Trishu Verma

Hello Peter, Thank you for replying. I also checked the same on different machine and there it is generating same KPOINTS.OUT files, as expected. Therefore, I also think think that you are right, it may be because of some compilation issue. The version of elk is "10.4.5" compiled with intel 2021.4.0's mpiifort. I am attaching the make.inc file for your reference. Once again thank you for your important suggestion. Regards.

It would be really helpful, if anyone have any clue or suggestion regarding the same. Regards.

Dear Sir/Ma'am, As per my understanding/knowledge, co-ordinates of k-points sampled should only depend upon crystal structure and symmetry, density of k-points(given by user) and if there is any shift or not. Please correct me if I am wrong. But I am getting sometime random total no. of k-points. I did just changed the external magnetic field and temperature. I am attaching, the elk.in and KPOINTS.OUT files for your reference. Is there any way to make elk use given KPOINTS.OUT instead of generating...