[Wannier] Cubefile shift

Jiri Houska jhouska at kfy.zcu.cz
Fri Dec 18 09:48:24 CET 2009


Dear all,
when printing cubefiles using wannier90 and

wannier_plot=.true.
wannier_plot_supercell = 2 or 3 (did not matter)
wannier_plot_format = cube

, after visualization (VMD) I realized that atomic positions and the  
orbital positions are obviously shifted (of non-integer times cell  
size). The shift appears to be different for different MLWFs. Please  
is is avoidable and/or is there a known reason for that?

Thanks!
Jiri Houska
University of West Bohemia




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