[CP2K:9897] failed to converge for system with one lattice vector very long

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Jan 23 12:10:02 UTC 2018


there is not much to say without more details.
In general, use more robust convergence methods.
Especially for the first time when starting from an ATOMIC initial
guess. This would be CG with linesearch in OT, or mixing methods 
with diagonalization.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: Xiaoming Wang 
Sent by: cp... at googlegroups.com
Date: 01/23/2018 12:35AM
Subject: [CP2K:9897] failed to converge for system with one lattice vector very long


I found the SCF hard to converge for systems with one lattice vector very long. For example, my system is 15*15*100 (a*b*c) Ang, but still fully periodic. I could manage to get SCF easily converged by reducing the c. However, is there any strategy to get this extreme case work?

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