qlfang

Dear ELK developers and ELK users I need to incident a left-handed circularly polarized light along the C-axis, as shown in my figure, but I don't know if it's correct? Could anyone help me, please? Best Regards qlfang

Dear all, When I calculated the ground state, I found that the structure had inversion symmetry, but when I calculated the next step, TDDFT 450 460, I found that the symmetry of the structure had changed. I don't know why. Is there any way to fix the symmetry of the structure without breaking it? Thanks in advance. All the best,

Hi, I took MoS2 as an example to test the 450 and 460 functions in TDDFT-time-evolution, but found that magnetic moment appeared along the b axis after 50fs, which is completely impossible for MoS2 material. But I don't know where there is a problem in my setting, the following is my elk.in, I hope to get your guidance tasks 0 450 460 ! large smearing width for better convergence tshift .false. epspot 1.e-7 lradstp 5 swidth 0.01 nempty 20 rgkmax 8.0 tstime 4166.7 dtimes 0.2 pulse 1 : number of laser...

When calculating TDDFT using tasks 450 and 460, In what form is the incoming light source added? Electric or magnetic or electromagnetic? In what way can I understand it. Best regards, qlfang

Dear all When calculating TDDFT using tasks 450 and 460, Is there a limit on the number of atoms when calculating TDDFT using elk? Or how many systems of atoms can it take into account? And can elk be used to compute systems with symmetries? Best regards, qlfang

Dear all When calculating TDDFT using tasks 450 and 460, Is there a limit on the number of atoms when calculating TDDFT using elk? Or how many systems of atoms can it take into account? Best regards, qlfang

Dear all When calculating TDDFT using tasks 450 and 460, is there any relationship between the illumination time of the laser (FWHM) and the calculation time (tstime) Best regards, qlfang

Dear all When calculating TDDFT using tasks 450 and 460, I was curious how the total energyy density in file AFTED.OUT was calculated and how it was converted to J/cm2? Best regards, qlfang