[Wien] [Wien2k Users] Warning message in ENE for spin polarisation initialization

[Ghosh SUDDHASATTWA]

Dear Stefaan, 
In fact, I used the in1ef option in the w2web; still I got that warning
message. I increased the Emax; but the warning message persisted. 
Even though you say that it is innocent, I am trying to figure out as to how
we can remove the warning message. 
I also tried for Fe_cubic (Space Group: 225) (RKmax of 8.00 and E-parameter
as 0.30); I got a similar message. 
Error in Fe_cubic_225

QTL-B VALUE .EQ.    2.11412   in Band of energy    0.28463   ATOM=    1   L=
2
    Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new


:WARN : QTL-B value eq.   2.11  in Band of energy   0.28463   ATOM=    1
L=  2
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch
Suddhasattwa 

-----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, March 10, 2010 1:07 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] Warning message in ENE for spin
polarisation initialization


 > Any suggestions as to how to remove the warning message?

By doing what the code suggests you to do:

 >     Most likely no ghostbands, but adjust Energy-parameters or use
 > -in1ef / -in1new

-in1ef should be your first try

> :WARN : QTL-B value eq.   2.28  in Band of energy   0.67721   ATOM=    
> 1   L=  2
> When I changed E to 0.25 or 0.35, the warning message still came.

Of course -- the problem is in a band with energy 0.67, on 0.25 or 0.35.

Anyway, 2.28 is a very small QTL-B, and is probably innocent.

Stefaan

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