Hello again, I am calculating the cohesive energy by finding the energy of a single atom. In my code, I am interested in calculating the cohesive energy for different cutoff energies (b in the code) while finding the optimised lattice constant (a in code).
The reason the code at the moment is only one value of cut off is that for only one run, the time taken is around one full day. I am not expecting that at all. The lattice vectors are clearly larger than 10 A while using only one K point. Based on my parameters what is slowing down my code that much? Thank you and looking forward to your reply. EL-Abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group | School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006
run.lattice
Description: run.lattice
