in discussion Forum / Support Questions » convergence problem with magnetic systems

Dear Colleagues

I am using the DFT-1/2 ability of the exciting package for calculation of the electronic structure of CaS+impurity. I first relax the system with normal DFT calculations and then apply the DFT-1/2 technique to obtain accurate electronic structure of the system.

In non-magnetic cases, the calculations run very well and with no problem. But relaxation of the spin polarized systems is a very elaborate task for me and even in some cases I am not able to relax the system after playing with computational parameters. Even in the simple case of a free S atom, I could not perform a spin polarized scf calculations with the "Carbon" version of EXCITING and hence I used the "Boron" version and a high Gmax value to be able to converge the spin polarized calculations of a free S atom.

Increasing Gmax is not able to solve the convergence problem of my spin polarized calculations in the CaS+impurity system.

Your kind comment and helps are highly appreciated.