There are a number of approaches you can take. 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.
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. Either approach may involve a great deal of work on your part, though I suspect reusing the PWSCF code will produce the quickest results. Robert Hembree From: [email protected] [mailto:[email protected]] On Behalf Of Samin, Adib J. Sent: Wednesday, October 15, 2014 1:43 PM To: PWSCF Forum Subject: [Pw_forum] Wave functions for Post Processing Dear Quantum Espresso Users, 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. Any recommendations or feedback would be greatly appreciated. Thanks, Adib Samin ++++++++++++++++++++++++++++++ Adib Samin, PhD Postdoctoral Researcher The Department of Aerospace and Mechanical Engineering The Ohio State University
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