Help

[Lodvert TCHIBOTA POATY]

Hi,

I'm a new cp2k user.

When running a MD calculation for the equilibrium checking  the
following error is occuring :

*************************************************************************
 *** 17:23:38 ERRORL2 in qs_subsys_methods:num_ao_el_per_molecule ::   ***
 *** SECOND SPIN CONFIG IS IGNORED WHEN MOLECULAR STATES ARE ASSIGNED! ***
 *************************************************************************

Can somebody help me to solve the problem?

Please find attached my .inp and .xyz files

Thanks in advance.

Lodvert,
-- 
Lodvert TCHIBOTA POATY
PhD student
Materials for Renewable Energy Applications
PERMANENT INSTITUTE
UR-2N/IRSEN/FD-SME/UMNG
Brazzaville - Republic of Congo
Mail : lod... at gmail.com
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MD_6L-Fe-O3-Fe-O.inp
Type: chemical/x-gamess-input
Size: 5107 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171127/17bd61be/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 6L-Fe-O3-Fe-O.xyz
Type: chemical/x-pdb
Size: 1526 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171127/17bd61be/attachment.pdb>