[gpaw-users] a write problem

[Christian Glinsvad]

Hi Yuelin

I've added a tool to the latest GPAW version that should help you
extract the data. You can find it in tool/extract_ftd.py or here:
https://trac.fysik.dtu.dk/projects/gpaw/browser/trunk/tools/extract_ftd.py

You'll need both the .ftd file and the corresponding .gpw file you used
for your TDDFT run. You then run the script as:
./extract_ftd.py bda_fourier.ftd bda_gs.gpw

Note that the script asks you if you want to refine the grid data, but
you can just press enter to skip that if the resolution is already ok.

This will generate a bunch of .cube files containing the atomic
positions and the volumetric data of the density fourier transform.
Since this is generally complex, you'll get two files for each frequency
namely something_mod.cube and something_arg.cube which is the modulus
and phase respectively. This can then be plotted e.g. with VMD or
whatever you desire.


Regards
Christian Glinsvad


Yuelin Li wrote:
> Chris,
> 
> now I generated the ftd file, and do need help to extract something I 
> can manage. Thanks.
> 
> Best,
> 
> Yuelin
>