[Wien] scan xc functional

[Laurence Marks]

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, tran at theochem.tuwien.ac.at <
tran at 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.arora at rediffmail.com>
> >Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
> at>
> >To: wien at 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: tran at theochem.tuwien.ac.at
> >Sent:Fri, 29 Jun 2018 18:43:37 +0530
> >To: A Mailing list for WIEN2k users wien at 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.arora at rediffmail.com>
> >
> >> >Reply-To: A Mailing list for WIEN2k users
> ><wien at zeus.theochem.tuwien.ac.at>
> >
> >> >To: wien at 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: tran at theochem.tuwien.ac.at
> >
> >> >Sent:Fri, 29 Jun 2018 12:37:53 +0530
> >
> >> >To: A Mailing list for WIEN2k users wien at 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.arora at rediffmail.com>
> >
> >> >
> >
> >> >> >Reply-To: A Mailing list for WIEN2k users
> >
> >> ><wien at zeus.theochem.tuwien.ac.at>
> >
> >> >
> >
> >> >> >To: wien at 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
> >
> >> >
> >
> >> >> >
> >
> >> >
> >
> >> >> >
> >
> >> >
> >
> >> >> _______________________________________________
> >
> >> >
> >
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> >
> >> >
> >
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> >
> >> >
> >
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> >> >>
> >
> >> >
> >
> >> >
> >
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> >
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-- 
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.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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