[Pw_forum] Two limitations of TDDFPT?

[jiayudai]

> 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.

However, i found the more k-points calculations in your Tutorial file at some conference, where the 1*1*1 k-point is used. So, i think there should be no difficult to add this part in the code.

Grazie.

Jiayu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110328/e368d41c/attachment.html>