[Wien] FW: [Wien2k Users] ENE Warning

[Ghosh SUDDHASATTWA]

Dear Stefaan 
The following message appears even when I have taken 816 k-points 
However the same value of the total energy comes that is -56165.959

QTL-B VALUE .EQ.    2.21775   in Band of energy    1.39668   ATOM=    1   L=
3
Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new


:WARN : QTL-B value eq.   2.22  in Band of energy   1.39668   ATOM=    1
L=  3
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch

I also would like to know if I change the separation energy which is -6.0 Ry
to -10 Ry then does it mean that it includes f- orbitals as well. 
In the case.scf file, the f-orbitals show around 25 Ry. 

Suddhasattwa Ghosh 


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan
Cottenier
Sent: Wednesday, December 16, 2009 9:17 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] ENE Warning


grep :WAR case.scf

to see the reason of the warning. Or open case.scf and look for the last 
place where :WAR appeared.

Stefaan


Ghosh SUDDHASATTWA wrote:
> 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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> Wien at zeus.theochem.tuwien.ac.at
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be
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