Dear PWSCF Users, I run the calculation for a system of 216 atoms (SiP). The CPU time for the calculation of 4x4x4 kpt mesh, which actually did calculation for 24 kpts due to symmetry, is 1d4h18m (~28h). When I performed a nscf calculation for 41kpts along 001 direction, the CPU time is 3d5h (~77h). Thus, the time for one kpt in scf calculation is ~1.17h/kpt, and 1.87h in nscf calculation. I am wondering how can it take more time for nscf calculation than for scf calculation. I don?t understand why. Could you explain to me what can cause this to happen. I use QE-4.1.2.
Thank you very much, Trinh Vo CalTech/JPL -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100902/a9f674a9/attachment-0001.htm
