[Wien] case.in1 file and Local Orbitals

[francesco d'acapito]

Dear Dr Blaha:

Thank a lot for your suggestion.

Actually, I already checked what you say in the case of crystalline Ge: 
i.e. exchanging the definition of the Ge 3d orbitals:

{}45: cat GE.in1
WFFIL        (WFPRI, SUPWF)
   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
  2    0.30      0.000 CONT 1
  2   -1.84      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

the energy difference after scf was only 10^-5 Ry. But it is good to have a 
suggestion from the authors.

Best regards
****************************************************************************
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
****************************************************************************