single output file with defined name

[nadler]

Hi Nguyen,

First of all, consider to take a look at the files you have obtained. 
Things will get clearer, I suppose. PROJECT-work.frc-1_0.xyz is simply the 
file that contains the forces from the first optimization step. Have a look 
at &GLOBAL&PROJECT_NAME<http://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#desc_PROJECT_NAME> in 
the manual and check what is the default. Now you will understand where 
these file names come from. 

However, you probably want to change this section:
  &PRINT 
    &FORCES 
      FILENAME work.frc 
      ADD_LAST numeric 
    &END FORCES 
  &END PRINT

to this, including the &EACH section:

  &PRINT 
    &FORCES 
       &EACH
          GEO_OPT 1
       &END EACH
      FILENAME ./work.frc 
      ADD_LAST numeric 
    &END FORCES 
  &END PRINT

This will print the forces for each optimization step which is the default 
and you could leave it away. But later on it gives you some control how 
often a property will be printed out. The "./" before work.frc will 
"protect" this file name from having the projects name added before 
work.frc. Consider also to add a &MOTION&GEO_OPT section as there you can 
specify the convergence criteria for the forces, for instance.

Cheers,
Roger


On Thursday, May 24, 2012 12:13:15 PM UTC+2, Nguyen Huu Chuong wrote:
>
> Hello, 
> I am still learning how to use cp2k and I would like to print the 
> forces in a single files with the name "work.frc". However at every 
> run I get lots of small files: 
> PROJECT-1.restart 
> PROJECT-1.restart.bak-1 to PROJECT-1.restart.bak-3 
> PROJECT-BFGS.Hessian 
> PROJECT-RESTART.wfn 
> PROJECT-RESTART.wfn.bak-1 to PROJECT-RESTART.wfn.bak-3 
> PROJECT-pos-1.xyz 
> PROJECT-work.frc-1_0.xyz to PROJECT-work.frc-1_13.xyz 
>
> What is wrong in my input file? 
> &FORCE_EVAL 
>   METHOD Quickstep 
>   &DFT 
>     &MGRID 
>       CUTOFF 300 
>     &END MGRID 
>     &QS 
>       EPS_DEFAULT 1.0E-10 
>     &END QS 
>     &SCF 
>       EPS_SCF 1.0E-6 
>       &MIXING 
>         METHOD DIRECT_P_MIXING 
>         ALPHA 0.4 
>       &END 
>       SCF_GUESS atomic 
>     &END SCF 
>     &XC 
>       &XC_FUNCTIONAL BLYP 
>       &END XC_FUNCTIONAL 
>       &XC_GRID 
>         XC_DERIV SPLINE3_smooth 
>         XC_SMOOTH_RHO SPLINE2 
>       &END XC_GRID 
>     &END XC 
>   &END DFT 
>   &SUBSYS 
>     &CELL 
>       ABC 6.0 6.0 6.0 
>     &END CELL 
>     &COORD 
>    H          0.4981961107       -0.3770945797        1.3666688006 
>    O          0.4999225435        0.6139278384        0.4293782021 
>    H          0.4982568408        1.5974998458        1.3759387319 
>     &END COORD 
>     &KIND H 
>       BASIS_SET DZVP-GTH-BLYP 
>       POTENTIAL GTH-PADE-q1 
>     &END KIND 
>     &KIND O 
>       BASIS_SET DZVP-GTH-BLYP 
>       POTENTIAL GTH-PADE-q6 
>     &END KIND 
>   &END SUBSYS 
>   &PRINT 
>     &FORCES 
>       FILENAME work.frc 
>       ADD_LAST numeric 
>     &END FORCES 
>   &END PRINT 
> &END FORCE_EVAL 
> &GLOBAL 
>
>   RUN_TYPE GEO_OPT 
>   PRINT_LEVEL LOW 
> &END GLOBAL 
>
> Yours, 
>
> Nguyen Huu Chuong 
> Institut für Festkörpertheorie 
> Westfälische Wilhelms-Universität 
> Wilhelm-Klemm-Straße 10, 48149 Münster 
> nguyen.h... at uni-muenster.de 
> >http://www.uni-muenster.de/Physik.FT/

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