Re: [SIESTA-L] << SCF convergence issues >>

cluding the metals. > > > > Really eager to see the update of this work. > > > > Good luck! > > > > EL-abed > > > > > > > > El-abed Haidar | Doctor of Philosophy (Science) > > Condensed Matter Theory (CMT) Group| School of Ph

Re: [SIESTA-L] << SCF convergence issues >>

update of this work. > > Good luck! > > EL-abed > > > > El-abed Haidar | Doctor of Philosophy (Science) > Condensed Matter Theory (CMT) Group| School of Physics > THE UNIVERSITY OF SYDNEY | NSW | 2006 > > > > From: I. Camps > Sent: Sunday, 15 August 2021 6:04 A

RE: [SIESTA-L] << SCF convergence issues >>

) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: I. Camps<mailto:ica...@gmail.com> Sent: Sunday, 15 August 2021 6:04 AM To: siesta-l@uam.es<mailto:siesta-l@uam.es> Subject: Re: [SIESTA-L] << SCF convergence issues >> Thank

RE: [SIESTA-L] << SCF convergence issues >>

| NSW | 2006 From: Nick Papior<mailto:nickpap...@gmail.com> Sent: Saturday, 14 August 2021 6:01 AM To: siesta-l<mailto:siesta-l@uam.es> Subject: Re: [SIESTA-L] << SCF convergence issues >> What did you play with for mixing weights and kick etc? A mixing weight of 0.2

Re: [SIESTA-L] << SCF convergence issues >>

Thanks @Nick and @El-abed for your contribution. I tested with the following combinations: DM.MixingWeight: 0.25, 0.05, 0.02 and 0.01 SCF.Mixer.History: 1, 3, 6 and 9 SCF.Mixer.Variant: original and GR SCF.Mixer.Kick: 3, 10 and 50 The high value of the mesh cut off is due to this calculation bei

Re: [SIESTA-L] << SCF convergence issues >>

What did you play with for mixing weights and kick etc? A mixing weight of 0.25 is pretty high, if not excessively high in this case. :) Did you try, say 0.02, or something like that? Also, kicks are *only* necessary when you have problems with stalls in convergence. If you stall after 50 SCF, y

RE: [SIESTA-L] << SCF convergence issues >>

Hi I Camps, Your cut off energy is massive. I would start at 50 Ry and do a cut-off energy convergence test because I am almost sure you would reach convergence way before 500 Ry. Try that and see how It goes. Cheers, EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theor

RE: [SIESTA-L] SCF Convergence issues

o it takes about half a day before I know whether the SCF calculations are converging or blowing up. Cheers! Rob From: Juan Beltran [beltr...@averell.umh.ac.be] Sent: Thursday, July 01, 2010 9:45 AM To: siesta-l@uam.es Subject: Re: [SIESTA-L] SCF Converge

Re: [SIESTA-L] SCF Convergence issues

I'll try it. I had experienced about the same issues with this system even after 1000 scf iterations, but I have changed some things since I let it carry on that long. Thanks for the advice! Best, Rob Koch On Jul 1, 2010, at 10:01 AM, "Juan Beltran" wrote: > Hi Rob, > > some convergency pr

Re: [SIESTA-L] SCF Convergence issues

Hi Rob, some convergency problems I had for binary oxides were solved in most cases by increasing the MaxSCFIterations and DM.Tolerance while reducing the DM.MixingWeight parameter. I was using these settings which can be again set to normal values once the system is close to the ground state