[Wien] problem with supercell

[Stefaan Cottenier]

>
>  I created 2 kind of cells, the one without vacancy, the case.struct
>  is:
>
> ATOM= -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 8
> Fe1        NPT=  781  R0=0.00010000 RMT=    1.7000   Z: 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    1      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>        1
>
>  and another with vacancy, I took 15 atoms (without Fe atom in
>  (0.5  0.5 0.5)) the case.struct is:
>
>
> P   LATTICE,NONEQUIV. ATOMS:15221_Pm-3m
> MODE OF CALC=RELA unit=ang
>  15.533555 15.533555 15.533555 90.000000 90.000000 90.000000
>    1      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
> 1
>
> Problems are:
>
> Those are the two sessions i created; the first problem was about the time
calculation.
> Kevin advised me to see your paper for details about the convergence
(rkmax,nk) of the simple material,
> for making a good extrapolation for the number of k-points necessary for
the supercell.
> Were can I find this information?

www.wien2k.at, reg users, textbooks (last chapter of my text there).

> The second problem is about the creation of a cell with vacancy. I am
> not sure that I did the right thing, because SCF stopped with error in
lapw1.