[Pw_forum] K-points implemented in TDDFPT?

[Stefano Baroni]

On Jun 5, 2012, at 4:50 PM, Huang, Jingsong wrote:

> Dear all,
>  
> Didn’t see a forum for TDDFPT so I can only ask my question here at PWSCF forum.
>  
> A couple of threads in April 2011 mentioned that TDDFPT worked only for Gamma point. That’s the case with earlier version of Quantum Espresso. Just wondering if the k-points algorithm has been implemented in the TDDFPT that is interfaced with the latest Quantum Espresso 5.0?

NO

> The lr_readin.f90 shows a comment that “K-points implemented but still unsupported (use at your own risk!)”. However, if k-point is used, the calculation stops right away with an iosys error message: k-point algorithm is not tested yet.

see above

> I would like to calculate UV-vis for an extended system. Any suggestions? Thanks a lot.

1) go into the code and implement k-point sampling
2) wait for a future release 
3) use a different code (I think YAMBO should have some tddft capabilities, in addition to many more sophisticated options based on MBPT)

In all cases, beware of the well known limitations of current TDDFT for extnded systems, when using (semi-) local functionals

S.

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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