[Wien] Basis set

John Appleton banger_deep at yahoo.com
Fri Jun 9 13:05:25 CEST 2006


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 
  (kn 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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060609/0f5e84b0/attachment.html


More information about the Wien mailing list