[CP2K-user] [CP2K:16626] Orbital Density

[Sam Broderick]

Hi Thorren

'IONS+CENTERS' it defaults to .FALSE. If using the keyword alone,  
'IONS+CENTERS' defaults to .TRUE. 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 5:39:03 PM UTC+1 Thorren Kirschbaum wrote:

> Also, I have an input in which the atoms are all located in a cubic cell, 
> with periodic boundary conditions in all three dimensions. The Wannier 
> funciton centers are then placed outside my cell. Can I just move them 
> inside the cell by adding/subtracting the lattice constant / can they also 
> be regarded to be periodic?
>
> Many thanks in advance and best
> Thorren
>
> Thorren Kirschbaum schrieb am Freitag, 21. Januar 2022 um 16:25:20 UTC+1:
>
>> 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
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>>>
>>>

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