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, < [email protected]> 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 >
