[Wien] [Wien2k Users] ENE Warning

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Wed Dec 16 14:33:16 CET 2009


Dear Wien2k Users 
[SuddhasattwaGhosh] 

My scf cycle has converged with 322 k-points. I had kept Emax at 2.5 and
also varied rkmax from 7.0 to 9.50 
The total energy changed from -56165.937 to -56165.959
However the case.scf file shows the following message at the end 

ENE: *Warning ** Total energy in Ry: -56165.959
I would like to ask if this Warning is by default or there is some error in
the calculations. There does not seem to any change in the total energy
much. 
Do I have to see other values like Fermi Energy etc....
Why there is a warning message?

Thanks in advance 
Suddhasattwa Ghosh 




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