[Wien] Band character plotting and Linearization energy

Peter Blaha pblaha at theochem.tuwien.ac.at
Sun Dec 7 09:13:07 CET 2008


> As mentioned in my previous mail, both x spaghetti -so -up -p and x
> spaghetti -so -dn -p  do work, but they
> give different case.agr, which is incorrect.
> 
> In principle, with SOC, the plot should be same. I can clearly see they
> are different. If you wish, I can send you the files.

For sure you need "x spaghetti -so -up/-dn -p", everything else must be 
wrong.

What about the case.spaghettiup_ps ...dn_ps files ? Are they ok ?

What do you mean by "different agr files" ? Are the bands different (the 
energies) ?
Or are the differences due to the different "character" of spin-up and 
dn bands. ? That would be ok !?


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