[Wien] Error in 2nd cycle

[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>
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    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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