[Wien] TiC.in1 and TiC.scf1

Leonardo Pisani pisani at itp.uni-frankfurt.de
Tue Dec 9 19:25:29 CET 2003


Dear Wien Users,

the followings are the first 8 lines of the TiC.in1 input file :

 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

and the following   the correspondent lines in TiC.scf1:

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ti
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=    0.3000
             APW+lo
          E( 0)=   -3.4675   E(BOTTOM)=   -3.770   E(TOP)=   -3.165
             LOCAL ORBITAL
          E( 1)=   -1.7250   E(BOTTOM)=   -2.180   E(TOP)=   -1.270
             APW+lo
          E( 1)=    0.3000
             LOCAL ORBITAL
          E( 2)=    0.3000   E(BOTTOM)=    0.250   E(TOP)= -200.000
             APW+lo

Since the switch is set to 1, APW is used. 
What are the "LOCAL ORBITAL" referring to?
And why 2 energies for the same l (angular momentum) if APW needs only 1 
(LAPW needs 2 energies)?

Thank you in advance.
Leonardo Pisani.



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