The calculation for an isolated atom with a code which uses periodic
boundary conditions (like WIEN2k) is not trivial. This is what I have done
recently for most atoms of the periodic table (excluding f-systems), and
for some of the transition-metal atoms this was extremely difficult to
achieve
Dear Prof. Marks and F. Tran
Thank you so much for your helpful suggestions. I was already doing the
spin polarization calculations. I have got the convergence by using
mixing factor 0.1, starting calculation with PRATT and then switched to
MSR1 after 7 cycles, and the command runsp_lapw -cc
2 matches
Mail list logo
