ylguo

Dear all, I am trying to do the ground-state calculation of the ferromagnetic half-metal system - Mn3(C6O6)2. The muffin-tin radiuses shrink to small sizes, ~1.2-1.3, for C and O species. So I deleted the LO orbitals of C and O. I tried to increase nempty and gmaxvr, as well as reduce the mixing parameters. I also tried to use smaller lradstp = 2. But it's hard to get convergent for the magnetic moment and total energy. I'm not sure if I didn't get an optimal combination or there might be some other...

Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, is it possible to tune the SOC constant for different species of atoms? Moreover, could we extract the orbital angular momentum from the laser-induced tddft calculations for magnetic systems? Thanks a lot. Kind regards, Yilv

Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, is it possible to tune the SOC constant for different species of atoms? Thanks in advance. Kind regards, Yilv

Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the whole system. If we have multiple elements in the system, Is it possible to tune the SOC constant for different species of atoms? Thanks in advance. Kind regards, Yilv

Dear all In the elk code manual, it seems that the parammeter of socscf can be set for the hole system. If we have multiple elements in the system, Is it possible to tune the SOC constant for different species of atoms? Thanks in advance. Kind regards, Yilv

Dear all, I'm also interested in this topic. Is it possible to tune the SOC constant for different species of atoms? Any suggestions would be appreciated, and many thanks in advance. Kind regards, Yilv

Thank you Kay. It's very helpful for me. I tried to increase the rgkmax, and it also works. Have a nice day! Kind regards, Yilyu

Dear Elk community, I am doing tddft calculations of spin dynamics. There are quite different results when I use elk-8.5.10 and elk-8.8.26 with the same input file. I am not sure which ontcome is better. I am wandering are there any important changes between these two versons on the part of time evolution of the electronic state on femtosecond time-scales with TDDFT? Or is there any critical parameter I ignored in the input file? The following is my inpit file, as well as the results. Could anyone...