[CP2K-user] [CP2K:11159] dmax for geo opt

Krack Matthias (PSI) matthia... at psi.ch
Wed Jan 9 16:03:59 UTC 2019

Dear Jerome

there is not such input parameter for GEO_OPT, but the optimiser should automatically scale the step properly.
A maximum displacement tolerance is, however, available with MD
(see https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/MD.html#list_DISPLACEMENT_TOL).
So, you could also try to run a short MD, optionally with annealing, for an initial relaxation.



From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Jérôme Claverie
Sent: Mittwoch, 9. Januar 2019 16:41
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11159] dmax for geo opt

Dear community,

Does anyone know how can we set the maximum distance for atomic displacement during GEO_OPT?

I am looking for the equivalent of this command: https://lammps.sandia.gov/doc/min_modify.html




Jérôme Claverie, PhD candidate

Department of Physics and Chemistry, UNESP, Ilha Solteira-SP, Brazil

Laboratory of Civil Engineering and Mechanical Engineering, INSA de Rennes, France
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