Hi, Yes, it first reads the atomic species and atomic information from the fdf file. Then it proceeds to read the XV file and reads the coordinates and lattice vectors.
Den tor. 16. jan. 2020 kl. 22.02 skrev D. Bennett <[email protected]>: > 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 > > -- > SIESTA is supported by the Spanish Research Agency (AEI) and by the > European H2020 MaX Centre of Excellence (http://www.max-centre.eu/) > -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
