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[verstraete@pcpm.ucl.ac.be]

Hello Min,

Where did you get the pseudopotential? The pseudopotential has to be 
made with SO coupling, typically HGH. In the HGH case, you often have 
semicore electrons, and you could be generating the 3s level... 

It looks even worse than you said: the 4s is below the 3d level. You could
check the symmetry of the states using prtdos 2: as it stands, the
information given by prtdos 2 is not quantitatively correct, but your
"bands" should be completely of one symmetry anyway.


Matthieu


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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 86 81
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52