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