On Fri, 2012-04-27 at 09:20 +0800, Cao TF wrote: > The problem is that when I let hydrogen atoms adsorb on the N atoms, > the calculation is hard to converge.
you should start with a smaller, more manageable calculation, experiment a bit with parameters. It is hard to say anything for a relatively large system without investing a sizable amount of time and computer resources. > nosym = .TRUE. , you shouldn't use this unless you have a good reason > degauss = 0.005 , it looks small to me > nspin = 2 , you have 2 H atoms, so the system might be unpolarized. Try no spin first > starting_magnetization(1) = 0.5 , in any event, start with magnetization on H atoms, not on N or B > diagonalization = 'cg' , you shouldn't use this unless you have a good reason P, -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
