Please, take a look in section *6.4.4 Input of structural information from
external* files of SIESTA manual (v4.1-b4).
[]'s,
Camps
On Thu, Jan 16, 2020 at 6:00 PM D. Bennett wrote:
> Dear siesta users,
>
> I have a very quick technical question: is it possible to use a .fdf
> file and specif
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 :
> Dear siesta users,
>
> I have a very quick technical question: is it pos
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
