[Pw_forum] scf_must_converge

[Lorenzo Paulatto]

On 2 November 2012 13:26, Sonu Kumar <1009ukumar at gmail.com> wrote:

>
> To add further....
> You are using only ecutwfc with default ecutrho=4*ecutwfc,
> Set ecutrho somewhere between 8 -10 times of ecutwfc.
>


This is not always necessary with PAW datasets. Of course, every dataset
must be tested separately and its convergence thresholds determined w.r.t.
the desired accuracy.

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
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