[Wien] core leakage problem

[Laurence Marks]

A few points:

a) Your Si-H distance is too small, it should be about 1.45 Angstroms and
you have 1.0 Angstroms. With a better value most of your problems will
probably go away.

b) To do a surface calculation you must use the DFT equilibrium lattice
parameters, not the bulk ones. If you do not the results will be wrong.

c) For a surface calculation you need the distance between the two surfaces
across the vacuum gap to be equal to or smaller than the distance between
the two surfaces across the crystal. I personally prefer to make the bulk
material twice as wide as the vacuum gap, so the atomic relaxations at the
center of the crystal are as small as possible. (Some people will fix the
center of the slab, but I think that is bad physics.) Your bulk crystal is
way too small.

On Sun, Jul 12, 2015 at 7:27 AM, Muhammad Sajjad <sajjadpu at gmail.com> wrote:

>   Dear All
>  I am performing structural relaxation for Si (100) with H at its top and
> bottom (structure is attached, vacuum is 12 A).  I have inspect the mailing
> list in detail (like
> http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf AND
> http://www.mail-archive.com/search?q=core+leakage&l=wien%40zeus.theochem.tuwien.ac.at)
> and have resolved the issue by selecting SE -12, but the calculation hang
> out after LAPW0. Inspection of lapw1_1.error message is "Error in LAPW1".
> Please suggest me the possible solution.
>
>  One more thing I found in the list "
>
> If
> you have core leakage, inspect in case.outputst whether you can take
> some high-lying core states as valence states instead
>
> "
>  Is it possible to make it manually with same SE ? or simple done by
> lowering down SE as I did?
>
>  Many thanks
>
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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