[CP2K:153] Re: merged wannier center and coordinate output file

Teodoro Laino teodor... at gmail.com
Mon Jul 9 16:57:41 CEST 2007


Just a comment: take care that what you get writing the TRAJECTORY  
and the WANNIER CENTERS to the same
output file is NOT the IONS+CENTER.xyz format..
It's better in my opinion if you postprocess the two xyz files (the  
trajectory and the wannier centers) to create
your own IONS+CENTER.xyz.

Cheers
teo

On 9 Jul 2007, at 11:43, Fawzi Mohamed wrote:

>
> If you set common_iter_level higher (1 or 2) the various md steps
> should end up in the same file, not in separate files.
>
> If you want to have position and wannier in the same file you have to
> play with the filename parameter of the print key (so that they use
> the same name).
>
> You can also force the system to use the filename you decide by using
>
> 	FILENAME =myBeautifulFilename.myGreatExtension
>
> in the printkey.
> The files are always appended and should be closed each time.
> Thus if you use xyz for trajectory you should have what you want (but
> I didn't try exactly that combination).
>
> ciao
> Fawzi
> On Jul 6, 2007, at 6:13 PM, 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?
>>
>> 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.
>>
>> cheers,
>>    axel.
>>
>>
>>
>
> >




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