[Pw_forum] Two limitations of TDDFPT?

[Gabriele Sclauzero]

Il giorno 28/mar/2011, alle ore 17.07, jiayudai ha scritto:

> > Dear developers,
> >
> > When i tested the new package of TDDFPT, i found we can not do the calculations with two cases: with more than k-points (not Gamma only), and with electronic smearing method. Is it ture ?
> >
> yes
> > And if these two limitations can be overcome in the new release of the QE package of 4.3?
> >
> no, I am afraid ...
> 
> SB
> 
> 
> 
> So so so so disappointed. If these two limitations existed, we can not do a lot of caculations.

If keen and willing developers didn't exist, probably you could not do ANY calculation with QE... but they exist, so you should be much happier for that!

Cheers


GS



§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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