Myron Kapetanakis

Dear Sangeeta, Thank you for your response. If I may ask. I see non-vanishing DOS for E>0 after the arrival of the pulse due to the excited electrons, which is consistent with the lowering of the DOS for E<0. Is that correct? Best, Myron

Dear all, While performing some TDDFT calculations I noticed a strange behavor of the TDOS. I have calculated the static TDOS and the TDOS_TS.OUT using exactly the same set of parameters. I expected that the TDOS_TS000001.OUT (at the 1st time step of the simulation) will coincide with the static one. Actually, the TDOS at each time instances before the arrival of the field should be equal to static one. However, that is true for the occupied part only, E<0. For all energies E>0 the TD DOS is essentially...

Dear all, While performing some TDDFT calculations I noticed a strange behavor of the TDOS. I have calculated the static TDOS and the TDOS_TS*.OUT using exactly the same set of parameters. I expected that the TDOS_TS000001.OUT (at the 1st time step of the simulation) will coincide with the static one. Actually, the TDOS at each time instances before the arrival of the field should be equal to static one. However, that is true for the occupied part only, E<0. For all energies E>0 the TD DOS is essentially...

Hi Lars, Initially, I wanted to calculate the LSJ expectation values in different kpoints not included in the KPOINTS.OUT list, generated by the ngridk parameter. But then I realize I can shift the kpoint mesh, using the vkloff parameter, which I have set vkloff =0 0 0 before, in order to include the kpoints I want. For example the K' point of the hexagonal BZ. So, my question is now more general. I am wondering if I can choose the k-point mesh by hand. In other DFT packages, VASP for example, you...

Dear all, Is it possible to perform ground state calculations on a K-point set other than the one generated by the ngridk or autokpt parameters? Can I somehow force ELK to use a user-generated KPOINTS.OUT file? Best Myron

Dear Elio, Thank you for your response. I also tried MoS2 instead of MoSe2 and it seems to work fine. Again the calculation starts with the usual warning, about the linearisation energies, which disappears after just a couple of iterations. So, it seems the problem is at the Se atoms. I have tried the parameters you mentioned in your response and I have found that the most helpful one in the MoSe2 case is the lradstp=2. Also, I have seen that the parameter isgkmax=-4, which controls the MT radious...

Dear Elio, Can you please explain how did you finally manage to get the correct band structure? I have a similar experience while trying to get the BS for a monolayer MoSe2. I could solve the non-converangence problem by increasing the demaxnbd parameter but I get unphysical results. For example I get a metallic MoSe2. So, I am not sure that the demaxnbd parameter can really solve the problem. Thanks Myron

Hi Kai, Yeah, I checked it and it seems works only on linux systems. Thanks.