[Wien] Lithium 1s energy

[Stefaan Cottenier]

Look in the scf-file what the converged energy of Li-1s is on the 
crystal energy scale, e.g. for simple bcc Li:

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Li
          OVERALL ENERGY PARAMETER IS    0.3182
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=    0.5110
             APW+lo
          E( 0)=   -2.7400  <===============================
             LOCAL ORBITAL
          E( 1)=    0.5490
             APW+lo

       K=   0.04762   0.04762   0.04762            1
:RKM  : MATRIX SIZE   48LOs:   5  RKM= 5.96  WEIGHT= 8.00  PGR:
       EIGENVALUES ARE:
        -2.8610093    0.4721319
       ********************************************************

Now plot the DOS with a fine E-grid only in that region:

 -2.60 0.0001 -2.800 0.003   EMIN, DE, EMAX, Gauss-broadening(>de)

Probably your Li-1s peak is just so narrow that you miss it on a 
regular, coarse DOS plot (actually, for such narrow peaks plotting the 
DOS makes not much sense. You now from the scf-file that the sharp peak 
will be at -2.74).

Stefaan