[Wien] core leakage problem

[Muhammad Sajjad]

Thank you professor L.Marks
I followed your first two points and ran calculation. I did not fix the
center of slab but relax the whole structure and the minimized forces are
:FOR001:   1.ATOM      60.004776      -0.000002      -0.000003
60.004776 total forces
:FOR002:   2.ATOM      33.431081      -0.000003       0.000003
33.431081 total forces
:FOR003:   3.ATOM      33.431078       0.000003      -0.000003
33.431078 total forces
:FOR004:   4.ATOM      60.004776       0.000003       0.000003
60.004776 total forces
:FOR005:   5.ATOM      33.434049       0.000002       0.000001
-33.434049 total forces
:FOR006:   6.ATOM      60.056705       0.000001      -0.000001
-60.056705 total forces
:FOR007:   7.ATOM      60.056708      -0.000001       0.000000
-60.056708 total forces
:FOR008:   8.ATOM      33.434051      -0.000002      -0.000001
-33.434051 total forces
:FOR009:   9.ATOM      32.291125       0.000000       0.000000
-32.291125 total forces
:FOR010:  10.ATOM      32.291121       0.000000       0.000000
-32.291121 total forces
:FOR011:  11.ATOM      32.312836       0.000000       0.000000
32.312836 total forces
:FOR012:  12.ATOM      32.312836       0.000000       0.000000
32.312836 total forces

Is this calculation reliable?

On Sun, Jul 12, 2015 at 4:33 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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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>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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