How cp2k control the output

[sungen... at gmail.com]

Wang :

    Thank you for your reply,  That's very helpful.  I made a stupid 
mistake that I counted the number of scf cycles as the number of 
optimization processes.
    I did not realize that the CG method in cp2k requiring several 
energy_force computations. 

     And the tutorial you recommended is also very helpful. Thanks again!

Geng Sun  

在 2015年1月27日星期二 UTC+8下午9:30:59，hua... at mail.huji.ac.il写道：
>
> 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
>>
>>
>>        
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150127/a9110ccb/attachment.htm>