Sangeeta Sharma

Hi Li, The incident fluence is written in file AFTED.OUT and can be compared to experimental incident fluence. However, you cannot determine the absorbed fluence and hence you cannot compare it directly to experiments. Sangeeta

Dear zixuan, No it is not. You have to the the calculation again with tddos .T. Sangeeta

Dear Cy and TopGun, Cy: Usually, if the computers are too small or the system size is too big, one can use special k-points in the BZ (Chadi-Cohen points or Monkhorst-Pack grids etc.) to perform the integral over the BZ. These k-points are special points which are representative of the zone. You can see some more details about them in this paper for example: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.8.5747 If you do not want to use such special set of k-points, just set vkloff (k-point...

Dear Mr. Jana, Thanks for your qs. I just wanted to reiterate there are 2500+ users for the Elk code and an active community on this forum based on helping each other resolve their problems. Please note, none of the members non developers are paid for provide such services. This "help" we provide to each other is based on trust, good will, and taking science forward. In this spirit a lively discussion is always welcome. However, would be great if we can stay polite and support each other as an elk...

yes.

Hi Li, Please add the following lines to your elk.in bfieldc 0 0 0.01 This will break the symmetry and allow your material to become magnetic. For now you will note that the moment of your Co atom is 0.0. Which is incorrect. It should be ~0.29\mu_B Best S

Mr. AK These are the works i mentioned to in my initial mesg. (specially Krieger et al.) where we tried it. But it does nothing. So we removed it. Regards, S

Dear Mr. AK. Can you kindly point me to paper that you have in mind (where it is mentioned in the Hamiltonian)? Regards S