No subject

3p near -2.0; while O-2s is near -0.7

When you now compare with the eigenvalues, you see 
2 x -3.69    obviously Ti 3s, and there are 2 because 2 Ti in the cell
6 x -1.9x    Ti 3p
4 x -0.8     O-2s  (4 oxygens in the unit-cell)

Fifth: Now what would you set as EMIN in case.in2 when you want to remove
       the Ti 3s,3p states  ????

All the best ....

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Titanium  
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=    0.3000
             APW+lo
          E( 0)=   -3.7850   E(BOTTOM)=   -4.395   E(TOP)=   -3.175
             LOCAL ORBITAL
          E( 1)=   -2.0300   E(BOTTOM)=   -2.820   E(TOP)=   -1.240
             APW+lo
          E( 1)=    0.3000
             LOCAL ORBITAL
          E( 2)=    0.3000   E(BOTTOM)=   -0.260   E(TOP)= -200.000
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O xygen   
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=   -0.6600   E(BOTTOM)=   -2.040   E(TOP)=    0.720
             APW+lo
          E( 0)=    0.3000
             LOCAL ORBITAL
          E( 1)=    0.3000
             APW+lo

       K=   0.12500   0.12500   0.08333            1
:RKM  : MATRIX SIZE  619LOs:  46  RKM= 7.00  WEIGHT= 8.00  PGR:    
       EIGENVALUES ARE:
        -3.6977368   -3.6962152   -1.9829928   -1.9809886   -1.9712380
        -1.9689256   -1.9685534   -1.9661792   -0.8851528   -0.8031824
        -0.7572251   -0.7487710    0.0082526    0.0410925    0.0653309
         0.1332811    0.1344904    0.2260944    0.2486452    0.2685979
         0.3286985    0.3647678    0.3735133    0.4164497    0.5852049
         0.6131731    0.6160731    0.6366092    0.6416690    0.7659128

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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