search

lucydot / effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
https://effmass.readthedocs.io/en/latest/
MIT License
70 stars 38 forks source link

Use of effmass with quantum espresso input #19

Open grayfaraday opened 4 years ago

grayfaraday commented 4 years ago

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 commented 4 years ago

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 commented 4 years ago

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 commented 3 years ago

@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 commented 3 years ago

@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 commented 2 years ago

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 commented 1 year ago

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.