[Wien] Iterative diagonalization in SCF cycles

[Oleg Rubel]

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.
> 
> 
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