[Wien] Isolated Atomic Calculation - Carbon

Konstantin Nefedev nefedev at gate.sinica.edu.tw
Wed Jul 18 15:08:40 CEST 2007


Dear All,

1) which solution of DOS and BandStructure for single isolated atom is
true? It is like-linear spectrum for DOS, isn't it?

2) What about BandStructure of carbon isolated atom? Will I see dependence
from directions? - Carbon has charge anisotropy p-orbital....

3) Please could you more detail explain new suggestions in WIEN2k-FAQ:
Cohesive energies in WIEN2k .....try the "-in1new 5" switch....? What does
it mean?

Thank you.
Regards,
Konstatnin
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