[Pw_forum] TDDFT

[Iurii Timrov]

Dear Fataneh Bostan Afroz,

On 2015-10-25 10:09, fataneh bostan afroz wrote:
> Dear QE users,
> 
> I want to calculate optical properties of ZnO super cell  using TDDFT
> by quantum espresso.
> 
> Can I use TDDFT for periodic system?
> Can I use TDDFT for k_points automatic or I must  use  only gamma
> kpoint?
> 

In the current implementation of TDDFPT in Quantum ESPRESSO, one can use 
supercells and gamma point sampling of the Brillouin zone to calculate 
optical properties.

Also there is an implementation of the general k points sampling 
algorithm, but it has not been benchmarked and tested. So you may use it 
at your own risk, there is no warranty. In order to use this option, you 
have to comment one line in TDDFPT/src/lr_readin.f90 :

IF (.NOT. gamma_only ) CALL errore(' iosys', 'k-point algorithm is not 
tested yet',1)

> Thank you
> 

Please sign your posts in the future!

Iurii Timrov
Postdoctoral Researcher
SISSA - International School for Advanced Studies
Condensed Matter Sector
Trieste, Italy


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