Dear Dr. Filipe, Thank you for your kind assistance! It seems that I cannot get empirical parameters here, thus performing many tests for k grid convergence as you said could be the only way to settle the matter.
Bests Fang 2015-09-11 11:34 GMT+08:00 Filipe Camargo Dalmatti Alves Lima < [email protected]>: > Dear Fang, > > Unfornately I don't have any experience with the systems you are > investigating, but I'll add my comments that might provide you some > insights. > > The answer for your question is simple but will require some effort to > accomplish it: you must test your system and make sure the properties are > converged. > > Convergence means the following: As you increase a given parameter that > you are tracking, the results are not changing anymore. > > In order to achieve that for your systems, I would recommend two things: > > 1) Look for the literature and check the parameters they used the same > systems. > > 2) Do a series of tests increasing the parameters at a point that the > properties you are investigating are not changing anymore. We all know that > for some systems these tests might be prohibitive (this is why the step 1 > is so important). In that case, go for the best grid you can simulate and > honestly note that on the reports. Just to remember you, if the DOS and > total energy are converged, your tests for band structure can be only NSCF. > But please MAKE A BACKUP of your ".save" folder (if you are using the > wf_collect=.true.) because the NSCF messes up with the restart. > > > I hope you find at least part of these insights useful. > > Best regards, > > Filipe > > > > > > > On Sun, Sep 6, 2015 at 8:31 AM, Yue-Wen Fang <[email protected]> > wrote: > >> Dear all, >> >> For a junction, e.g. Fe/MgO/Fe MTJ with a=b=2.8, c = 34 angstrom, a >> general DOS calculation usually require a kgrid as 11*11*1, however, could >> anyone tell me how many kpoints do I need to set for it in transmission >> calculation and complex band structure calculation, respectively? >> >> Thank you in advance! >> >> Bests >> Fang >> >> -- >> >> ------------------------------------------------------------------------------------------------------------ >> Yue-Wen FANG, PhD candidate >> Key Laboratory of Polar Materials and Devices, Ministry of Education >> <http://clpm.ecnu.edu.cn/> >> East China Normal University <http://english.ecnu.edu.cn/> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > _________________________________________ > Dr. Filipe Camargo Dalmatti Alves Lima > Pos-Doc at Materials Physics Department. > University of São Paulo, Physics Institute, Brazil. > Phones: +55 (11) 3091-6881 (USP) > +55 (11) 97408-2755 (Cellphone - Vivo) > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education <http://clpm.ecnu.edu.cn/> East China Normal University <http://english.ecnu.edu.cn/>
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