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-ma...@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" <sajja...@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-ma...@northwestern.edu> wrote: >> >>> No. >>> On Jul 13, 2015 4:37 PM, "Muhammad Sajjad" <sajja...@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-ma...@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 <sajja...@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 >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>>> 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. >>>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> 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. >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > 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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