Nikhil joshi

As with vecql other than 000, there is no EPSM_TDDDT_11.OUT file, does it mean local field effect(gmaxrf=3) included in EPSILON_TDDFT_11.OUT?

Thank-you ma'am for valuable and encouraging reply. As I observed in formulation on macroscopic part of epsilon from books and papers, this part appears when lim q tends to zero so this may be the reason EPSM_TDDFT_11.OUT not produced for values other than vecql_000.

I have some query regarding file structure obtained after LR-TDDFT calculation. As it gives two files first is - EPSILON _TDDFT_11.OUT and second one is EPSM_TDDFT_11.OUT. I cleared the doubt from elk discussion forum about the second file that it contains local field effect but my doubts are as follows: 1. Is the data in first file EPSILON_TDDFT_11.OUT is without local field effect or with local field effect if parameter gmaxrf is non zero? - What I observed is if I set parameter gmaxrf=0, then...

Dear Sir J.K. Dewhurst, I want to know that, is it possible to use GGA as xctype with ALDA in TDDFT. Because in examples only xctype 3 is used with ALDA. Please clear my small doubt. Thanks Nikhil.

Dear Sir J.K. Dewhurst, i am doing TDDFT-ALDA calculation on binary compound ZnSe and consistently getting energy shift of 0.75 eV in peak positions when compare with the experiment, is it due to any experimental setup/condition or due to parameters choosen in calculations. I am attaching here my elk.in file which I used to get results.

Thank you Sir for your valuable response.

Thanks Zhiwei Li for your response.

Dear Zhiwei Li, I am thankful to you for your valuable Guidance. One more thing I want to know is, as I followed your instructions and manual also, and generated supercell. Now if I perform task 0,10,20 for any two, three or four binary compounds and what I obtain is all corresponding files but to go for ternary or quaternary from these different binaries and want to calculate same properties what should I have to do. if you give me idea about this by giving your precious time, it will help me. Thanks...