[QE-users] One bug of pw2wannier90 in parallel execution

[Samuel Poncé]

Dear Minkyu Park,

Thanks for your suggestion.

I was indeed able to reproduce the issue (example11 of wannier90):
1) Reference
mpirun -np 8 pw2wannier90.x -in silicon.pw2wan
mpirun -np 8 ../../wannier90.x  silicon.win
Omega I  =    *20.717087947*

2) fourier para
mpirun -np 8 pw2wannier90.x -nt 2 -in silicon.pw2wan
mpirun -np 8 ../../wannier90.x  silicon.win
Omega I    =    *20.717087947*

3) band para
mpirun -np 8 pw2wannier90.x -nb 2 -in silicon.pw2wan
mpirun -np 8 ../../wannier90.x  silicon.win
Omega I    = * -425.574563848*

I therefore added an error message as you suggested and made a merge
request to the GitLab of Quantum Espresso:

https://gitlab.com/QEF/q-e/-/merge_requests/820

Best wishes,
Samuel

-- 

------------------------------------------------------------------------------------------------
    Dr. Samuel Poncé
    Laboratory of theory and simulation of materials
    Ecole polytechnique fédérale de Lausanne
    Switzerland

    Phone:  +41 21 693 50 10
    email: samuel.ponce at epfl.ch
    web: https://people.epfl.ch/samuel.ponce/?lang=en
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