[Wien] scan xc functional

[tran at theochem.tuwien.ac.at]

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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