[CP2K:151] merged wannier center and coordinate output file

Teodoro Laino teodor... at gmail.com
Mon Jul 9 09:12:16 CEST 2007


Hi Axel,

On 6 Jul 2007, at 18:13, Axel wrote:

>
> hi!
>
> is there a (simple) way in cp2k to get a merged trajectory output
> from the calculations of wannier centers with the atom posistions,
> similar to the ION+CENTERS.xyz file in CPMD?
>
It's not possible to have a merged files with trajectory and wannier  
centers..
but..

> right now, the code seems to print out the centers in an .xyz-like
> format (with .data appended) into individual files, which could get
> a bit messy due to the need for direct postprocessing for the length
> of trajectories i'm currently looking at.
>
you can print all wannier centers in a unique .xyz-like file..
In this way you have two different files (one for the trajectory and  
the other for the wannier centers) and
the post processing should be much more easy (using awk and paste)..

To have one single file for all wannier centers you have to modify in  
the section:

__ROOT__%FORCE_EVAL%DFT%QS%LOCALIZE%PRINT%WANNIER_CENTERS

with the keyword:

COMMON_ITERATION_LEVELS 1

cheers,
Teo

> cheers,
>    axel.
>
>
> >

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