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 : [email protected] From: users <[email protected]> on behalf of Christoph Wolf <[email protected]> Reply-To: Quantum Espresso users Forum <[email protected]> Date: Wednesday, February 20, 2019 at 9:29 PM To: Quantum Espresso users Forum <[email protected]> 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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