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<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language: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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><a name="_MailEndCompose"><span lang="EN-US" style="mso-fareast-language:EN-US">===================<o:p></o:p></span></a></p>
<span style="mso-bookmark:_MailEndCompose"></span>
<p class="MsoNormal"><b><span lang="EN-US">Van:</span></b><span lang="EN-US"> Wien [</span><span lang="NL"><a 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 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<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Thank you very much Sir,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif">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).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif">So, does the rkmax in phonopy has the same importance as in the band structure?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif">My system is complex (188 Atoms) so rkmx 7 will be much computational time demanding!!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Is it okay if I use rkmax 6 for my case (cubic perovskite).<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Thank you very much again!!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Kind regards<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif">Chin S.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Helvetica",sans-serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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