[QE-users] Scattering states with PWcond

[isaac17]

Dear QE users and developers:


I'm new to Quantum Espresso and currently focusing on the use of PWcond. I learned from the tutorial that set lorb3d to true will write scattering states to files wfc_*. Now I have calculated scattering states for a two-probe system with k-points mesh kx=ky=100, and I got files like wfc_lr_k***e1n1, wfc_lr_k***e1n2 and wfc_rl_k***e1n1, wfc_rl_k***e1n2 (***=1,2,...,999). The contents of these files look like volumetric data of scattering states in real space, but I wonder what exactly do these filenames mean? if *** is the number of k-points, shouldn't there be 10000 wfc_* files for 100*100 k-points mesh instead of only 999 files? moreover, if I want to find the scattering state for a specific k-point, how do I know which wfc_* file it is? I find the tutorial lacks explanations for these problems so I need some help from the community, thanks.


H. F. Li

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