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
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
)
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
| 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
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
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
Theory (CMT) Group| School of Physics
THE UNIVERSITY OF SYDNEY | NSW | 2006
From: I. Camps<mailto:ica...@gmail.com>
Sent: Friday, 13 August 2021 6:04 AM
To: siesta-l@uam.es<mailto:siesta-l@uam.es>
Subject: [SIESTA-L] << SCF convergence issues >>
Hello SIESTers,
I am trying to
Hello SIESTers,
I am trying to optimize some 4 atom Ni clusters. There are 4 types: one
linear, one zigzag, one 2D and one 3D.
Using the setup below, I don't get the calculations to converge even after
1000 SCF steps (which is huge!).
I already play with DM.MixingWeight, SCF.Mixer.History, SCF.M
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
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
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
Hello all!
Thanks for all the help so far!
I'm now having an issue getting dDmax in my SCF calculations to move anywhere
below 1.0:
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta:1 -55279.4019 -54866.8984 -54866.8984 1.8078 -4.1119
timer: Routine,Calls,
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