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 <pbl...@theochem.tuwien.ac.at
<mailto:pbl...@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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--
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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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