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Take cif for simple crystal from https://github.com/cryos/avogadro/tree/master/crystals

Use GPAW muon to plot maxima of electron potential energy according to GPAW Muon site tutorial

Use VESTA to show by isosurfaces (two, one just below minimum, the second, more transparent, ca 1 eV below.

fcc metals (Cu, Al, Fe, ...) run in few minutes on lap34 and show octahedral site as minimum and tetrahedral side as secondary minimum.

Fe3O4 takes much too long

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Page last modified on February 24, 2017, at 03:30 PM