On Mon, 2009-06-01 at 05:18 +0800, duchl06 wrote: > Dear pwscf users > i thought the mixing_beta only affect the convergence velocity, but > when i did a scf calculation recently, i got different result using > different mixing_beta (the total energy have a disparity about 0.03ry > when the mixing_beta chosen 0.7 and 0.2, this is very huge ), i do > not know what happened.
your wavefunction converged to different (local) minima. > will mixing_beta affect the calculation result? it should not, but you have proof that it does. however, it is quite likely that there are some other issues with your input. > are there any error in my calculation or i have a misunderstanding on > the mixing_beta? without actually seeing the input, nobody can tell. cheers, axel. > thank you! > Du > > > > ______________________________________________________________________ > ?????????? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
