For GaP with these RMTs, an increase of GMAX or IFFT has no effect.
On Friday 2018-06-29 18:25, Laurence Marks wrote:
Date: Fri, 29 Jun 2018 18:25:45 From: Laurence Marks <l-ma...@northwestern.edu> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] scan xc functional Did you (plural) use a large GMAX? From what I have seen GMAX=12 is not good enough for metaGGAs, and a larger value of 16-24 is better. On Fri, Jun 29, 2018 at 11:05 AM, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> wrote: I could reproduce your SCAN results with the first set of RMTs, but I don't know if such problem is specific to SCAN or MGGAs in general. With GGA-PBE it is perfectly converged with RKmax=8 already. If you need to converge the third digit after decimal point for the lattice constant, then increase also lvnsmax to 6 in case.in1c. If you are interested in the band gap, then be aware that MGGAs like SCAN are not implemented self-consistently. By default, the potential (and thus the band gap) is PBE. FT On Friday 2018-06-29 16:06, sandeep arora wrote: >Date: Fri, 29 Jun 2018 16:06:20 >From: sandeep arora <sndp.ar...@rediffmail.com> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: wien@zeus.theochem.tuwien.ac.at >Subject: Re: [Wien] scan xc functional > >Yes i have checked convergence w.r.t. rkmax and kmesh. The new sphere radii >are Ga 2.11 and 2.09. > >sandeep > > >From: t...@theochem.tuwien.ac.at >Sent:Fri, 29 Jun 2018 18:43:37 +0530 >To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at >Subject: Re: [Wien] scan xc functional >What new sphere radii have you used? Have you observed convergence > >> with respect to RKmax? > >> > >> On Friday 2018-06-29 15:09, sandeep arora wrote: > >> > >> >Date: Fri, 29 Jun 2018 15:09:59 > >> >From: sandeep arora <sndp.ar...@rediffmail.com> > >> >Reply-To: A Mailing list for WIEN2k users ><wien@zeus.theochem.tuwien.ac.at> > >> >To: wien@zeus.theochem.tuwien.ac.at > >> >Subject: Re: [Wien] scan xc functional > >> > > >> >Prof Victor and Tran > >> > > >> >Thanks for your valuable suggestions.i got the solution, with a proper > >> >sphere radii. > >> > > >> >Sandeep > >> > > >> > > >> >From: t...@theochem.tuwien.ac.at > >> >Sent:Fri, 29 Jun 2018 12:37:53 +0530 > >> >To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at > >> >Subject: Re: [Wien] scan xc functional > >> >Hi, > >> > > >> >> > >> > > >> >> what is the radius of the Ga and P spheres? > >> > > >> >> > >> > > >> >> FT > >> > > >> >> > >> > > >> >> On Friday 2018-06-29 08:44, sandeep arora wrote: > >> > > >> >> > >> > > >> >> >Date: Fri, 29 Jun 2018 08:44:48 > >> > > >> >> >From: sandeep arora <sndp.ar...@rediffmail.com> > >> > > >> >> >Reply-To: A Mailing list for WIEN2k users > >> ><wien@zeus.theochem.tuwien.ac.at> > >> > > >> >> >To: wien@zeus.theochem.tuwien.ac.at > >> > > >> >> >Subject: [Wien] scan xc functional > >> > > >> >> > > >> > > >> >> >Dear wien2k users > >> > > >> >> >I want to use scan exchange correlation for optimization of binary > >> > > >> >> >semiconductors(GaP).But the lattice constant varies with Rkmax at >third > >> > > >> >> >decimal place even on increasing rkmax up to 11 and increasing ifft > >> > > >> >> >enhancement factor up to 4 in case.in0.although the E-V graph is >smooth. > >> > > >> >> >Please suggest some solution to converge the lattice constant with >rkmax. > >> > > >> >> >the results obtained are > >> > > >> >> >RK > >> > > >> >> >8.0 5.4663 > >> > > >> >> >8.5 5.4651 > >> > > >> >> >9.5 5.4642 > >> > > >> >> >10.0 5.4633 > >> > > >> >> > > >> > > >> >> >Thanks > >> > > >> >> >Sandeep > >> > > >> >> > > >> > > >> >> > > >> > > >> >> _______________________________________________ > >> > > >> >> Wien mailing list > >> > > >> >> Wien@zeus.theochem.tuwien.ac.at > >> > > >> >>https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U _T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kGXLnTMyZD9_EkDqPGy6MEAy-EoaQ6Oq9im_AzakLvo&s=XhuiGOIef6OYoXPGYgPBT8niSwFMPyk605Dl5ngvnJM&e= > >> > > >> >> SEARCH the MAILING-LIST at: > >>>https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7r tNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kGXLnTMyZD9_EkDqPGy6MEAy-EoaQ6Oq9im_AzakLvo&s=fUtcZoVNjyok3z0p_lbATaysVWJOg7QDo999zg4qYKg&e= > >> > > >> >> > >> > > >> > > >> _______________________________________________ > >> Wien mailing list > >> Wien@zeus.theochem.tuwien.ac.at > >>https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U _T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kGXLnTMyZD9_EkDqPGy6MEAy-EoaQ6Oq9im_AzakLvo&s=XhuiGOIef6OYoXPGYgPBT8niSwFMPyk605Dl5ngvnJM&e= > >> SEARCH the MAILING-LIST at:https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kGXLnTMyZD9_EkDqPGy6MEAy-EoaQ6Oq9im_AzakLvo&s=fUtcZoVNjyok3z0p_lbATaysVWJOg7QDo999zg4qYKg&e= > >> > > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U _T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kGXLnTMyZD9_EkDqPGy6MEAy-EoaQ6Oq9im_AzakLvo&s=XhuiGOIef6OYoXPGYgPBT8niSwFMPyk605Dl5ngvnJM&e= SEARCH the MAILING-LIST at: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rt NXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=kGXLnTMyZD9_EkDqPGy6MEAy-EoaQ6Oq9im_AzakLvo&s=fUtcZoVNjyok3z0p_lbATaysVWJOg7QDo999zg4qYKg&e= -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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