[Pw_forum] problem regrading convergence

[Lorenzo Paulatto]

On Sun, 15 Apr 2012 11:50:18 +0200, bramha pandey  
<pandey.bramha at gmail.com> wrote:
> LiInTe2

If this crystal is metallic, at least in DFT and at the specific unit cell  
volume you are using, it will probably not converge without a smearing.

> mixing_beta = 0.8

If you have problems with convergence you should *reduce* not increase  
this parameter (take something like 0.3)

>  diagonalization = 'cg',

this controls the diagonalization performed at each scf step, not the scf  
step iteself, use the default algorithm instead wich is faster.

bests


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Lorenzo Paulatto IdR CNRS @ IMPMC/UPMC - Paris 6
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