hi, anyone
When I calculate the adsorption of atoms on metal surface, how gain the adsorption energy of different spin multiplicity? Such as N adsorption on metal surface.
Whether the following INCAR file is correct?
INCAR file for SPIN =2
general:
SYSTEM = clean Ni(100) surface
ENCUT = 315
EDIFFG=-0.02
ISPIN=2
NUPDOWN=1
ISMEAR = 2 ; SIGMA = 0.2
dynamic:
IBRION = 2
NSW = 200
POTIM = 0.2
spin multiplicity
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weizz
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spin multiplicity
Last edited by weizz on Sat May 24, 2008 6:14 am, edited 1 time in total.
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admin
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spin multiplicity
I am not sure what you mean exactly by spin multiplicity:
1) if the system is spin-polarized (odd number of electrons, or a magnetic substrate like Ni), use ISPIN=2, as you suppose correctly, for all systems (free slab, adsorbate, adsorbed slab)
2) if you have in mind multiplet states (for a systems with a gap) please set NUPDOWN .
1) if the system is spin-polarized (odd number of electrons, or a magnetic substrate like Ni), use ISPIN=2, as you suppose correctly, for all systems (free slab, adsorbate, adsorbed slab)
2) if you have in mind multiplet states (for a systems with a gap) please set NUPDOWN .
Last edited by admin on Mon May 26, 2008 4:31 pm, edited 1 time in total.