[Wien] Freestanding Pb slab calculation

[Peter Blaha]

> WFFIL
> 10 1 0 llmax,ipr,kpot
> -10.0000 1.50000 emin,emax (output energy window)
> 0. 0. 0. direction of magnetization (lattice vectors)
> 2 number of atoms for which RLO is added
> 1 -5.53 0.001 atom number,e-lo,de (case.in1), repeat NX times
> 2 -1.15 0.002 atom number,e-lo,de (case.in1), repeat NX times  --->  why 1.15 ????
> 0 0 number of atoms for which SO is switch off; atoms
>
> and my .in1 file is
>
> 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)
> 1 0.30 0.000 CONT 1
> 1 -5.53 0.001 STOP 1
> 2 -1.15 0.002 CONT 1
> 2 0.30 0.000 CONT 1
> 0 0.30 0.000 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 1 0.30 0.000 CONT 1
> 1 -5.53 0.001 STOP 1
> 2 -1.15 0.002 CONT 1
> 2 0.30 0.000 CONT 1
> 0 0.30 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -11.0 10.0 43 emin/emax/nband #red


-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria