[CP2K:4486] Re: Total dipole/Wannier centers print in cp2k 2.3
jahodov... at gmail.com
Mon Jul 15 22:10:22 UTC 2013
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
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