[Pw_forum] XML output

[Andrea Ferretti]

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
> 
>