[Wien] Fwd: Re: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

[Peter Blaha]

>                 I have reomved the O-s and F-s LOs. But it stop at the first
>                 iteration.

This must be, because you corrupted the case.in1c file.

When you remove a LO line, you must also reduce the "number of 
exceptons" one or two lines above !

PS: I tried this example with RMTs from setrmt; E-core =-6.0 and 
treating the core leakage (because of these small spheres) with ".lcore".
This will use dstart to deal correctly with the leakage.

Then I removed the s-LOs from case.in1c and it runs fine.

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671