Thanks Andrea, it indeed proved very helpful for me to know this direct command to convert .dat files to .xml files. Previously, I had made BINARY = .FALSE. in ~espresso/PP/qexml.f90 file and thats how I could generate evc.dat, gvectors.dat and charge-density.dat files in ASCII format, but don't know why gkvectors was staying in binary format only.
Thanks again. PJ. -----Original Message----- From: [email protected] on behalf of Andrea Ferretti Sent: Tue 2/9/2010 6:27 AM To: PWSCF Forum Subject: Re: [Pw_forum] how to print G+k vectors file in ASCII format Hi Priya, in general you can convert all the .dat files from the $prefix.save directory (or subdirectories) into xml using the iotk conversion tool (which is linked in ~espresso/bin ) ~espresso/bin/iotk convert file.dat file.xml I think this utility is particularly useful to understand which and how are the data stored in the QE save directory. Then, you can parse the xml file if you like. My personal suggestion would be to do that only if you need this piece of information for a very simple postprocessing code, because parsing xml from fortran, even if not impossible, is not simple... Instead, I think the easiest way to go is to use the qexml library (distributed with QE in ~espresso/PP/qexml.f90) which is exactly meant to provide tools to read (and in principles also write) QE datafiles... The library must be initialized specifying the output directory, prefix, and few other informations, and then it directly provides routines to read all the piece of data you need. Some examples about how to use it are given in the WanT code (www.wannier-transport.org); just grep qexml_ in the sources. hope it helps Andrea > > For some post processing purpose I need to have > plave wave coefficents and G+k vectors, which get stored e.g. > outdir/*.save/K00001/evc.dat and outdir/*.save/K00001/gkvectors.dat. I > got success in getting evc.dat file in ASCII format but could get > gkvectors.dat file into ASCII. Can someone help by telling how to get > 'gkvectors.dat' file into ASCII format, instead of BINARY? > > Thanks in advance. > > pj > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Andrea Ferretti Oxford University, Department of Materials Parks Road, Oxford OX1 3PH, UK Tel: +44 (0)1865 612796; Skype: andrea_ferretti URL: http://quasiamore.mit.edu Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html _______________________________________________ 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: not available Type: application/ms-tnef Size: 4209 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100209/a6114d86/attachment.bin
