Hi Nick,
kind reply. I'm working at an Institut for experimental physics. My Prof is not an expert for simulation methods. My direct supervisor is meanwhile not working for the institute anymore and by the way nobody around me has ever worked with a DFT-programm using atomic like orbitals, there just some semi-experts for pw-codes. That's why I try to ask the real experts in this Forum to help me Best Regards Stephan -----Original message----- From: Nick Papior Andersen <[email protected]> Sent: Wednesday 10th June 2015 16:36 To: [email protected] Subject: Re: [SIESTA-L] PAO-basis block for As 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] <mailto:[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
