[CP2K:5894] SECOND SPIN CONFIG IS IGNORED

[hut... at chem.uzh.ch]

Hi Leopold

this is a warning message that has been introduced in a recent
commit. Unfortunately, it is triggered also in cases where it
should not be used. It is save to ignore this message.
We will fix this is a next release.

Juerg 
--------------------------------------------------------------
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: cp... at googlegroups.com
From: Leopold Talirz 
Sent by: cp... at googlegroups.com
Date: 12/01/2014 12:07PM
Subject: [CP2K:5894] SECOND SPIN CONFIG IS IGNORED

Dear mailing list,

We are recently getting errors like 

*************************************************************************
*** 09:59:48 ERRORL2 in qs_subsys_methods:num_ao_el_per_molecule ::   ***
*** SECOND SPIN CONFIG IS IGNORED WHEN MOLECULAR STATES ARE ASSIGNED! ***
*************************************************************************

when doing spin-polarized calculations with an initial guess for the spin-polarization (the calculation continues after the error).
This occurs with SVN revision 14666, while it does not occur with 13039. For the SVN history of qs_subsys_methods.F, see

http://sourceforge.net/p/cp2k/code/14774/log/?path=/trunk/cp2k/src/qs_subsys_methods.F

I have attached a simplified (nonsensical) example input that reproduces the error. My questions would be:

 * What does the error message mean?
 * Is it issued correctly or by mistake?
 * Is something going wrong in the calculations or can it be ignored?

Thanks a lot!

Best,
Leopold  
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[attachment "c2.inp" removed by Jürg Hutter/at/UZH]
[attachment "c2.xyz" removed by Jürg Hutter/at/UZH]