[CP2K-user] [CP2K:13619] Some questions about using RT-TDDFT method in cp2k code to calculate spectrum

xio...@gmail.com xiongl... at gmail.com
Sat Jul 11 08:11:10 UTC 2020

Dear  Mario,
Thank you very much for your help. In fact, I have just started using cp2k 
software. I have a question before you reply to me, that is why there is no 
*dat file in my output files. But now I understand that I need to add the 
'FILENAME output' keyword in the 'MOMENTS' subsection.

Still, I have one question to ask you: What does the value of 'STEPS' in 
the 'MD' section of rt-TDDFT specifically mean? The interpretation of the 
official website is ambiguous. To calculate the spectra of different 
systems, do you have any suggestions for setting the STPES and TIMESTEP 

Best wishes,

在2020年7月11日星期六 UTC+8 上午2:29:44<mar... at student.uva.nl> 写道:

> Dear Lin,
> I am not at all an expert on the issue, but I do have this example file 
> online. Also once you obtain the dipole moment as a function of time, you 
> can perform a Fourier transform of the data. I have attached a python 
> script to transform the data. Make sure it works properly yourself and make 
> sure you read about why this works :-). The output you want for the 
> spectrum should be called something like ch2o_pbe_rtp-output-moments.dat. I 
> tried this for quantum dots and it didn't work. Maybe different timestep 
> and basis/ potential are needed. Also, I don't know if the script can 
> handle these small numbers. 
> Good luck,
> Mario
> On Fri, Jul 10, 2020 at 4:03 PM lin xiong <xio... at gmail.com> wrote:
>> Hi all,
>>     Recently I learned that cp2k code has two ways to calculate the 
>> absorption spectrum, namely real time propagation TDDFT and TDDFPT. I would 
>> like to ask some questions about using rt-TDDFT to calculate the spectra.
>>     1. First of all, I would like to ask if my input file is correct? If 
>> the input file is correct, then there are two additional questions: 2. In 
>> which file (as shown in the figure below) is the data used to draw the 
>> spectrum stored? 3. How to use these data to plot the spectrum? 
>> [image: 25.jpg]
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