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Tue Jan 3 16:17:05 CET 2006


you should recognice that for 
Ti: 1s,2s,2p is core; 3s,3p,4s and 3d will be in the "valence" (+ semicore)
O:  is easier: 1s is core, 2s,2p is valence

Third: Naturally, the "real" valence electrons for Ti are 3d and 4s, while
3s,3p will be low lying "semicore" states. Exactly these states one wants
to cutoff, before plotting a "valence"-density. But this is YOUR decision,
no program can help you, (eg. one might also remove the O 2s sometimes)....

Fourth: Now how to find out, where are the Ti 3s and 3p states ?
1) check case.outputst, you will get a "guess" where they are (within 1-2 Ry)
2) check case.scf1   (see below)



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