[Wien] Error in 2nd cycle

[shamik chakrabarti]

Dear Prof. Blaha,

                 Thank you for your advice, Sir. It's working after
reducing ecut to -9 Ry.

With regards,

On Sun, 26 Sept 2021 at 17:11, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> If it cannot find the Fe 3p semicore states in a reasonable energy
> range, this means that the problem was already in the first iteration,
> or in fact during initialization.
> I'd guess your 2nd atom lost all 3d electrons in the first cycle because
> of wrong P states.
>
> Am 26.09.2021 um 09:47 schrieb shamik chakrabarti:
> > Dear Prof. Blaha,
> >                           The error has appeared for atom no. 2 which is
> > Fe & not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve
> > the issue?
> >
> > with regards,
> >
> >
> > On Sun, 26 Sept 2021 at 12:51, Peter Blaha <pblaha at theochem.tuwien.ac.at
> > <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
> >
> >     This comes most likely from core leakage. During init_lapw you have
> to
> >     reduce   -ecut XXX untile the P core states do not leak out anymore.
> >
> >     Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
> >      > Dear Wien2k users,
> >      >
> >      >                  I was trying to simulate the optimized structure
> of
> >      > LiFePO4. However, at the second cycle the error appeared as;
> >      >
> >      > 'SELECT' - no energy limits found for atom   2  L= 1
> >      >   'SELECT' - E-bottom   -0.73912   E-top -200.00000
> >      >
> >      > I have attached the struct file herewith this mail for your
> >     consideration.
> >      >
> >      > Any response will be eagerly awaited.
> >      >
> >      > 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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