[CP2K:8567] Urgent repost: Multiplicity not specified

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jan 20 08:17:27 UTC 2017


this message is coming from the atomic code used in setting up 
an initial guess. It does not concern your Kohn-Sham calculation!


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: donaldducksdaughter 
Sent by: cp... at googlegroups.com
Date: 01/19/2017 08:22PM
Subject: [CP2K:8567] Urgent repost: Multiplicity not specified

Dear all,
I know this question has been asked previously, but not answered in much detail (https://groups.google.com/forum/#!topic/cp2k/u13Wi3zEK_U). Thus, I'm asking again: Why does the cp2k output say the multiplicity is not specified, when I have clearly specified the multiplicity previously in my input file (Multiplicity 1 in the DFT section of the input script)? The S values seem fine. Is cp2k taking the specified multiplicity into account? 
It seems fine that for the first configuration of my geometry optimisation the multiplicity is not specified. However, throughout the entire optimisation the multiplicity remains unspecified, which I find slightly worrying.
Help is very much appreciated.
Many thanks in advance,


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