Error when using Interface to Wannier90 by ABACUS

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

GNU Lesser General Public License v3.0

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Error when using Interface to Wannier90 by ABACUS #279

Closed ProPLr00 closed 10 months ago

ProPLr00 commented 1 year ago

Details

Hi developers, I am a beginner at DFT calculations and trying to use ABACUS to run the wannier90 program. I had succeeded in running the examples in the InterfaceWannier90 folder, but when I am trying with my own sample, it keeps coming out with the **"Error reallattice in *.nnkp file"**. May I check with you about this?

Thanks for your help in advance!

wannier90_input.txt wannier90_nnkp.txt STRU.txt KPT2.txt KPT1.txt INPUT2.txt INPUT1.txt

mohanchen commented 10 months ago

Thanks! We suggest the issues be raised in another repository, https://github.com/deepmodeling/abacus-develop/issues