Printing of wannier localization center

Eric Shamay eric.... at
Thu Jan 31 20:33:42 UTC 2008

Hi Teo,

Thank you for the quick help! That seems to have solved the issue.

On Jan 31, 12:11 pm, Teodoro Laino <teodor... at> wrote:
> 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:
> 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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