[Wien] pseudo convergence

2014-01-23 Thread Lawal Mohammed
Dear Developers and Users, Please, how can I know that the mBJ cycle stops at fake convergence? Any response is appreciated. With regards Mohammed Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] pseudo convergence

2014-01-23 Thread tran
If you used the PRATT method with a very small mixing factor, then the convergence maybe fake. To be sure it's not the case, restart (after save_lapw) the calculation with the usual (default) case.inm file. F. Tran On Thu, 23 Jan 2014, Lawal Mohammed wrote: Dear Developers and Users, Please,