[CP2K:10623] Coming up with initial SCF guesses

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 16 13:36:39 CEST 2018


please use the ATOMIC guess for all cases. For complex magnetic
wavefunctions this has to be improved using the MAGNETIZATION
keyword or &BS section with the &Kind types.

This only applies to the first SCF in a MD or GEO_OPT run.


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: "James Dean" 
Sent by: cp... at googlegroups.com
Date: 08/14/2018 12:29AM
Subject: [CP2K:10623] Coming up with initial SCF guesses


I was reading the documentation, and noticed that there are a variety of methods that can be used to come up with the initial density matrix for the SCF optimization. Is there a writeup anywhere (not necessarily specific to CP2K) that discusses the pro's and con's of the various methods? In particular, I'm interested in being able to apply the right guess method to the right system, to more-efficiently use CP2K.

Also, I have another question: is the SCF_GUESS keyword applied only to the very first SCF step in the very first geometry optimization, or is it applied to the first SCF step in every geometry optimization step?

Thank you!
James Dean
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