[Wien] core leakage problem

Muhammad Sajjad sajjadpu at gmail.com
Mon Jul 13 12:51:31 CEST 2015


Thank you Prof. L. Marks
As I am not expert in using Wine2k, please suggest me the change, For me I
can just change convergence criteria like 0.5 instead of 1.

On Mon, Jul 13, 2015 at 1:10 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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
>>>>>
>>>>>  _______________________________________________
>>>>> Wien mailing list
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>>>>> SEARCH the MAILING-LIST at:
>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>>
>>>>>
>>>>
>>>>
>>>> --
>>>>  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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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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