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 Ansgstr?m 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, Universit?t Z?rich Winterthurerstr. 190 CH-8057 Zurich, Switzerland Tel: +41 (0)44 635 5824