Sai Mu

Dear Elio, Can you be more specific how did you change to input to get rid of the "freezing" problem? Regards, Sai

Dear ELK developers and/or users, 1) I want to evaluate the el-phonon coupling at some energy level other than the Fermi level. Is it possible to shift the Fermi level rigidly? 2) In addition, I am trying to print the full el-phonon coupling matrix g(q,nu,k,i,j). Is it enough if I just add a write statement on line 76 in genephmat.f90 to print the ephmat(ist,jst,1) 3) Also, I don’t understand what does the comment on line 75 mean ” convert to phonon coordinates”? And what does the following subroutine...

Dear ELK users, I have some general question regarding the calculation of electron-phonon interaction in the presence of LDA+U and spin-orbital coupling. It looks to me that ELK could do that from earlier post: https://sourceforge.net/p/elk/discussion/897820/thread/e44cb16c/?limit=50 It looks to me the speed of light is rescaled by 100 times priors to computing the derivative of eigenvector and eigenvalues, which corresponding to nonrelativistic case. So I am confused that whether the electon-phonon...

Dear Kay, I have tested the l-dependence MAE of my system using the parameters as...

Dear Kay, I have tested the l-dependence MAE of my system using the parameters as...

Dear Kay, Thanks for your response! I’ll post my test according to your suggestions....

Dear Elk users, Using the latest elk version (V3.1.12), I run some tests on the l_cutoff...