[Wien] Oscillating convergence

[shamik chakrabarti]

But with GGA+U the simulated voltage is not matching with experiment...

On Wed, 12 Jan 2022 at 14:00, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> If your present calculation "diverged", I'd restore the GGA+U calculation.
>
> Am 12.01.2022 um 09:19 schrieb shamik chakrabarti:
> > Dear Prof. Blaha,
> >                         By grid to 0.01, I mean the mixing parameter in
> > case.inm ( I change 0.2 to 0.01). For a trial can I check by reducing
> > the alpha from 0.25 to 0.05 in case.inhf now? Or I need to start with
> > 0.05 as alpha from the scratch?
> >
> > Looking forward to your reply.
> >
> > with regards,
> >
> >
> > On Wed, 12 Jan 2022 at 13:38, Peter Blaha <pblaha at theochem.tuwien.ac.at
> > <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
> >
> >     I'm not too surprised. In HSE there is not only a dependency on the
> >     density (which is "mixed") but also on the wave functions. This HF
> >     potential due to them is "mixed" with 100 %.
> >
> >     Maybe it helps when using a small alpha at the beginning (0.05
> instead
> >     of 0.25) for the amount of HF (case.inhf), later on increase it when
> >     reasonably converged.
> >
> >     PS: I would probably not play with PRATT (except you can clearly
> >     decrease :DIS significantly without oszillations) and I don't know
> what
> >     you mean with:  "grid to 0.01" ???
> >
> >     Am 12.01.2022 um 08:51 schrieb shamik chakrabarti:
> >      > Dear Wien2k users,
> >      >
> >      >                        I have started a simulation of ABCO4 oxide
> >      > material with 64 atomic unit cell using HSE06. However, the
> energy &
> >      > charge convergence is oscillating between 0.08-0.008 and 0.5 -
> >     0.2 for
> >      > around 100 cycles. The same structure was converged using GGA+U.
> >     I have
> >      > used 1 k-point & also change the grid to 0.01 & used PRATT for
> >     several
> >      > cycles now. What could be the remedy?
> >      >
> >      > (1) Is it that we need to use more than 1 k-point for convergence
> >      > (2) There is something wrong with the structure (However the same
> >      > structure is converged with GGA+U)
> >      >
> >      > Looking forward to hearing from you.
> >      >
> >      > with regards,
> >      >
> >      > --
> >      > Dr. Shamik Chakrabarti
> >      > Research Fellow
> >      > Department of Physics
> >      > Indian Institute of Technology Patna
> >      > Bihta-801103
> >      > Patna
> >      > Bihar, India
> >      >
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> >     --
> >
>  --------------------------------------------------------------------------
> >     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> >     Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> >     Email: blaha at theochem.tuwien.ac.at
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> >
> >
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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