[QE-users] "Basin Hopping" algorithm for pwscf?

[Weitzner, Stephen Eric]

Chris,

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: https://wiki.fysik.dtu.dk/ase/ase/optimize.html.

I would be interested to know too if either of these algorithms have been implemented in PWscf.

Best,
Steve

--
Stephen Weitzner, PhD
Postdoctoral Research Scientist
Quantum Simulations Group
Lawrence Livermore National Laboratory

T : (925) 422-4449
E : weitzner1 at llnl.gov


From: users <users-bounces at lists.quantum-espresso.org> on behalf of Christoph Wolf <wolf.christoph at qns.science>
Reply-To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Date: Wednesday, February 20, 2019 at 9:29 PM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] "Basin Hopping" algorithm for pwscf?

Dear all,

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?

Thanks in advance!
Chris

--
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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