<div dir="ltr">Thanks Matthias.<div><br></div><div>Best,</div><div>Xiaoming<br><br>On Friday, May 4, 2018 at 10:32:39 AM UTC-4, Matthias Krack wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div lang="EN-GB" link="blue" vlink="purple"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Hi Xiaoming</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">I meant ROKS using MIXING works with diagonalisation and more recently implemented mixing schemes might not consider ROKS. I guess a check is missing somewhere, since you should not get a segfault error. And sure, ROKS works with OT .</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Matthias</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DYP8lgTXAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> [mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="DYP8lgTXAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>] <b>On Behalf Of </b>Xiaoming Wang<br> <b>Sent:</b> 04 May 2018 15:15<br> <b>To:</b> cp2k<br> <b>Subject:</b> Re: [CP2K:10277] ROKS with DIAGONALIZATION and MIXING</span></p> <p class="MsoNormal"> </p> <div> <p class="MsoNormal">Hi Matthias,</p> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Thanks for your reply. Do you mean that ROKS may be not working with OT? According to my experience, I never encountered problem for ROKS with OT.</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Best,</p> </div> <div> <p class="MsoNormal">Xiaoming<br> <br> On Friday, May 4, 2018 at 4:02:29 AM UTC-4, Matthias Krack wrote:</p> <div> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Hi Xiaoming</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Indeed, ROKS is supposed to work only with diagonalisation. It was implemented (long ago) before any g-space mixing technique was available. I doubt that ROKS was ever tested or validated for these mixing methods, since it is quite rarely used.</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Best regards</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d">Matthias</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1f497d"> </span></p> <p class="MsoNormal"><b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span lang="EN-US" style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> <a>cp...@googlegroups.com</a> [mailto:<a>cp...@googlegroups.com</a><wbr>] <b>On Behalf Of </b>Xiaoming Wang<br> <b>Sent:</b> 03 May 2018 21:30<br> <b>To:</b> cp2k<br> <b>Subject:</b> [CP2K:10269] ROKS with DIAGONALIZATION and MIXING</span></p> <p class="MsoNormal"> </p> <div> <p class="MsoNormal">Hi All,</p> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">It seems that ROKS with DIAGONALIZATION works only with DIRECT_P_MIXING, </p> </div> <div> <p class="MsoNormal">although the convergence is really bad. For any other mixing method, say BROYDEN </p> </div> <div> <p class="MsoNormal">and PULAY, I always got segfault error after the first iteration step. I want to confirm </p> </div> <div> <p class="MsoNormal">whether the above thing is true or not.</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Best,</p> </div> <div> <p class="MsoNormal">Xiaoming</p> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a>cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a>cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;"> https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;"> https://groups.google.com/d/<wbr>optout</a>.</p> </div> </div> </div> </div> <p class="MsoNormal">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DYP8lgTXAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="DYP8lgTXAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.</p> </div> </div> </blockquote></div></div>