CELL_OPT keyword

Andreas Funk fu... at chemie.uni-siegen.de
Fri Aug 3 08:29:39 UTC 2012

Dear Sandeep,

the following input works pretty well:

    EXTERNAL_PRESSURE 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
    KEEP_ANGLES true
        TYPE 2pnt
    &END CG

Of course, you can optimize the angles, too, by setting "KEEP_ANGLES 
false". Pressure tensor and pressure tolerance are system dependendent.

Best regards,


Am Mittwoch, 28. März 2012 11:11:28 UTC+2 schrieb sandeep:
> Dear all,
>                 I would like to perform cell optimization with no 
> temperature using CP2K. I searched for this keyword in mailing list. I 
> didn't find many useful posts in this regard.  Since I am new to this type 
> of calculation, can you suggest me few references where this method is used 
> sucessfully ?  
> How should i check the correct value of CUTOFF for my system to carry out 
> this calculation? 
> Any suggestions for carrying out this calculations are greatly 
> appreciated. 
> Thanks & Regards,
> Sandeep 
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