I would suggest you ask your supervisor/professor (I suspect you have one?).
2015-06-10 16:24 GMT+02:00 Ludwig, Stephan < [email protected]>: > Hello everybody, > > > I'm an absolute beginner in DFT calculations (I'm a Master student) and > now I have to cope with a material containing Arsenid. > > The pseudopotential of As in the database has a semicore state so I have > to implement the PAO-basis block in the fdf-file. > > > I have no idea how to choose the parameters of this block to obtain > reasonable results. > > I was able to start siesta by using a PAO-basis block which was originally > designed for iron: > > > %block PAO.Basis # Define Basis set > As 1 # Species label, number of > l-shells > n=3 2 2 # n, l, Nzeta > 6.000 0.000 > 1.000 1.000 > %endblock PAO.Basis > > > > > Can anybody please deliver a suitable PAO-basis and a pseudopotential for > As. > > Or can anybody help me to find a suitable PAO-basis for the > pseudopotential I use. You can find it in the attachment > > It would be a great help and I would learn a lot through it > > > Thanks and regards > > > Stephan Ludwig > > > > -- Kind regards Nick
