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

[balducci at units.it]

hi

thank you very much for the quick reply

> That's the main problem! You should start exactly from this point. You need=
>  to understand every step you do, otherwise what is the point?
>
>
> I would recommend to go through the tutorial about TDDFPT:
>
> http://indico.ictp.it/event/7921/session/325/contribution/1280/material/0/0=
> .pdf
>
>
> What is your input for PW calculation? In the links that you provided there=
>  is no one pointing to the PW input. But from the PW output it seems that y=

sorry about that: by mistake I copied twice the same file. Now the
correct scf input is in place:

http://www.dsch.univ.trieste.it/~balducci/tmp/turbo-davidson-problem/scf.in.txt

> ou are using the VdW correction - do you really need it? For an isolated mo=
> lecule there is no need in the VdW correction. So maybe it would be useful =

well, I reasoned that the VdW correction  might better account for
possible long range inter ligand non-bonding interactions (ie between the P
containing cages and the flat 2 rings ligand (bipyridine))

thanks again
cheers
-g

-- 
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
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