Dear Stefano, For scf calculation I see the avg number of iterations varies from 3 to 4 per scf step, and there are total 22 scf steps. For nscf one, it is about 59.6.
Thanks, Trinh On 9/6/10 8:05 AM, "Stefano de Gironcoli" <degironc at sissa.it> wrote: > how many iterations does the iterative diagonalization takes in the nscf > calculation and how many in the scf one? > stefano > > Vo, Trinh (388C) wrote: >> 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 >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
