Vivek Pandey

Hii Kay, Thank you for your reply. I have now written a code to extract the data. However, I found that each time I am running the scf calculation followed by the momentum matrix elements, I get different results (momentum matrix values). To make it more clear, suppose I ran a scf calculation and then using the converged density, I calculated the momentum matrix, and got some values (momentum matrix elements). Now, if I repeat this procedure: again running the scf calculation (keeping all other parameters...

Dear Elk Users, I am currently using the latest version of Elk code (elk-9.6.8). At some point of my work, I am in need of the momentum matrix elements. By momentum matrix elements I mean <Ψik| − i∇|Ψjk>. Reagarding this, I searched in the userguide. I found that using the task_number=120, we can generate the PAMT.OUT file containing the momentum matrix elements. However, when I calculated, I found that the PAMT.OUT file is in binary format. Due to this, I could not explicitly get the momentum matrix...