[Wien] *warning* ENE:

[fabella]

Hello WIEN users,

I just finished running SCF for 49 atom supercell.  I recieved " 
*warning* " in the total energy (ENE:) in the case.scf file.  From past 
experience this has shown up when the calculation is not fully 
converged.  But when doing the Util > Analysis it shows the ENE: has 
converged to 3.5 E -5 which is well within my criteria.

Anyhow, why else would this " *warning* " message occur for the final 
ENE: calculated?

If it looks well converged can i still use this data already calculated?

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In fact, i have used this data through "MINI" relaxation and the forces 
(FOR:) have converged nicely, down to 1 mRy/a.u.  Therefore, i assume 
this initial calculated total energy is valid because without an 
excellent convergence of the energy (ENE:) these forces would not 
converge this nicely.

Is this line of thinking correct?

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This will be very important in regards to a vacancy calculation!

I do plan on running this same calculation again?  So any tips may help.

Thanks a bunch

Wesley J. Fabella
Northern Illinois University