ABINIT Discussion Forums

Thank you, Guangfu and Simon. My geometrical structure is fully relaxed, and 'ecut' in my simulations was actually 20. My 'ngkpt 4 4 4' was from the convergence study as following the tutorial#4, and my simulation took more than 100 hrs to get the final results. Do I still need to try with larger k-...

Hello, I have tried to generate the phonon band structure by following the RF2 instruction. I obtained a set of q-points(12 points) from GS calculation and set 'nband' to 15. (It gave me errors with less than 15) A material is a rhombohedral structure with 4 basis, and I acquired 'acell' and 'rprim'...