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<p class="MsoNormal">Chris,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I don’t know if there is an implementation within QE (someone else who is more knowledgeable can chime in), but I believe you can run basin hopping and minima hopping through ASE:
<a href="https://wiki.fysik.dtu.dk/ase/ase/optimize.html">https://wiki.fysik.dtu.dk/ase/ase/optimize.html</a>.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I would be interested to know too if either of these algorithms have been implemented in PWscf.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best,<br>
Steve<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="color:black">-- <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Stephen Weitzner, PhD<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Postdoctoral Research Scientist<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Quantum Simulations Group<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">Lawrence Livermore National Laboratory<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"> <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">T : (925) 422-4449<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black">E : weitzner1@llnl.gov<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">users <users-bounces@lists.quantum-espresso.org> on behalf of Christoph Wolf <wolf.christoph@qns.science><br>
<b>Reply-To: </b>Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Date: </b>Wednesday, February 20, 2019 at 9:29 PM<br>
<b>To: </b>Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject: </b>[QE-users] "Basin Hopping" algorithm for pwscf?<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Dear all, <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">I saw "basin hopping" referenced in several presentations about pwscf but I cannot find the corresponding implementation - can anyone point me in the right direction?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks in advance!<o:p></o:p></p>
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<p class="MsoNormal">Chris <br clear="all">
<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-- <o:p></o:p></p>
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<p class="MsoNormal">Postdoctoral Researcher<br>
Center for Quantum Nanoscience, Institute for Basic Science<br>
Ewha Womans University, Seoul, South Korea <o:p></o:p></p>
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