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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal>A few weeks ago I posted a request for information on the pw.x, ph.x and q2r.x input files used to create the Al444.fc file employed in the relevant PlotPhon example. I did receive some feedback on “how to use” PlotPhon, but that was not what I was after. In addition, I am particularly interested in the protocol used to create the various templates in the its (PlotPhon) Include directory. For example, the opening comments to the Fortran source file, K_for_bands.f90, in the PlotPhon package, contains the statement, in effect, that “the basis vectors for the reciprocal lattice are taken from scf.out.” It seems clear this was not the case for Al444…at least not that I could discern from other QE examples addressing Al…e.g., Example07. Moreover, the text file for “Al444 fcc Include” seems not to follow the usual Bouchardt-Smoluchosky-Wigner (sorry for the spelling…I’ve been out of graduate school a long time) notation and respective high symmetry k-vector lengths for the fcc lattice…at least as set out in the Setyawan-Curtarolo review (ComMatSci 49 (2010) 299-312). And I was unable to reproduce the contents of “ph.grid” using the k-path tool of XCrySDen applied to fcc Al. Is there today a generally agreed-upon standard formulation for space groups, especially for those symmetries less than cubic, hexagonal, tetragonal, and orthorhombic? Say on the Bilbao website, or those for DFT resources other than QE (VASP, Crystal, CASTEP…)? And conversion tools to switch back and forth between POSCAR, CIF, “pw.x input,” and whatever?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Sorry for the above polemic and my likely ignorance in overlooking possibly important resources.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><b><i><span style='font-size:13.5pt;font-family:"Comic Sans MS";color:#1F497D'>Paul Michael Grant, PhD</span></i></b><b><i><span style='font-size:13.5pt;font-family:"Comic Sans MS";color:#1F497D'><o:p></o:p></span></i></b></p><p class=MsoNormal><b><i><span style='font-family:"Comic Sans MS";color:#1F497D'>Physicist and Science Writer<o:p></o:p></span></i></b></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Senior Life Fellow, American Physical Society<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Fellow, Institute of Physics, United Kingdom<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Staff Associate, Jet Propulsion Laboratory, NASA (2011)</span></b><span style='color:#1F497D'><o:p></o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Visiting Scholar, Applied Physics, Stanford (2005-2008)</span></b><span style='color:#1F497D'><o:p></o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>EPRI Science Fellow (Retired)</span></b><span style='color:#1F497D'><o:p></o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>IBM Research Staff Member Emeritus</span></b><span style='color:#1F497D'><o:p></o:p></span></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'>Principal, W2AGZ Technologies<o:p></o:p></span></b></p><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'><a href="mailto:w2agz@w2agz.com"><span style='color:black'>w2agz@w2agz.com</span></a></span></b><span style='color:#1F497D'><o:p></o:p></span></p><p class=MsoNormal><span style='font-size:10.0pt;font-family:"Arial","sans-serif";color:#1F497D'><a href="http://www.w2agz.com/"><b><span style='color:black'>http://www.w2agz.com</span></b></a></span><span style='color:#1F497D'><o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'> <o:p></o:p></span></p><p class=MsoNormal><span style='color:#1F497D'> <o:p></o:p></span></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>