[gpaw-users] a write problem

[Yuelin Li]

See below. Thanks.

On 1/19/2011 2:27, Christian Glinsvad wrote:
>
>
> 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) 
I do not think I know how to do this and if I want to do this at my 
current level of understanding of the code ...

> or use a compatible .ftd and .gpw file. 
The files are compatible from the same run. Here is the complete screen dump

ylli at ubuntu:~/Documents/TDDFT$ ./extract_ftd.py bda_fourier.ftd bda_gs.gpw
Usage:
     extract_ftd.py FTDFILE GPWFILE

Arguments:
         FTDFILE    Fourier transformed density tar-file.
         GPWFILE    GPAW calculation tar-file (optional).

ERROR: Time is incompatible.
ylli at ubuntu:~/Documents/TDDFT$

> 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
>>
>>
>>
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