[Wien] wien2k and surfaces

[César de la Fuente]

Dear all,

Some questions to whom may concern.

1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface
but I'm not success.
Can wien2k do calculations with one atom or two atoms on a surface
(vac+substrate) as for example VASP's program do?. I guess not, but anyone
can confirm that?. If yes, anyone knows a reference?

2) I'm success on doing one layer on a surface calculations as it is well
explained in Wien2k's guide, for my case, by using two different atoms.
But...
Can wien2k include spin-orbit coupling for this two atoms by using two
different magnetization directions?. I guess not, because lapwso seems to
work just with one magnetization directions. Can anyone confirm? 

3) How different could be the calculations between those using the -in1orig
and -in1new (the default) option? It is just that I m getting good charge
convergence calculations by using the -in1org option, otherwise the scf
process stops after first scf (i.e. wien2k cannot print out the new case.in1
file I m not sure the criteria used by wien2k in that case)
Can these calculations include some inner error not warned by the filters of
Wien2k? .

4) Is it normal that scf stops (with -in1orig option) at the 7 or 9 cycle,
for example, without errors and without charge convergence yet obtained? 

Many thanks in advance for your reply,

Regards,
César de la Fuente.

PS: The wien2k version is the last one and it is compiled with ifort
12.0.084 by using "-O1" as optimization option (ifort 12 still having bugs)