Dear all users, Although this might be already known, I want to report my observation in case someone has the same problem but cannot find any hint.
I found that if nband (or nb) option is used in pw2wannier90 step, wannier90 incorrectly gives negative values for Omega_I which is positive quantity by definition. The values also depend on how many cores I used. I used following command after scf and nscf calculations (you can try to reproduce simply using e.g. example11 of wannier90) mpirun -n 36 ~/wannier90-3.1.0/wannier90.x -pp wannier mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nb 3 -nt 3 -in pw2wan.in > pw2wan.out mpirun -n 36 ~/wannier90-3.1.0/wannier90.x wannier Someone already reported this negative Omega_I problem long time ago in a different context: https://lists.quantum-espresso.org/pipermail/wannier/2008-September/000196.html If I change second one (pw2wannier90.x) to this mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nt 3 -in pw2wan.in > pw2wan.out Omega_I has positive value and does not depend on how many cores I used. Actually nt option does not change the computation time much. I guess it is good to add an error or warning message like the error message when nk option is used: Error in routine pw2wannier90 (9): pools not implemented Best regards, ============================================ Minkyu Park Research Institute of Basic Sciences, University of Ulsan, Republic of Korea ============================================
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