[Pw_forum] XML output

carlo sbraccia sbraccia at sissa.it
Tue Sep 20 15:24:53 CEST 2005

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.


Andrea Ferretti wrote:
> Hi Arne,
> here I report an example of input for pw_export.x ...
> =====================================
>   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 :)
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