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Z2PackDev / Z2Pack

A tool for calculating topological invariants.
https://z2pack.greschd.ch
GNU General Public License v3.0
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Number of overlap matrices does not match. #235

Open tasnim2487 opened 1 month ago

tasnim2487 commented 1 month ago

Hello,

I tried to run the package with VASP. When I ran the code, the following error occurs. How to fix this. I ran self consistent calculation and included wannier tags in INCAR and then re-ran the nonself consistent run. How to fix this?

Screenshot from 2024-08-08 12-23-02

greschd commented 1 month ago

Which version of VASP and Wannier90 are you using here? And is this the provided VASP example, or another input?

On a recent version of VASP and Wannier90, the provided example should work, but the skip_B1_tests = .true. flag needs to be added to the .win file (as per https://github.com/Z2PackDev/Z2Pack/issues/119).

In any case, I think a missing skip_B1_tests would produce a different error.

tasnim2487 commented 1 month ago

I use VASP 6.1 and VASP 6.4. Itried both the data provided here and some other ones. Each time this error occurs. The number of overlap matrices found is X, but should be 7. X changes but 7 is fixed.

greschd commented 1 month ago

What's the version of Wannier90 used?

The search_shells parameter (together with the k-points line) in the Wannier90 input file should control how many overlap matrices are computed.

tasnim2487 commented 1 month ago

Hello,

Sorry for the late reply. I am using wannier 3.1.0. I used the two tags you mentioned still the prolem remains the same.

But isn't .mmn file is created when vasp completes a calculation? Can .win modify .mmn file? Or is there a way I can mody the number of overlap matrices by setting any tag in INCAR?

please note that I am a beginner in wannier90.