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. >
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