Dear siesta users,
I have a very quick technical question: is it possible to use a .fdf
file and specify the lattice and atomic coordinates only from a .XV
file? When I run with MD.UseSaveXV true and without LatticeVectors and
AtomicCoordinatesAndAtomicSpecies blocks, siesta complains that I
haven't specified atomic coordinates. I guess it reads them from the
.fdf file first and then overwrites from the .XV file?
Thanks,
Danny Bennett
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SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
