[CP2K:4497] Re: Total dipole/Wannier centers print in cp2k 2.3

Sandeep Kumar Reddy kuma... at gmail.com
Tue Jul 16 06:54:21 CEST 2013


Hi,
     It should be calculated as follows.

timestep*dumping_frequency

timestep = 0.5 fs =  20.665 a. u.

dump_frequency = how often are you calculating the dipole moment and
dumping it to the output file. From your input file, i believe it is 1.

so sampling frequency =  20.665*1 = 20.665


Hope this helps.

Regards,
Sandeep

PS: You need not calculate dipole moment of the system at every MD step. To
save CPU time, you can calculate dipole moment at every 5th MD step.  In
this case, the sampling frequency is 103.325 (20.665*5).







On Tue, Jul 16, 2013 at 3:40 AM, Jana <jahodov... at gmail.com> wrote:

> Dear Wagner,
>
> it is sorted, thanks for the remark though.
>
>
>
> I am a bit puzzled by the post-processing - *give time difference in
> input file (in atomic units):*
> * [CAUTION: this is the MD time step times the sampling frequency.]*
>
> The sample value in the fourier transform utility was 17. My time step is
> 0.5 fs but how do I find out what the sampling frequency is? I understand I
> should find out after how many samples I save one, but how do I get that?
>
> Originally I used the *Used time* column in *ener file but JQ found out
> it wasn't it.
>
>
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