[Wien] scan xc functional

[tran at theochem.tuwien.ac.at]

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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