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

[Ghosh SUDDHASATTWA]

Dear Dr.Blaha, 
Thanks for the reply. The error which I had posted was with EMAX of 2.50. 

Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Thursday, March 04, 2010 12:09 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Error in 3rd SCF cycle: FERMI error

If your fermi energy is really that high, you may have to increase 
"EMAX" in case.in1 (last line), otherwise you do not have enough 
eigenvalues to fill in all your electrons.

Ghosh SUDDHASATTWA schrieb:
> 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 3^rd 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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