<div dir="ltr">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.</div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jun 29, 2018 at 11:05 AM, <a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a> <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I could reproduce your SCAN results with the first set of RMTs,<br>
but I don't know if such problem is specific to SCAN or MGGAs<br>
in general. With GGA-PBE it is perfectly converged with RKmax=8 already.<br>
<br>
If you need to converge the third digit after decimal point for the<br>
lattice constant, then increase also lvnsmax to 6 in case.in1c.<br>
<br>
If you are interested in the band gap, then be aware that MGGAs<br>
like SCAN are not implemented self-consistently. By default, the<br>
potential (and thus the band gap) is PBE.<br>
<br>
FT<br>
<br>
On Friday 2018-06-29 16:06, sandeep arora wrote:<br>
<br>
>Date: Fri, 29 Jun 2018 16:06:20<br>
>From: sandeep arora <<a href="mailto:sndp.arora@rediffmail.com">sndp.arora@rediffmail.com</a>><br>
>Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a>><br>
>To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
>Subject: Re: [Wien] scan xc functional<br>
><br>
>Yes i have checked convergence w.r.t. rkmax and kmesh. The new sphere radii<br>
>are Ga 2.11 and 2.09.<br>
><br>
>sandeep<br>
><br>
><br>
>From: <a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a><br>
>Sent:Fri, 29 Jun 2018 18:43:37 +0530<br>
>To: A Mailing list for WIEN2k users <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
>Subject: Re: [Wien] scan xc functional<br>
>What new sphere radii have you used? Have you observed convergence<br>
><br>
>> with respect to RKmax?<br>
><br>
>><br>
><br>
>> On Friday 2018-06-29 15:09, sandeep arora wrote:<br>
><br>
>><br>
><br>
>> >Date: Fri, 29 Jun 2018 15:09:59<br>
><br>
>> >From: sandeep arora <<a href="mailto:sndp.arora@rediffmail.com">sndp.arora@rediffmail.com</a>><br>
><br>
>> >Reply-To: A Mailing list for WIEN2k users<br>
><<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.<wbr>ac.at</a>><br>
><br>
>> >To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
><br>
>> >Subject: Re: [Wien] scan xc functional<br>
><br>
>> ><br>
><br>
>> >Prof Victor and Tran<br>
><br>
>> ><br>
><br>
>> >Thanks for your valuable suggestions.i got the solution, with a proper<br>
><br>
>> >sphere radii.<br>
><br>
>> ><br>
><br>
>> >Sandeep<br>
><br>
>> ><br>
><br>
>> ><br>
><br>
>> >From: <a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a><br>
><br>
>> >Sent:Fri, 29 Jun 2018 12:37:53 +0530<br>
><br>
>> >To: A Mailing list for WIEN2k users <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
><br>
>> >Subject: Re: [Wien] scan xc functional<br>
><br>
>> >Hi,<br>
><br>
>> ><br>
><br>
>> >><br>
><br>
>> ><br>
><br>
>> >> what is the radius of the Ga and P spheres?<br>
><br>
>> ><br>
><br>
>> >><br>
><br>
>> ><br>
><br>
>> >> FT<br>
><br>
>> ><br>
><br>
>> >><br>
><br>
>> ><br>
><br>
>> >> On Friday 2018-06-29 08:44, sandeep arora wrote:<br>
><br>
>> ><br>
><br>
>> >><br>
><br>
>> ><br>
><br>
>> >> >Date: Fri, 29 Jun 2018 08:44:48<br>
><br>
>> ><br>
><br>
>> >> >From: sandeep arora <<a href="mailto:sndp.arora@rediffmail.com">sndp.arora@rediffmail.com</a>><br>
><br>
>> ><br>
><br>
>> >> >Reply-To: A Mailing list for WIEN2k users<br>
><br>
>> ><<a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.<wbr>ac.at</a>><br>
><br>
>> ><br>
><br>
>> >> >To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
><br>
>> ><br>
><br>
>> >> >Subject: [Wien] scan xc functional<br>
><br>
>> ><br>
><br>
>> >> ><br>
><br>
>> ><br>
><br>
>> >> >Dear wien2k users<br>
><br>
>> ><br>
><br>
>> >> >I want to use scan exchange correlation for optimization of binary<br>
><br>
>> ><br>
><br>
>> >> >semiconductors(GaP).But the lattice constant varies with Rkmax at<br>
>third<br>
><br>
>> ><br>
><br>
>> >> >decimal place even on increasing rkmax up to 11 and increasing ifft<br>
><br>
>> ><br>
><br>
>> >> >enhancement factor up to 4 in case.in0.although the E-V graph is<br>
>smooth.<br>
><br>
>> ><br>
><br>
>> >> >Please suggest some solution to converge the lattice constant with<br>
>rkmax.<br>
><br>
>> ><br>
><br>
>> >> >the results obtained are<br>
><br>
>> ><br>
><br>
>> >> >RK<br>
><br>
>> ><br>
><br>
>> >> >8.0 5.4663<br>
><br>
>> ><br>
><br>
>> >> >8.5 5.4651<br>
><br>
>> ><br>
><br>
>> >> >9.5 5.4642<br>
><br>
>> ><br>
><br>
>> >> >10.0 5.4633<br>
><br>
>> ><br>
><br>
>> >> ><br>
><br>
>> ><br>
><br>
>> >> >Thanks<br>
><br>
>> ><br>
><br>
>> >> >Sandeep<br>
><br>
>> ><br>
><br>
>> >> ><br>
><br>
>> ><br>
><br>
>> >> ><br>
><br>
>> ><br>
><br>
>> >> ______________________________<wbr>_________________<br>
><br>
>> ><br>
><br>
>> >> Wien mailing list<br>
><br>
>> ><br>
><br>
>> >> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
><br>
>> ><br>
><br>
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>> ><br>
><br>
>> >> SEARCH the MAILING-LIST at:<br>
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><br>
>> ><br>
><br>
>> >><br>
><br>
>> ><br>
><br>
>> ><br>
><br>
>> ______________________________<wbr>_________________<br>
><br>
>> Wien mailing list<br>
><br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
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>> SEARCH the MAILING-LIST at:<br>
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><br>
>><br>
><br>
><br>
______________________________<wbr>_________________<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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