You could use sisl (https://github.com/zerothi/sisl) which can convert several file formats to other file formats.
It your case you could run: sgeom input.xyz output.fdf Which does what you need. On Sat, 7 Sep 2019, 22:01 RAHUL SURESH, <drrahulsur...@gmail.com> wrote: > Hi Herbert > > I need the input in fdf format. > > I have my input coordinates as PDB and xyz. In case of siesta, as the > coordinates must be terminated with atomic species number and my system is > having 700 atoms ( C N H ) it is too difficult to terminate them manually. > Any way I have to do it if there is no option left. So I wanna know if it > is possible to determine siesta accessible coordinates format. > > Thank you > > On Sat, 7 Sep, 2019, 1:38 AM Herbert Fruchtl, < > herbert.fruc...@st-andrews.ac.uk> wrote: > >> Hi Rahul, >> >> In what format do you have the coordinates? I have a program that >> translates >> between various periodic formats (fdf, VASP, CASTEP, Quantum Espresso) >> that I >> could send you. Some viewers (I use gdis) can save structures as fdf. And >> then >> there's ASE, which can read and write in a plethora of formats (but you >> need to >> now a bit of Python). >> >> Cheers, >> >> Herbert >> >> On 05/09/2019 07:54, RAHUL SURESH wrote: >> > Hi >> > >> > On a basic question- I am computing large-scale density functional >> theory (DFT) >> > calculations. The system has 700 atoms approx. Is there any particular >> software >> > to generate coordinates for siesta input to be included in %block >> > atomiccoordinatesandatomicspecies? >> > >> > Or in case if I am reading the input from a file, say >> "coordinate.data", should >> > the coordinates be terminated with atomic species number? >> > >> > Thank you >> > -- >> > /Regards,/ >> > /Rahul**/ >> >> -- >> Herbert Fruchtl >> Senior Scientific Computing Officer >> School of Chemistry, School of Mathematics and Statistics >> University of St Andrews >> -- >> The University of St Andrews is a charity registered in Scotland: >> No SC013532 >> >
