[CP2K-user] [CP2K:16622] Orbital Density

[Sam Broderick]

Hi Thorren

Using 'IONS+CENTERS' it defaults to .FALSE. and only outputs three columns 
using the TRAVIS example 
<http://www.travis-analyzer.de/files/travis_ir_raman.pdf>.

Rgds
Sam

On Friday, January 21, 2022 at 4:25:20 PM UTC+1 Thorren Kirschbaum wrote:

> When calculating the wannier function centers I get an xyz file containing 
> their coordinates and another value in a fourth coulumn. What is this value?
>
> tkuehne schrieb am Freitag, 21. Januar 2022 um 13:19:38 UTC+1:
>
>> Dear Thorren, 
>>
>> you can directly calculate the Wannier centers and it’s associated 
>> centers within CP2K via: CP2K_INPUT 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / LOCALIZE 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE.html> 
>>
>> Greetings, 
>> Thomas
>>
>> Am 21.01.2022 um 09:40 schrieb Thorren Kirschbaum <thorr... at gmail.com>:
>>
>> Hi everyone,
>>
>> I want to calculate the center of an orbital from a CP2K calculation. How 
>> exactly the "center of an orbital" is defined is to some extent arbitrary, 
>> e.g., it could be the point in space of maximum density or a wannier 
>> funciton center or any other definition that makes sense. Is there a 
>> straightforward way to calculate such a property, either within CP2K or 
>> with a suitable post-processing tool?
>>
>> Thanks in advance and best
>> Thorren
>>
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>> .
>>
>>
>> ==============================
>> Thomas D. Kühne
>> Dynamics of Condensed Matter
>> Chair of Theoretical Chemistry
>> University of Paderborn
>> Warburger Str. 100
>> D-33098 Paderborn
>> Germany
>> thomas... at upb.de
>> +49/(0)5251/60-5726 <+49%205251%20605726>
>>
>>

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