[CP2K-user] Problem with K-edge X-Ray absorption calculation

Patrick lolta... at gmail.com
Mon May 3 08:17:25 UTC 2021

Hello everyone,

I tried doing K-edge X-Ray absorption calculations with cp2k 5.1 (since I 
started the project with this version, but version 7 gives me the same 
error) of a Si/SiO2 system surrounded by water. The structure is chosen 
from an MD run. For the Silicon atoms everything works fine, but when I try 
to do a calculation on the oxygen atoms of the water molecules most of them 
do not work (a few do) and crash with the following error message:

___                                                                       *
 *  /   
\                                                                      *
 *  \___/    A wrong state has been selected for excitation, check the 
Wannier *
 *    |                                   
centers                              *
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                                      
xas_methods.F:1590 *

I attached the structure, one input and output as well. It is the first 
system I encounter this problem on and any help would be greatly 

Best regards
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