[Wien] Basis set

[Torsten Andersen]

Dear John,

In general, you have LAPW LO's (line 3 switch is 0).

The individual lines below this have APW lo's (switch is 1).

Best regards,
Torsten Andersen.

John Appleton wrote:
> Dear WIEN users,
>  
> I new to the WIEN code to I'm trying to understand how it works but I need 
> to clear my head about the basis set in case.in1  
> After reading the manual carefully and S. Cottnier DFT guide, I'm 
> getting confused with the WIEN basis sets, LO and lo. Kindly take a look 
> at my case.in1 below:
>  
> i) According to case.in1 below, is the basis type APW+lo or LAPW/APW+lo? My
> reason for asking is that on line 3, the value zero indicates global 
> LAPW but
> the value 1 in the last column of line 4,5, etc. indicates APW+lo so 
> which one is which  
>  
> ii) I see that additional local orbitals are added to s and p semicore
> states  (at energies -1.38, 0.3).
> Are they type lo or LO? and how does this describe 
> the same angular momentum at different energies (eg. 2s ad 3s)
>  
> The reason why I ask is due to 2 statements by P. Blaha et. al at 
> http://www.wien2k.at/lapw/.  Under the LAPW method they say:
>  
> \Begin {quote}
>  
> In order to improve upon the linearization (i.e. to increase the 
> flexibility of
> the basis) and to make possible a consistent treatment of semicore
> and valence states in one energy window (to ensure orthogonality) 
> additional
> (/k_n / independent)basis functions can be added. They are called
> "local orbitals" (Singh 91) and consist of a
> linear combination of 2 radial functions at 2 different energies
> (e.g. at the /3s/ and /4s/ energy) and one energy derivative
> (at one of these energies):
>  
> \end {quote}
>  
> Then under the APW+lo method they say:
>  
> \begin {quote}
>  
> One can also add a second ``lo'' at a different energy so that both,
> semicore and valence states, can be described simultaneously.
>  
> \end {quote}.
>  
> I am getting confused about the second LO or lo stuff.
>  
>  
> Thanks a million in advance
>  
> J A Appleton
>  
>  
> WFFIL        (WFPRI, SUPWF)
>   9.0       10    4 (R-MT*K-MAX; MAX L IN WF, V-NM
>   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global  
> APW/LAPW)
> 
>  0    0.30      0.000 CONT 1
>  0   -3.56      0.005 STOP 1
>  1   -1.38      0.010 CONT 1
>  1    0.30      0.000 CONT 1
>  3    0.30      0.010 CONT 1
>  2    0.30      0.010 CONT 1
> 
> 
> ------------------------------------------------------------------------
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/