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

[Patrick]

Hello Marcella

Thank you very much for your help!
After my first test calculations this seems to have solved the problem. I 
thought I did something similar in the past by using the LIST keyword in 
the LOCALIZATION section but that somehow did not work or I messed 
something up.

Best regards
Patrick

Marcella Iannuzzi schrieb am Montag, 3. Mai 2021 um 12:42:47 UTC+2:

>
> Hi Patrick
>
> My guess is that the problem is due to the localisation performed on all 
> MOS
> On the other hand there is no not need to localise all the states. I would 
> restrict it to the core ones, so that the algorithm can easily identify the 
> 1s of the O you indicate.
> This can be done by activating the keyword STATE_SEARCH to restrict the 
> localisation only to a given number of states, starting from the lowest in 
> energy. 
> In this case it should be sufficient to give a number of states  equal to 
> the number of atoms, since the 1s of Si and O should be the lowest in 
> energy.
>
> Kind regards
> Marcella
>
> On Monday, May 3, 2021 at 10:17:25 AM UTC+2 Patrick wrote:
>
>> 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:
>>
>>
>>  *******************************************************************************
>>  *   
>> ___                                                                       *
>>  *  /   
>> \                                                                      *
>>  * 
>> [ABORT]                                                                     
>> *
>>  *  \___/    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 
>> appreciated. 
>>
>> Best regards
>> Patrick
>>
>
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