[Wien] Spin-orbit Gap in bandstructure

[Bartosz Slomski]

Dear developers and users of WIEN2k,

I have a question regarding my Pb slab calculations taking Spin orbit 
interaction into account.
The bandstructure I get looks in general ok, beside the fact that some 
bands look if they would cross each other, where they shouldnt. Zooming 
into the band structure, however, one sees that the bands do not cross, 
as expected.
I wonder now if this small gap, which should be larger, is due to my 
properties of initialization the spin orbit coupling?

A further question is related to the duration of a cycle. When 
performing a caluclation without spin-orbit it takes approx 2 minutes 
per cycle (5 inequivalent atoms in unit cell, 8ML slab 15 Ansgström 
Vacuum, 16x16x1, RMT=2.5,Rkmax=7,Gmax=12), and in total 13 cycles. But 
when I include spin-orbit it takes approx 20 minutes.

Acoording to my struct file I have 5 nonequivalent atoms: H   
LATTICE,NONEQUIV.ATOMS:  5 164 P-3m1

--------------------------------------------the .in1 file 
is-------------------------------------------------

WFFIL  EF=0.11849   (WFFIL, WFPRI, ENFIL, 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   -1.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 2   -1.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 2   -1.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 2   -1.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 2   -1.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       6   128   emin/emax/nband #red

---------------------------------and my .inso file-----------
WFFIL
 10  1  0                      llmax,ipr,kpot
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 5                           number of atoms for which RLO is added
 1   0.3      0.000      atom number,e-lo,de (case.in1), repeat NX times
 2   0.3      0.000      atom number,e-lo,de (case.in1), repeat NX times
 3   0.3      0.000      atom number,e-lo,de (case.in1), repeat NX times
 4   0.3      0.000      atom number,e-lo,de (case.in1), repeat NX times
 5   0.3      0.000      atom number,e-lo,de (case.in1), repeat NX times
0 0 0 0 0                    number of atoms for which SO is switch off; 
atoms

 
Thanks for any hint!

With best regards,

Bartosz

-- 
Bartosz Slomski
------------------------------------------
Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
------------------------------------------
Physik-Institut, Universität Zürich
Winterthurerstr. 190
CH-8057 Zurich, Switzerland
Tel: +41 (0)44 635 5824