Vladimir Nazarov

Hello, I need help in understanding the naming of the files generated by task 320 in the case of the finite wave-vector q. By default, the names of these files have a suffix _11. What does this mean? A simple answer could be that they contain response functions relating the total field along the lattice vector 1 to the external field along the same axis. However, since here TDDFT (not TDCDFT) is employed, all electric fields (external, induced, total) are gradients of the corresponding scalar potentials....

Hi Kay, thank you for the valuable information. For task 320, I've taken a different way: read w_p from PLASMA.OUT generated by task 121, then add w_p^2/(4 pi w^2 ) to chi_0(1,1,:) (before applying f_xc). It works. Best wishes, Vladimir.

Hello, it seems that for LR TDDFT (task 320) the inclusion of the intraband transitions is not implemented. This makes it impossible to use this task for metals. Is this so, indeed? Thank you. Vladimir.

Hello, in version 8.7.10, I've tried to compute the band structure of silicon using the MGGA REVSCAN functional xctype 100 581 582 It works and produces results. How is the calculation of the xc potential implemented in Elk for this type of functionals? Thank you. Vladimir.

Hi Kay, Thanks! I'll try this out and be back to you. Best regards, Vladimir.

Sorry, elk.in was this one.

Hi Kay, I'm attaching a plot of HF bands of graphene. It's noisy, do you think it's possible to improve? Thanks! Vladimir.

Hi Kay, Thanks. I'll try this out and will be back. Vladimir.