I want o read the UPF files from Quantum Espresso in python to extract the projectors and partial waves. Is there a package for this already?
Also, where can I find a documentation describing the meaning of each XML entry within the pseudopotential files? For instance, it's clear that refers to the discrete radial coordinate. But I don't know what stands for.
XML has no predefined tags to use. Instead, you define your own tags designed specifically for your needs. Anyway, look at this introduction
https://developer.mozilla.org/en-US/docs/Web/XML/XML_introduction
Thanks Muhammad. I know XML and I know how to parse it. What I need to know is the meaning for the entries in the specific case of the quantum espresso pseudopotentials.
Gerson J Ferreira Quantum ESPRESSO now supports PAW (Projector-Augmented Wave) sets, Ultrasoft (US), and Norm-Conserving (NC) pseudopotentials (PPs) inseparable (Kleinman-Bylander) form. Quantum ESPRESSO handles a variety of earlier formats and employs a uniform PP format (UPF) for all sorts of PPs.
Look at this: https://mattermodeling.stackexchange.com/questions/1369/how-to-convert-unified-pseudopotential-format-upf-into-ultrasoft-pseudopotenti
Thanks for the answer Jun Inagaki
. In my case the plan was to write a python code that reads the QE data and calculates some stuff. But in retrospect, I agree... it is better to do it all in Fortran and use the QE modules to help.This week I have a couple of meetings with researches that are familiarized with the QE code and the PAW implementation. If I find something new, I'll post here.
At the moment, the best reference is this link written by Paolo Giannozzi: http://pseudopotentials.quantum-espresso.org/home/unified-pseudopotential-format
There's also this question/answer in the QE forum: https://lists.quantum-espresso.org/pipermail/users/2016-October/036508.html
My plan is to keep trying to do it in python. But let's see what I'll learn from the meetings I have this week.
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