[Pw_forum] pw.x diagonalization (DSYGV*) failed

[Lorenzo Paulatto]

On Fri, 12 Mar 2010 10:50:43 +0100, Carlo Nervi <carlo.nervi at unito.it>  
wrote:
> However, a simple scf calculation on my system (52 atoms in the cell)
> cannot reach self-consistency: the energy continue to oscillate even
> after 200 scf cycles... (I tried with a couple of ecutoff, i.e. 40).

In the latest CVS there is a fix (by ADC) that can improve convergency of  
PAW calculations. Yet there may be many other sources of poor convergence,  
like degenerate ground state or poor choice of smearing or bad geometry.

cheers

-- 
Lorenzo Paulatto

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