[Wien] Global Convergence of KS

2021-03-21 Thread Laurence Marks
I am 99.999% certain that the "better" the description (functional/U etc) of a given system is, the more rapidly it will converge (larger radius of convergence). Does anyone know of any literature on this beyond their experience, or is this just a "Marks Hypothesis"? -- Professor Laurence Marks

Re: [Wien] Error in 2nd iteration

2021-03-21 Thread shamik chakrabarti
Dear Prof. Blaha & all, I may have solved the problem by following the FAQ on the wien2k website. I have reduced the mixing parameter to 0.05 & have changed the scheme to PRATT. It has already run for 3 cycles without showing any error. As advised in FAQ I will change