Thank you Nick, (and also Alberto) I have managed to install siesta-4.0 according to Alberto's instructions. But now I am finding error while trying to run a job. I am using the same .fdf and .psf file to run a structure relaxation job using the siesta-4.0 executable, as I had used in siesta-3.2-pl-5, but this time it is showing me 'presence of ghost state' error. And the code stops. How can the same set of input and pp files show different results for two different versions of the same executable file? Has anyone else also faced this issue? Where lies the problem, can anybody please help me?
Thanking all, Sunetra.
