[Wien] Can't plot the bandstructure
Chur Allen
anin1996 at hotmail.com
Mon Apr 11 18:36:12 CEST 2005
Dear wien2k users:
After a SCF of a SO calculation, I ran the command:
x lapw1 -band , x lapwso , x spaghetti -so
however, finally i cant get the plot of bandstructure.
This is a supercell with 64 atoms,(2x2x2 supercell, 10 Inequivalent Atoms,
Pm3m 221) , I can get the right plot in only 1 unit cell (8 atoms, Fm3m,
225) with the same commands.There is no -c option in the dayfile. I try to
use -c but i have to add the case.in1c file by hand first, so i suppose it
seems i dont need the -c option. What's wrong with this calculation ? Any
suggestions?Thanks very much!
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