[Wien] FW: FW: [Wien2k Users] ENE Warning

[Ghosh SUDDHASATTWA]

Hi Stefaan, 
I do have f-states in my case. 
I want to know if it is advisable to take these f-states in the valence and
do the calculation. 
Would it be more accurate? 
Moreover, during lstart, we give -6.0 Ry as the separation energy between
core and valence. 

If we put -4.5 Ry, then does it mean that we include f-states in the valence
as well or when we put -8.0 Ry?
I am not studying the system under high pressure. 
I guess you have come to this conclusion by seeing RKmax (Please mention if
I am wrong) 
Rkmax is 9.50 in my case. 
Actually, I would like to be more accurate in the total energy till the
second decimal place. So I kept on changing the RKmax until it gave the same
total energy till the second decimal place. 

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: Thursday, December 17, 2009 6:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] FW: [Wien2k Users] ENE Warning


> 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

Such small qtl-b values are usually innocent.

Do you have f-states in case.in1? (a '3' in the second column) If so, 
you can probably avoid this warning by putting its energy parameter to 
1.4 (which is a fairly high energy, by the way -- are you studying a 
crystal under high pressure?)

> 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. 

25 or -25? Look in case.outputst to see the energies of all orbitals in 
the free atom. The -6/-10 you quote refers to the orbital energies you 
see there.

Stefaan

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