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Lodvert TCHIBOTA POATY lod... at gmail.com
Mon Nov 27 18:06:14 CET 2017


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
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