Actually, I tried with an sp3 projection for 8 atoms phosphorene unit cell (8x4=32 wannier functions and 32 or more number of bands) but after running the exec pw2wannier90.x, *file.eig *giving the 24 number of bands which are less than the WFs which creating the problem for post-processing wannierisation run.
*Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025* On Wed, Oct 3, 2018 at 4:50 PM Ubaid Mohd <[email protected]> wrote: > Dear user, > I am trying to calculate the transport properties using the wannier90 > code with quantum espresso. My system is phosphorene and I am doing > different dopings, molecule adsorption, and heterostructure devises with > phosphorene. > I want to know how to choose atomic projections for supercells namely, > pristine, doped, with a molecule and with another 2d sheet like graphene? > How to set the number of bands in .win file? > Thanks in advance > Regards > > *Mohammad Ubaid* > *PhD Research Scholar* > *Department of Physics* > *Jamia Millia Islamia University* > *New Delhi - 110025* >
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