[Pw_forum] problem with convergence during SCF-procedure

[Paolo Giannozzi]

Alexej Mazheika wrote:

> Yes, really. I use the version 4.0.1, there are such options in this 
> version.

well, no. More exactly, there are, but they are fake. Try

   diagonalization='whatever funny algorithm you can think of'

and the code will work. Of course it will not use whatever funny
algorithm you inserted there, but will use the default, i.e.
Davidson diagonalization (with parallel subspace diagonalization).
Only the following keywords do something different from the default:
'cg', 'cg-serial', 'cg+serial', 'david-serial', 'david+serial'.
The documentation is rather unclear on this point.
Anyway: you used Davidson, and that's fine.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy