[CP2K:659] Printing of wannier localization center

[Teodoro Laino]

Sure Erick!

This is a general rule.. you get several files because the files are  
marked with the iteration levels of the SCF(MD or GEO_OPT, and  
possibly others)..
The way to get all in one single file is to specify in the print_key  
section (the section controlling the print of the WANNIER CENTERS) that
you want more iteration levels in COMMON for the file name (i.e.  
don't trace the full index of the iteration levels).
The keyword to specify is:

COMMON_ITERATION_LEVELS 3

where 3 says that you don't keep track of the 3 inner iteration levels..
In your case 1 should be enough to get all in 1 single file.. anyway  
specifying a number larger than the maximum number of iteration  
levels you have when doing the IO is not harmful.. it just takes the  
maximum number of iteration levels.

Keep in mind that the structure of the iteration levels is the  
following:

__ROOT__
          |
          MD
              |
              SCF
          |
          GEO
               |
               SCF

(There are of course also others..)

The root iteration level is a global one that during "standard" runs  
has always a value of 1 (and this is the responsible for the first 1  
you see in most of the file names).
Then you may have an iteration level for MD or GEO_OPT (depends what  
kind of run you do) and then the iteration level
for SCF. In your case the WANNIER centers are printed when the SCF is  
completed (so no iteration levels for SCF).
This means that your filenames have only two integers:   
<filename>-1_MD. and you get a different file for each MD step.

Using COMMON_ITERATION_LEVELS 1 makes the filename only with the  
iteration level     <filename>-1.

Hope this helps to makes things a little bit more clear! ;-)
Ciao!
Teo


On 31 Jan 2008, at 21:01, Eric Shamay wrote:

> Can anyone let me know what keyword
> I need to print to a single file?

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