Number of overlap matrices does not match.

[tasnim2487]

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?

[greschd]

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 #119).

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

[tasnim2487]

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]

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]

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.

[TheGreatDeadOne]

Same issue here.

• VASP 6.4.3
• Wannier90 3.1.0
• Python 3.11.9

Inputs: https://drive.google.com/drive/folders/1sMfyfV9hKmaRsNyw_KEqWNBYHICzS-J7?usp=sharing