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 >>> >>> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: arne.klaveness.vcf Type: text/x-vcard Size: 303 bytes Desc: not available Url : /pipermail/attachments/20050921/36ca0f6a/attachment.vcf
