Hi, Fei It's not necessary to generate psp of Ca2+. A good psp should have the feature of transferability, that means it can “adapt to" any chemical environment, e.g., surface, oxide, etc).
best regards, Bing 2012/11/22 毛飞 <[email protected]> > Hi, all**** > > ** ** > > I want to generate a pseudopotential of ionic configuration of Calcium (Ca > 2+). I have not done this before, and fail to test with Siesta. So any > comment or suggestion is appreciated. I attach the inp file for ATOM codes. > **** > > ** ** > > Regards**** > > ** ** > > Fei Mao**** > > ** ** > > Beijing Normal University, China**** > > > >
