RWIGS the total number of electrons within the spheres coud be adapted (nickel pseudo-potential has a valence of 10).
- Enhancement of the magnetic moment at the surface.
- Magnetic moment int the center "bulk like".
- The surface and bulk projected-DOS plotted for each spin component spearately should show a band narrowing and larger exchange splitting at the surface:
- The DOS of can be plotted using p4vasp:
Download
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