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</o:shapelayout></xml><![endif]--></head><body bgcolor=white lang=EN-US link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>There are a number of approaches you can take. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Firstly, if you read the source code, specifically the code for pw_export.x, you can give yourself a pretty decent idea of how the wavefunctions are stored and accessed by pw.x. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Secondly, if you use pw_export.x then you can export the wavefunction files into a single xml file. From there you can further decide what to do with it. Personally I then usually parse this xml file using python and export it yet again to a flat text file which I can read with some custom software that I wrote. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Either approach may involve a great deal of work on your part, though I suspect reusing the PWSCF code will produce the quickest results. <o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Robert Hembree<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'>From:</span></b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <b>On Behalf Of </b>Samin, Adib J.<br><b>Sent:</b> Wednesday, October 15, 2014 1:43 PM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> [Pw_forum] Wave functions for Post Processing<o:p></o:p></span></p></div></div><p class=MsoNormal><o:p> </o:p></p><p><span style='font-family:"Calibri","sans-serif";color:black'>Dear Quantum Espresso Users,<o:p></o:p></span></p><p><span style='font-family:"Calibri","sans-serif";color:black'><o:p> </o:p></span></p><p><span style='font-family:"Calibri","sans-serif";color:black'>I am interested in calculating certain electronic properties of materials after a DFT calculation. To do that, I need to be able to access the electronic wavefunctions and perform the post-processing in a different environment. However, it seems to me that the wavefunctions are not being saved in readable format and I was wondering if there was a way for me to save the wavefunctions as text files or".dat" files that can be read and processed by other software.<o:p></o:p></span></p><p><span style='font-family:"Calibri","sans-serif";color:black'><o:p> </o:p></span></p><p><span style='font-family:"Calibri","sans-serif";color:black'>Any recommendations or feedback would be greatly appreciated.<o:p></o:p></span></p><p><span style='font-family:"Calibri","sans-serif";color:black'><o:p> </o:p></span></p><div id=Signature><div name=divtagdefaultwrapper><div><div><div><div><div><div><p><span style='font-family:"Calibri","sans-serif";color:black'>Thanks,<o:p></o:p></span></p><p><span style='font-family:"Calibri","sans-serif";color:black'>Adib Samin<o:p></o:p></span></p><p><span style='font-family:"Calibri","sans-serif";color:black'><o:p> </o:p></span></p><p><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>++++++++++++++++++++++++++++++<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>Adib Samin, PhD<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>Postdoctoral Researcher<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>The Department of Aerospace and Mechanical Engineering<o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'>The Ohio State University <o:p></o:p></span></p><p><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif";color:black'> <o:p></o:p></span></p></div></div></div></div></div></div></div></div></div></body></html>