Dear Ferretti I mean inter and intera smearings in inputpp of epsilon calculation not in inputscf. Do you mean I can set them similar kpt, Ecuts and smearing in scf input? Thanks M Pashangpour IIAU,Tehran,Iran
Sent from my iPhone > On 23 Nov 2016, at 19:56, Andrea Ferretti <[email protected]> wrote: > > > > Dear Pashangpour, > > the idea is very similar to the usual kpt convergence > vs smearing parameter for a DOS calculation. > > At variance with scf runs, here you are computing a spectral quantity > (the dielectric function as a function of the frequency), meaning that you > may need a (much) finer mesh of kpts. > > In general, the larger the smearing, the lower the resolution of your > spectrum (in the simplest case you are replacing dirac's deltas with > gaussians), while the larger the kpt mesh that you use, the smaller the > smearing parameter can be... > > I would follow a recipe like this: > * set the smearing and converge the spectrum wrt kpts > * if the accuracy of the spectrum (ie the resolution of its features) is > ok with you, exit(), > otherwise reduce the smearing parameter and iterate > * by reducing the smearing you should expect to converge with a denser > mesh of kpts (a rule of thumb could be dk * delta ~ constant, where > dk is the kpt grid spacing and delta the smearing parameter.. though > it probably depends on the system and on your requirements) > > Andrea > > >> Dear all >> How can I find suitable value of intersmear and intrasmear in epsioln >> calculation via epsilon.x? >> Thanks in advance >> M. Pashangpour >> PhD of physics >> IAU,Tehran,Iran >> >> Sent from my iPhone >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > Andrea Ferretti, PhD > S3 Center, Istituto Nanoscienze, CNR > via Campi 213/A, 41125, Modena, Italy > Tel: +39 059 2055322; Skype: andrea_ferretti > URL: http://www.nano.cnr.it > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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