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<div><br></div><div>Thank you very <g class="gr_ gr_30 gr-alert gr_gramm gr_inline_cards gr_run_anim Punctuation only-ins replaceWithoutSep" id="30" data-gr-id="30">much</g> Sir, I got it now!<br></div><div> <br></div>
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On Friday 26 January 2018, 2:19:45 AM IST, Stefaan Cottenier <Stefaan.Cottenier@UGent.be> wrote:
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<p class="yiv3220415777MsoNormal"><span style="" lang="EN-US">For phonons, it is important to have very precise forces. The precision of forces depends on the basis set size (rkmax). You can test for a much smaller supercell how large rkmax needs
to be in order to have sufficiently precise forces, and then use immediately that rkmax for your large system.</span></p>
<p class="yiv3220415777MsoNormal"><span style="" lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="" lang="EN-US">Stefaan</span></p>
<p class="yiv3220415777MsoNormal"><span style="" lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><a rel="nofollow" name="_MailEndCompose"><span style="" lang="EN-US">===================</span></a></p>
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<p class="yiv3220415777MsoNormal"><b><span lang="EN-US">Van:</span></b><span lang="EN-US"> Wien [</span><span lang="NL"><a rel="nofollow" ymailto="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><span lang="EN-US">mailto:wien-bounces@zeus.theochem.tuwien.ac.at</span></a></span><span lang="EN-US">]
<b>Namens </b>chin Sabsu<br>
<b>Verzonden:</b> donderdag 25 januari 2018 21:25<br>
<b>Aan:</b> A Mailing list for WIEN2k users <</span><span lang="NL"><a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at"><span lang="EN-US">wien@zeus.theochem.tuwien.ac.at</span></a></span><span lang="EN-US">><br>
<b>Onderwerp:</b> Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations</span></p>
<p class="yiv3220415777MsoNormal"><span lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US">Thank you very much Sir,</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US">My last query is: In the SrTiO3 exercise Peter Sir used rkmax 6 while for band structure rkmax 6 for SrTiO3 is less (sorry, I missed that exercise otherwise
I wanted to put it here).</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US">So, does the rkmax in phonopy has the same importance as in the band structure?</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US">My system is complex (188 Atoms) so rkmx 7 will be much computational time demanding!!</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US">Is it okay if I use rkmax 6 for my case (cubic perovskite).</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US">Thank you very much again!!</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;" lang="EN-US"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;">Kind regards</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;"> </span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;">Chin S.</span></p>
<p class="yiv3220415777MsoNormal"><span style="font-size:12.0pt;"> </span></p>
<p class="yiv3220415777MsoNormal"><span style=""> </span></p>
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