[Wien] Question about spaghetti_ene and work flow

[Bartosz Slomski]

Dear users,

after calculating the bandstructure of a slab along M-G-M with 100 
kpoints generated with xcrysden, I downloaded the file spaghetti_ene and 
use IGOR to display the bandstructure. The lattice constant is a =4.95 
Angstrom, hence the full Brioullin zone covers a momentaum range of 
k=2pi/a = 1.27 1/Angstrom.
However, when I inspect the ene file the k-range starts at -0.38756 till 
0.38756, which does not correspond to the lattice constant used in 
case.struct. So how to convert this k-column generated by spaghetti_ene.

Another question is about the correct work flow.

After running a SCF cycle with a certain lattice parameter, I saved the 
lapw and changed the lattice constant and run the SCF cylcle again. Is 
this the correct procedure or should I re-run some ini-steps before 
running the SCF cylcle when changing the lattice parameter.

Thanks,
with best regards,

Bartosz

-- 
Bartosz Slomski
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Swiss Light Source, Paul Scherrer Institut
WSLA/205
CH-5232 Villigen PSI, Switzerland
Tel: +41 (0)56 310 5694
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Physik-Institut, Universität Zürich
Winterthurerstr. 190
CH-8057 Zurich, Switzerland
Tel: +41 (0)44 635 5824