[gpaw-users] a write problem

[Christian Glinsvad]

That's really just a sanity check that the .ftd file contains data up to 
the same time "t" as the .gpw file was propagated to. You can just go 
ahead and comment out the line in GPAW which raises the error 
(cf. the traceback) or use a compatible .ftd and .gpw file. The latter 
option is of course only intended to be a requirement if you're resuming 
both TDDFT and density fourier transform in order to continue propagating.

Regards
Christian Glinsvad

On Tue, 18 Jan 2011, Yuelin Li wrote:

> 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
> 
> 
>