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. >
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