[Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error

[Ghosh SUDDHASATTWA]

Dear Wien2k Users, 

I am calculating the ENE of a metastable phase. My approach is the following


1. Calculate ENE without spin orbit 

2. Calculate ENE with spin orbit

2. Volume optimization of the structure 

 

For 1, I had to choose global energy parameter as 1.70 as the Fermi energy
was surprisingly very high (approx 1.83). Though the SCF converged with some
warning messages in the ENE value (in scf file), I had chosen Global energy
parameter as 1.70 to remove the warning messages. 

 

In case of 2, keeping the energy parameter as 1.70, SCF gave errors in the
3rd cycle. The lapw2.error file showed the following 

 

 'FERMI' - EFERMI OUT OF ENERGY RANGE

 'FERMI' - STOP IN EFI

 'FERMI' - ENERGY OF LOWER BOUND                 :   0.22149


 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.00000


 'FERMI' - ENERGY OF UPPER BOUND                 :   0.89041


 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :   4.00000


 'FERMI' - ADD    4.00000


 'FERMI' - SOS 0.0060.0090.0000.0000.0000.0000.0000.0040.0250.000


 'FERMI' - NOS **************************************************


 

 

Any suggestions if I have to change the energy parameter to a smaller value.


 

Suddhasattwa Ghosh 

 

 

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