[CP2K:4486] Re: Total dipole/Wannier centers print in cp2k 2.3

Jana jahodov... at gmail.com
Tue Jul 16 00:10:22 CEST 2013


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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