[Wien] case.in1 file and Local Orbitals

[francesco d'acapito]

Dear Wien users

Having a glance to the case.in1 files I've realized that there is 
apparently no regular choice made by lstart in the linearization energy of 
local orbitals (LO).
Running the TiO2 case in the examples I've found (file TIO2_in1):

WFFIL        (WFPRI, SUPWF)
   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -4.35      0.005 STOP 1
  1   -2.58      0.010 CONT 1
  1    0.30      0.000 CONT 1
  2    0.30      0.010 CONT 1
   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
  0   -1.55      0.010 CONT 1
  0    0.30      0.000 CONT 1
  1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window


i.e. the Ti 3s states are described by a valence state (E=0.3 Ry) plus LO 
at -4.35 Ry.
For the Ti3p states it is the opposite: the 'valence' state is at -2.58 Ry 
and the LO is at 0.3 Ry.

In the Wien2k users guide at page 78 the similar case.in1 file has for both 
states the LO at higher energy than the valence stete.

I've noted this inversion also in other cases than TiO2. However, I find 
quite intuitive that the LO should be described by a well bound states as 
also indicated in the 'step by step introduction to lapw methods" of S. 
Cottenier. In the example cited ther the LO were always atributed the lowes 
energies.

Do we have to change by hand  the *.in1 files or there is something more 
below...?
****************************************************************************
dr. Francesco d'Acapito
GILDA CRG c/o ESRF
BP220 F-38043 Grenoble (F)

Tel +33 4 76882426   Fax +33 4 76882743

e-mail: dacapito at esrf.fr
URL: http://www.esrf.fr/exp_facilities/BM8/handbook/control.html
****************************************************************************