[Wien] What is p-1/2 LOs ?
anin1996 at hotmail.com
Tue Mar 15 14:08:30 CET 2005
Do you mean that the El in case.inso is the energy of a p 1/2 local
orbit,ie. the El for l=1 (LO)?
After a calculation without SO, I check the case.scf file and Choose the
E-p-low(or high) as the El.Then run the calculation with SO.Is that right?I
>> I am doing a calculation with spin orbit coupling. I need to define
>>the case.inso files, but I
>>dont know how to add the p-1/2 LOs,ie. the El to increase accuracy as the
>>use the El in case.in1 files, but the result is poor convergence.I want to
>>know what is the p-1/2
>>LOs and how to define them.I appreciate your help.
>In a relativistic treatment, p-electrons are indexed not by l=1 and their
>spin s, but by the quantum number j, which is either l-s=1/2 or l+s=3/2. In
>a density of states, you see this as a split of the p-peaks in two parts.
>This splitting is reproduced by LDA+spin-orbit poorly, unless you go to
>very high Emax (>10). In order to get the correct splitting using smaller
>Emax (3), you can 'help' the basis set a bit by adding LO's that have the
>proper shape for these p-1/2 orbitals.
>This is useful only for heavy atoms (5p, 6p). If this is not your case,
>then do not add p-1/2 LO's.
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
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