Ali Kefayati

Dear ELK developers, Apparently, whenever a systam lacks inversion symmetry the code chooses Complex Hermitian eigensolver. Attached I have an example with this situation. It's a bilayer system and lacks inversion symmetry. The code hardly converges after almost 3000 scf loop (Nonetheless, the monolayer and bulk structures converge superfast and the code chooses Real symmetric eigensolver). I want to run the code with Hubbard U and in this case it look it is not going to converge at all even with...

Dear ELK developers, Apparently, whenever a systam lacks inversion symmetry the code chooses Complex Hermitian eigensolver. Attached I have an example with this situation. It's a bilayer system and lacks inversion symmetry. The code hardly converges after almost 3000 scf loop (Nonetheless, the monolayer and bulk structures converge superfast). I want to run the code with Hubbard U and in this case it look it is not going to converge at all even with small mixing parameters. Could it be related to...

Dr. Sharma, I see, so it is included in the 2015 paper but excluded in the 2022 paper. Thank you for the clarification. So, is there any published older version of Elk that comes with this term included? Best Regard, AK

Dr. Sharma, Here is an example that says the Hamiltonian includes the B-field of the laser pulse: https://pubs.acs.org/doi/10.1021/acs.jctc.5b00621 And here is an example that the Hamiltonian does not include it: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.134425 Best Regards, AK

Hi Dr. Sharma, Thank you for the clarification and valuable information. Users' participating in the forum and helping others is a nice idea. Regarding the B-field, I noticed in some of your earlier publications it was mentioned explicitly and in some other it was not mentioned at all. I could not find any trace of it in the code and I just wanted to be sure about it. Thanks a lot for the clarification. Best Regards, AK

Why in this forum some questions are answered and some questions are just ignored?! Are there any standards that must be followed when questioning?

Hi, Is the magnetic field of the laser pulse included in the time-dependent Hamiltonian? If yes, would you please let me know the related source files? Thanks! Ali

Non-relativistic spin-splitting does not occur without DFT+U for RuO2. Try this: dft+u 1 1 : dftu, inpdftu=FLL 1 2 0.08084844 0.01469972 : is =Ru, l=2, U=2.20eV, J=0.40eV