[Pw_forum] Wave functions for Post Processing

[Robert Hembree]

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: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] 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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