Dear Stefnao, Thanks for your reply. Energy convergence (to 0.002 Ry) tests with a series of ecutwfc, erho, degauss, kpoints parameters have been done (I am not sure if there are other convergence tests for DOS). The experimental result will be available later, I just want to make sure I am not doing something wrong with choosing parameters. Someone told me to compare with all-electron calculation results. I actually did it with Exciting code, but it was running for two weeks and a power outage occurred...
On Sun, Jun 3, 2012 at 2:40 AM, Stefano Baroni <baroni at sissa.it> wrote: > Dear Peng, > > I do not know nor anybody here (nor elsewhere) could. Suppose somebody > does and tells you "3". What use would you do of that info? Would you use > "3" and justify your choice by the advice of Mr. XXX as read on mailing > list YYY? > > The correct way to proceed is: 1) form an idea of the level of accuracy > you need; 2) perform a convergence test until your target accuracy is met; > 3) stop there and don't ask for more accuracy than you actually need, > unless you want to test a specific algorithm/code and your level of > understanding of it. > > Good luck! > SB > > On Jun 3, 2012, at 4:44 AM, Peng Chen wrote: > > Dear QE users, > > I tried several dos/pdos calculations with different parameters listed in > the table below. The results are a little different. > I am not sure which result is more reliable when the experimental results > are not available. > > scf > nscf > 1. dos/pdos smearing (mv,degauss=0.01) tetrahedra > 2. dos/pdos smearing (mv,degauss=0.01) smearing > (mv,degauss=0.01) > 3. dos tetrahedra > tetrahedra > pdos smearing (mv,degauss=0.01) smearing > (mv,degauss=0.01) > > > > -- > Best Regards. > Peng > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste > http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / > stefanobaroni (skype) > > La morale est une logique de l'action comme la logique est une morale de > la pens?e - Jean Piaget > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Best Regards. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120603/01dc4f35/attachment.htm
