Again, you can check it by enforcing a full diagonalization after the case converged with -it. In my experience, the iterative diagonalization was always accurate.
Oleg >>> On 3/24/2010 at 3:33 PM, in message <20100324213325.819170kmzv9uzy0w at mail.physics.auth.gr>, <msoumeli at physics.auth.gr> wrote: > At first I tried full diagonalization and it failed. After changing > the convergence criteria it still crashed, so I tried iterative > diagonalization. The command I used was run_lapw -it, which is > iterative diagonalization after the first cycle. My system reached > convergence with this command and my concern is if this command is as > accurate as full diagonalization. > > In another case I am studying the file .scf1 containes an atom with > E(top)=-200. When this value appears the scf crashes. Which parameter > affects E(top)? How can I have an easier convergence? And what can > someone do if an scf fails? > > Thank you. > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien