[CP2K:5476] Re: Obtaining greater resolution of electron density beyond STRIDE 1

[monde sinxi]

It worked, Matt. thank you.


On Thu, Jun 19, 2014 at 11:53 AM, Matt W <MattWa... at gmail.com> wrote:

> Higher cutoff
>
>
> On Thursday, June 19, 2014 11:48:15 AM UTC+2, monde sinxi wrote:
>>
>> Dear all,
>>
>> I'm trying to print out electron densities in the form of cube files. I
>> can do this by specifying in the input:
>>
>> &FORCE_EVAL
>>        &DFT
>> ...
>>           &PRINT
>>                  &E_DENSITY_CUBE
>>                        STRIDE 1
>>                        &EACH
>>                                MD 50
>>                         &END EACH
>>                  &END E_DENSITY_CUBE
>>             &END PRINT
>> .....
>> The documentation states that the keyword STRIDE to E_DENSITY_CUBE
>> controls the resolution of the grid printed out with the integer 1 printing
>> out the most resolute grid. I need to print out a grid with a finer
>> resolution than what STRIDE 1 gives me. Is there any way that I can achieve
>> a higher resolution of the grid, i.e shorter distances between successive
>> grid points, by changing any of the other parameters specified in the input
>> file?
>>
>> Thank you in advance
>> Monde
>>
>  --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/DF3047DdgeY/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140619/2e06f2f2/attachment.htm>