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Gallery

Band-structure

WS2 layer on top of MoS2 layer

../_images/mos2ws2.png

Electron localization function (ELF)

Water molecule (ELF=0.8):

gpaw.elf, h2o-elf.py.

Wave-function isosurfaces for water

HOMO-3, HOMO-2, HOMO-1 and HOMO:

../_images/homo-3.png

../_images/homo-2.png

../_images/homo-1.png

../_images/homo-0.png

LUMO and LUMO+1:

../_images/lumo%2B0.png

../_images/lumo%2B1.png