[Wien] Lithium 1s energy

[Javad Hashemifar]

> I am trying to figure out why "analysis" is giving an energy of 0 for the Li
> 1S. The energy cut-off has been set to -6 ryd (the system consists of 34 Ge
> and 1 Li atom). The binding energy of the 1S should be att approximately 55
> eV relative to the top of the valence band maximum. Any suggestions?
Hello
What about the partial DOS of Li 1S. Does it concentrated around 0 Ryd or it is
within a reasonable range.
Bests,
Javad Hashemifar


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Javad Hashemifar                                      phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
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