=========================================== QEXML example (courtesy of Andrea Ferretti) =========================================== list of actions to perform (~espresso = root directory of QE): - compile pw.x - go to ~espresso/PP/, compile qexml.x (type "make qexml.x") - come back to this directory - run scf.in using pw.x to produce a .save dir (verify that pseudo_dir points to the directory containing pseudopotentials) - run qexml.x: : ~espresso/PP/qexml.x < example.in - convert to textual some of the *.dat files to double check that everything is consistent; in particular silicon.save/gvectors.dat silicon.save/K00002/gkvectors.dat silicon.save/K00002/evc.dat to do this run the iotk script ~espresso/bin/iotk convert file.dat file.xml - have a look at ~espresso/PP/qexml_example.f90 to see the use of qexml.f90 routines