[Wien] core leakage problem

[Muhammad Sajjad]

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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