How cp2k control the output

[huan... at mail.huji.ac.il]

Hi Sungen (If I typed your name correct... ),

The position file from CP2K geometry optimization calculation is 
automatically printed step by step. I copied and run your code just now. 
The result file is attached. 
As you can see in the result position file, this calculation performed 12 
steps geometry optimization. For each step, the program printed the 
Cartesian coordinates with the letter "i" as the step number sign (i = 1 to 
12 ).  

Unfortunately, almost every beginner of CP2K, including me, complained that 
the poor manual. I suggest that you first read some basic tutorials written 
by other CP2K users. One of the basic tutorials I recommend is from Dr. 
Sébastien LE ROUX.  http://www.ipcms.unistra.fr/?page_id=14965&lang=en . 

And then try the test files in the cp2k/tests/QS/ directory. The most 
important things is to digest the listed literature in CP2K manual website. 
http://manual.cp2k.org/cp2k-2_6-branch/references.html 

Good luck,
Huan Wang





On Friday, January 23, 2015 at 5:04:00 AM UTC+2, sung... at gmail.com wrote:
>
> Hello everyone,
>
>         I am a newbie about CP2K, and I have a stupid question ...  .
>         I am confused about how CP2K controls the output during the 
> calculations. There are many print sections, and they are in different 
> levels. I'm quite 
>         confused by the philosophy behind this.  Is there any instruction 
> or tutorials on this?
>
>         Specifically, I have two questions ,
>          Firstly  I don't understand the meaning of the iteration levels, 
> and the print_key in the documents.
>          Secondly, I ran into problems when I am trying the example of 
> structure optimization of water in tutorials:  The output of positions in 
> the file  H2O-pos-1.xyz seems not at every time the force was calculated. I 
> want to output the positions of atoms every time the positions are changed, 
> how should I modifiy the input.  There are many files  localLog_p(#precess 
> number),  which are created  but none is there.  I find a similar question 
> in this mailist long   ago. And this is likely a bug then, but my cp2k is 
> the newest version (2.6). So is this right ?
>
>
>          Thank you for any suggestions !
>
> The input for water optimization, exactly same as in the tutorials:
>
> &GLOBAL
>   PROJECT H2O
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
>   METHOD QS
>   &SUBSYS
>     &CELL
>       ABC 12.4138 12.4138 12.4138
>     &END CELL
>     &COORD
>       O      12.235322       1.376642      10.869880
>       H      12.415139       2.233125      11.257611
>       H      11.922476       1.573799       9.986994
>     &END COORD
>     &KIND H
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q1
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-GTH-PADE
>       POTENTIAL GTH-PADE-q6
>     &END KIND
>   &END SUBSYS
>   &DFT
>     BASIS_SET_FILE_NAME ./BASIS_SET
>     POTENTIAL_FILE_NAME ./POTENTIAL
>     &QS
>       EPS_DEFAULT 1.0E-7
>     &END QS
>     &MGRID
>       CUTOFF 200
>       NGRIDS 4
>       REL_CUTOFF 30
>     &END MGRID
>     &SCF
>       SCF_GUESS ATOMIC
>       EPS_SCF 1.0E-05
>       MAX_SCF 200
>       &DIAGONALIZATION T
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION
>       &MIXING T
>         ALPHA 0.5
>         METHOD PULAY_MIXING
>         NPULAY 5
>       &END MIXING
>       &PRINT
>         &RESTART OFF
>         &END RESTART
>       &END PRINT
>     &END SCF
>     &XC
>       &XC_FUNCTIONAL PADE
>       &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
> &END FORCE_EVAL
> &MOTION
>   &GEO_OPT
>     TYPE MINIMIZATION
>     MAX_DR    1.0E-03
>     MAX_FORCE 1.0E-03
>     RMS_DR    1.0E-03
>     RMS_FORCE 1.0E-03
>     MAX_ITER 200
>     OPTIMIZER CG
>     &CG
>       MAX_STEEP_STEPS  0
>       RESTART_LIMIT 9.0E-01
>     &END CG
>   &END GEO_OPT
>   &CONSTRAINT
>     &FIXED_ATOMS
>       COMPONENTS_TO_FIX XYZ
>       LIST 1
>     &END FIXED_ATOMS
>   &END CONSTRAINT
> &END MOTION
>
>
>        
>
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