Input from DFT

asked by Karel Carva (2022/05/26 11:38)

Dear developers, Is there an example Quanty script for reading Hamiltonian from DFT codes like WIEN2k, or generally from Wannier representation? It seems that the relevant page on Quanty web about this is empty (https://www.quanty.org/dft/wien2k/start)

Best Regards, Karel

Answers

, 2022/06/16 00:42

Hello Karel,

If there is documentation for the WIEN2k interface with Quanty I am not aware of it.

However, there are some examples for interfacing with FPLO hosted on this website https://www.quanty.org/workshop/heidelberg/october_2019/programme, which come from the 2019 workshop.

Additionally there is some lesser known documentation for the RSPt interface with Quanty which is hosted by Johan Schott at https://github.com/JohanSchott/rspt2spectra.

Be warned, RSPt is free but has a steep learning curve, while FPLO is proprietary.

Best of luck!

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