Use of effmass with quantum espresso input

[grayfaraday]

Is there a known pathway to use effmass with quantum espresso data? If not, is there any potential for this functionality in the future?

[lucydot]

Hello, there is not at the moment - it only reads in vasp output. The vasp output is parsed in the Data class of the inputs module, so extending for quantum espresso (QE) should be relatively straight forward - an equivalent class for QE could be written. I'm on maternity leave this year and unable to do this myself, but would be very happy to accept a pull request if someone else wanted to do this.

On a related note, a colleague wrote code for using effmass with AIMS - @MatthiasGolomb did you find that writing an alternative class for parsing AIMS was enough to make effmass play nicely with another DFT code?

Lucy

[MatthiasGolomb]

Writing a parser for QE should be doable, and so far it works very well for AIMS. Given that QE is even more similar to VASP than AIMS is, it should work great!

[lucydot]

@grayfaraday, this is just to flag up that I am working on this request over at Issue #24 where I am writing an interface with the ASE bandstructure object. This object can be initialised with quantum espresso output.

I won't close this issue as I'll write a QE specific wrapper script so those that are not familiar with ASE do not need to use it as an intermediate step (hiding from the user that ASE is being used in the background). This is a quick job, the bulk of work will be done at issue #24.

[lucydot]

@grayfaraday would it be possible to provide me with example bandstructure input/output files from Quantum Espresso? I don't use this software myself.

[haseeb0111]

Dear Dr. Lucy, are you still working on the extension of the effmass to the QE? Please let me know if you need QE input/output files.

Regards,
Haseeb

[lucydot]

Hi @haseeb0111, yes if you could send me some QE output files for bandstructure calculations that would be great. It would be good if could cover most calculation types - for example, if the output is different for calculations with and without spin-orbit coupling it would be useful to have an example for each.