Prof Victor and Tran<br /> <br>       Thanks for your valuable suggestions.i got the solution, with a proper sphere radii.<br /> <br>Sandeep <br><!-- Message id:alpine.LSU.2.20.1806290905480.27905 --><br /><br>From: tran@theochem.tuwien.ac.at<br>Sent:Fri, 29 Jun 2018 12:37:53 +0530<br>To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at<br>Subject: Re: [Wien] scan xc functional<br>Hi,<br /><br>> <br /><br>> what is the radius of the Ga and P spheres?<br /><br>> <br /><br>> FT<br /><br>> <br /><br>> On Friday 2018-06-29 08:44, sandeep arora wrote:<br /><br>> <br /><br>> >Date: Fri, 29 Jun 2018 08:44:48<br /><br>> >From: sandeep arora <sndp.arora@rediffmail.com><br /><br>> >Reply-To: A Mailing list for WIEN2k users <<a href='/ajaxprism/writemail?&mode=mail_to_individual&email=wien@zeus.theochem.tuwien.ac.at' target='_blank' >wien@zeus.theochem.tuwien.ac.at</a>><br /><br>> >To: <a href='/ajaxprism/writemail?&mode=mail_to_individual&email=wien@zeus.theochem.tuwien.ac.at' target='_blank' >wien@zeus.theochem.tuwien.ac.at</a><br /><br>> >Subject: [Wien] scan xc functional<br /><br>> ><br /><br>> >Dear wien2k users<br /><br>> >I want to use scan exchange correlation for optimization of binary<br /><br>> >semiconductors(GaP).But the lattice constant varies with Rkmax at third<br /><br>> >decimal place even on increasing rkmax up to 11 and increasing ifft<br /><br>> >enhancement factor up to 4 in case.in0.although the E-V graph is smooth.<br /><br>> >Please suggest some solution to converge the lattice constant with rkmax.<br /><br>> >the results obtained are<br /><br>> >RK<br /><br>> >8.0 5.4663<br /><br>> >8.5 5.4651<br /><br>> >9.5 5.4642<br /><br>> >10.0 5.4633<br /><br>> ><br /><br>> >Thanks<br /><br>> >Sandeep<br /><br>> ><br /><br>> ><br /><br>> _______________________________________________<br /><br>> Wien mailing list<br /><br>> <a href='/ajaxprism/writemail?&mode=mail_to_individual&email=Wien@zeus.theochem.tuwien.ac.at' target='_blank' >Wien@zeus.theochem.tuwien.ac.at</a><br /><br>> <a href=//www.rediffmail.com/cgi-bin/red.cgi?red=http%3A%2F%2Fzeus%2Etheochem%2Etuwien%2Eac%2Eat%2Fmailman%2Flistinfo%2Fwien&rediffng=0&rogue=91b9e450124fbd6097b6ce67672492efd94b678a&rdf=ByEIZFc0VyJRIgA1VndTaFt6VjM= target='_blank' >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br /><br>> SEARCH the MAILING-LIST at:  <a href=//www.rediffmail.com/cgi-bin/red.cgi?red=http%3A%2F%2Fwww%2Email%2Darchive%2Ecom%2Fwien%40zeus%2Etheochem%2Etuwien%2Eac%2Eat%2Findex%2Ehtml&rediffng=0&rogue=a5e7f983b12dc3a73f15f9f9bccd56e9caeb9f5a&rdf=VHIEaFMwVyJSIQM2V3ZWbQYnXzo= target='_blank' >http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br /><br>> <br>