[Wien] Difference density of TiN

[Konstantin Nefedev]

Dear Florent,

thank you for replay.

I need calculate TiN, not nikel but nitrogen.

below is scf1 file

if I right understanding E(0) means E(L).  But this is not undestandeble
that I have for Ti E(0)=0.3=E(2)>E(1)=-1.6
Where I can find information about levels of Ti and N?  From eigenvalues?
How I can understand which atom is energy from list of eigenvalues?

Regards,

Konstantin




          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ti1
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=    0.3000
             APW+lo
          E( 0)=   -3.4225   E(BOTTOM)=   -3.645   E(TOP)=   -3.200
             LOCAL ORBITAL
          E( 1)=   -1.6850   E(BOTTOM)=   -2.040   E(TOP)=   -1.330
             APW+lo
          E( 1)=    0.3000
             LOCAL ORBITAL
          E( 2)=    0.3500   E(BOTTOM)=    0.350   E(TOP)= -200.000
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  N 1
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=   -0.1350   E(BOTTOM)=   -1.210   E(TOP)=    0.940
             APW+lo
          E( 0)=    0.3000
             LOCAL ORBITAL
          E( 1)=    0.3000
             APW+lo

       K=   0.00000   0.00000   0.00000            1
:RKM  : MATRIX SIZE  131LOs:  18  RKM= 6.50  WEIGHT= 1.00  PGR:
       EIGENVALUES ARE:
        -3.3889408   -1.6235194   -1.6235194   -1.6235194   -0.3974233
         0.7119423    0.7119423    0.7119423    0.8179885    0.8179885
         0.8179885    0.9074210    0.9074210    1.2656271    1.8362033

       ********************************************************

       NUMBER OF K-POINTS:          47
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