[gpaw-users] a write problem

[Yuelin Li]

Thanks. I tried, got an error though 'ERROR: Time is incompatible.', the 
files are attached.

On 1/17/2011 10:14, Christian Glinsvad wrote:
> 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
>>
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