Re: [Wien] scan xc functional

tran Fri, 29 Jun 2018 09:05:21 -0700

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

>> >

>> >

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Re: [Wien] scan xc functional

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