[Pw_forum] XML output

[Arne Klaveness]

Thanks :). Compiled the CVS version with the extra tag, and the xml 
output looks good.

A couple of questions:
-Is there a schema somewhere?
-Is the design of the binary (.rho) files available anywhere?

Thanks again :)
Arne


On 20.09.2005 15:24, carlo sbraccia wrote:
> Hi All,
> 
> an alternative possibility is downloading the CVS version of the code 
> and compiling it with -D__NEWPUNCH. The resulting executable will 
> produce a punch file ( outdir/prefix.save-new/restart.xml, but this name 
> will change in the forthcoming stable version ) that is already in the 
> XML format. Moreover this format is already kind of stable and is the 
> one that will be used the next stable release. Note that the CVS version 
> of the CP code already uses this format for its restart file.
> 
> carlo
> 
> Andrea Ferretti wrote:
> 
>>
>> Hi Arne,
>> here I report an example of input for pw_export.x ...
>>
>> =====================================
>>
>> &INPUTPP
>>   prefix='silicon'
>>   outdir='./'
>>   pseudo_dir='./'
>>   psfile(1)='Si.vbc.UPF'
>>   single_file= .FALSE.
>>   ascii = .FALSE.
>> /
>>
>> =====================================
>>
>> prefix, outdir    as in pw.x
>> pseudo_dir        if set, write pseudo_dir inside the xml output
>>                   (at the moment there is no way to get this dir 
>>                   directly from the pwscf datafile, since it is only read
>>                   from input and not stored).
>>                   If you do not need pseudopot forget about this variable
>> psfile(:)         the names of the pseudopotential files (the reason 
>> for the
>>                   variable is the same as before...)
>> single_file       if .TRUE. a single xml output file is produced, 
>> otherwise
>>                   (which is the DEFAULT) a directory name 
>> prefix.export is created
>>                   and output files are put there.
>> ascii             if .TRUE. all the files in prefix.export are textual
>>                   (including wfc and grids).  This is useful for debug 
>> purposes                   of to take a look at the format of the 
>> files...
>>
>> few further notes:
>> pw_export uses the IOTK library (by Giovanni Bussi,     see 
>> http://nanofs.unimo.it/~software/iotk/ or the iotkpatch from the     
>> pwscf.org website to get a manual)
>>                   The library writes both textual files (xml fmt) and 
>> binary files with the same
>> xml "logical structure"... in a sense you can think of textual xml 
>> (which actually is xml) and binary "xml-like" files....
>> textual and binary fmts are trated in the same way and it is possbile 
>> to convert
>> one into the other by using the iotk_copy.x utility in 
>> ESPRESSO_HOME/iotk/bin
>>
>> cheers
>> Andrea
>>
>>
>>
>> On Tue, 20 Sep 2005, Arne Klaveness wrote:
>>
>>
>>> Hello :)
>>>
>>> I'm trying to get the output of pwscf in the for of xml, but I have no
>>> idea of how to use the pw_export.x tool...
>>>
>>> Does anyone have an example?
>>>
>>> thanks :)
>>> Arne
>>>
>>>
>>
>> _______________________________________________
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>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
> 
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