[Wien] Error in 2nd cycle

[Peter Blaha]

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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