[Wien] Error in 2nd cycle

[Peter Blaha]

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
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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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-- 
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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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