[Wien] core leakage problem

[Laurence Marks]

Yes. Please think.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://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
On Jul 13, 2015 03:50, "Muhammad Sajjad" <sajjadpu at gmail.com> wrote:

>  I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ?
>
> On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks <L-marks at northwestern.edu
> > wrote:
>
>> No.
>> On Jul 13, 2015 4:37 PM, "Muhammad Sajjad" <sajjadpu at gmail.com> wrote:
>>
>>>   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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>>
>
>
> --
>  Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>
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