[QE-users] help with turbo-davidson not converging

[balducci at units.it]

>
> Ok, maybe that's correct, I am not an expert in that. But I would try witho=
> ut the VdW correction and see if it is possible to converge the calculation=
> .

I have tried that, but no joy

>
>
> Concerning pseudopotentials, I suggest to use those recommended in the SSSP=
>  library:
>
> https://www.materialscloud.org/discover/sssp/table/efficiency
>
>
> You use 25/250 Ry for the cutoff, which is probably too low. If you use SSS=
> P then use the cutoffs recommended there.

thanks: I'll give those pseudopotentials a try and see if it improves things

> Also, I would try to perform a calculation with the Martyna-Tuckerman corre=
> ction (if I am not wrong you can use this correction if the supercell is tw=
> ice as large as the molecule).

I actually used that


I thank you very much again for your time

ciao
-gabriele


-- 
Gabriele Balducci - Dipartimento di Scienze Chimiche e Farmaceutiche - Via
L. Giorgieri 1 I-34127 TRIESTE tel: I-040-5583957 fax: I-040-5583903 e-mail:
balducci at units.it Please, if possible, don't send me MS Word or PowerPoint
attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html