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

[Ghosh SUDDHASATTWA]

Hi Stefaan, I am considering f-states in case of actinides like U and Pu. 
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: Friday, December 18, 2009 1:47 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] FW: FW: [Wien2k Users] ENE Warning


> 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?

No-one can answer this without seeing your case.outputst, or at least 
knowing which element with f-electrons you consider.

> 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. 

No, because you had f linearization energies of 1.6 Ry. This might 
indicate a very high fermi energy, which could be due to either a wrong 
case.struct or to high pressure.

> 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. 

Not useful, as the accuracy in the total energy itself is not needed for 
almost all properties. What you need is accuracy in total energy 
*differences*. Repeat your calculations for a slightly different lattice 
constant, and observe at which rkmax the energy difference between both 
cases converges to the precision you want. This will happen at a much 
smaller rkmax than your present one.

Stefaan

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