Hi Gregor, yes it helps, thanks.
dVac=41.687 Bohr= 22.06Å, where 2.06Å is the slab thickness and I add 10Å on the top and bottom of the slab, is 10Å a giant vacuum value?
If yes please do let me know
Thanks,

Marios

Hi Gregor,

thank you for your reply. I can either correct the z coordinates in the inp.xml file afterwards, or use your suggestion and not include dVac.
But if I do that, then how do I set dTilda's value? It seems inpgen sets dTilda according to dVac's value, or not?
The manual just states: "dTilda defines the length of an artificial, virtual,
extended unit cell used to determine the set of LAPW basis functions."

Hi Gregor,

I attached the inp.xml file as inp_xml.txt (you need the inp.xml file to see the angles of the non-collinear spin configuration of the Mn atoms.),
as well as the Mn3Ge_inp.txt, which you run using inpgen:

inpgen -f Mn3Ge_inp.txt -noco -nosym


Please let me know if you need anything else.

Thanks,

Marios