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)
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