<div dir="ltr">Hi Matthias,<div><br></div><div>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.</div><div><br></div><div>Best,</div><div>Xiaoming<br><br>On Friday, May 4, 2018 at 4:02:29 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;">





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<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 href="javascript:" target="_blank" gdf-obfuscated-mailto="lu6lArrBAgAJ" 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="lu6lArrBAgAJ" 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> 03 May 2018 21:30<br>
<b>To:</b> cp2k<br>
<b>Subject:</b> [CP2K:10269] ROKS with DIAGONALIZATION and MIXING</span></p>
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<p class="MsoNormal">Hi All,</p>
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<p class="MsoNormal">It seems that ROKS with DIAGONALIZATION works only with DIRECT_P_MIXING, </p>
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<p class="MsoNormal">although the convergence is really bad. For any other mixing method, say BROYDEN </p>
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<p class="MsoNormal">and PULAY, I always got segfault error after the first iteration step. I want to confirm </p>
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<p class="MsoNormal">whether the above thing is true or not.</p>
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<p class="MsoNormal"> </p>
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<p class="MsoNormal">Best,</p>
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<p class="MsoNormal">Xiaoming</p>
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