CELL_OPT keyword

[Andreas Funk]

Dear Sandeep,

the following input works pretty well:

  &CELL_OPT
    EXTERNAL_PRESSURE 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
    PRESSURE_TOLERANCE 0.1
    OPTIMIZER cg
    KEEP_ANGLES true
    &CG
      &LINE_SEARCH
        TYPE 2pnt
      &END LINE_SEARCH
    &END CG
  &END CELL_OPT

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

Best regards,

Andreas

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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