[CP2K:536] Re: Problem when adding LOCALIZE section

[Teodoro Laino]

Hi Marcel, Hi all,

After the short discussion (see also marcella message on a related  
topic), I decided to clean the localization in QS.
The old module of the localization (that was used only for printing  
i.e. DFT%PRINT%LOCALIZATION) does not
exist anymore. I did a full merging in such a way that features that  
were present only in 1 of the two modules are
now present in this unique module.
What does it mean all this if you want to print wannier centers?

Of course this has required some changes in the input for the DFT% 
PRINT%LOCALIZATION section.
First of all the section: QS%LOCALIZE does NOT exist any more (So you  
can't get in trouble using it! ;-) ).

If you want to print the wannier centers this is what you've to provide:

&DFT

[..]
    &PRINT
         [..]
         &LOCALIZATION
              &LOCALIZE
                  [..]
                  &PRINT
                       &WANNIER_CENTERS

                              [here you will find the keywords like  
ions+centers and so on..]
                       &END
                       [here you find also the print_keys controlling  
the print of the spread and the cubes of the wanniers]
                  &END
              &END
          &END
       &END
&END

As usual these kind of changes can possibly create few problems at  
the beginning. So, I highly suggest you to update cp2k and
use this new syntax. In case you find any problem, please post the  
related input here on the google group.
Thanks for all the help you may provide in taking possible bugs out  
of cp2k. ;-)

Cheers
Teo

On 9 Jan 2008, at 21:49, Teodoro Laino wrote:

> Ciao Marcel,
>
> Thanks for having triggered the commit. This kind of help is highly  
> appreciated. I post this final comment on the group so that
> the thread continues to be documented and in case people more into  
> the LOCALIZATION part than me can contribute to the
> solution of the problem.
>
> Regarding this problem, the point is that if you run that input  
> file with version before the -D2007-12-20T13:55:00 you will not get
> any localization since that commit is changing the way the  
> localization works.
> Let me explain better. After that commit if you want a localization  
> you can just specify (as you did):
>
> &LOCALIZE
> ...
> ...
>
> Before that commit this section alone has no effects, i.e. you  
> don't get any localization (as you can see in your output file).
> If you want a localization you've to specify for older versions  
> (older than -D2007-12-20T13:55:00) also the keyword:
> QS%LOCALIZE_WFN
>
> If you do so the two version give the same number.
>
> Now the question is why the two input files (with and without  
> LOCALIZATION) give different numbers (when they should
> possibly give the same numbers)?
>
> This is a summary of the numbers I get:
>
> teo at XXXXXXX:/data03/teo/tmp/cp2k/tests/QS> grep 'POTENTIAL E' out.old
>
> WITHOUT LOCALIZATION
>
>  INITIAL POTENTIAL ENERGY[hartree]     =                      
> -0.171648104463E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171647032051E+02   
> -0.171647032051E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171648070232E+02   
> -0.171647551142E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171650339365E+02   
> -0.171648480549E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171652387783E+02   
> -0.171649457358E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171652753495E+02   
> -0.171650116585E+02
> teo at XXXXXXX:/data03/teo/tmp/cp2k/tests/QS> grep 'POTENTIAL E' out.new
>
> WITH LOCALIZATION
>
>  INITIAL POTENTIAL ENERGY[hartree]     =                      
> -0.171648104463E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171650398555E+02   
> -0.171650398555E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171654500287E+02   
> -0.171652449421E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171637618288E+02   
> -0.171647505710E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171590921092E+02   
> -0.171633359555E+02
>  POTENTIAL ENERGY[hartree]    =         -0.171537133877E+02   
> -0.171614114420E+02
>
> Are these the same numbers you were comparing? The conserved  
> quantity is reflecting the same drift..
>
> I guess that there's an additional bug in the LOCALIZATION (that  
> was always there, unless you don't have an
> example that is really doing localization with an older version in  
> which you don't see this drift) possibly associated
> with dirtying/overwriting structures used in the next SCF cycles or  
> God knows what they do in that module...
>
> Were you really  able to do localization+MD with this input file  
> and an older version without observing this drift?
>
> I noticed that the &LOCALIZE section into the QS section has no  
> regtests at all (of course regtests of that section would be
> highly appreciated, but this comment is for the couple of  
> developers working on the localization.. long story..) and more
> important this would not print the wannier centers..
>
> Anyway If you want just print the wannier centers during an MD the  
> way to go is:
> &DFT
> ...
>     &PRINT
>        &LOCALIZATION
>           IONS+CENTERS
>           FILENAME =MYFILE
>           ADD_LAST NUMERIC
>        &END
>     &END
> &END
>
> Hope this helps Marcel!
>
> Ciao,
> Teo
>
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20080111/cd8d5a15/attachment.htm>