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
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The University of St Andrews is a charity registered in Scotland:
No SC013532
