Having come back to this problem, I see now the HOMO in the pdos output:
[\CODE]
DOS output goes to file dos_s.xy
dopro T
angproj 0
homo eval no. 38 energy (eV)= -12.3896591716081
homo eval no. 37 energy (eV)= -14.2213952972052
au extrm -0.706409235472445 -0.338897291334260
ev extrm -19.2213952972052 -9.22139529720522
no. electrons in energy range 75.00
integrated PDOS 3.74
DOS output goes to file dos_p.xy
dopro T
angproj 1
homo eval no. 38 energy (eV)= -12.3896591716081
homo eval no. 37 energy (eV)= -14.2213952972052
au extrm -0.706409235472445 -0.338897291334260
ev extrm -19.2213952972052 -9.22139529720522
no. electrons in energy range 75.00
integrated PDOS 0.64
DOS output goes to file dos_d.xy
dopro T
angproj 2
homo eval no. 38 energy (eV)= -12.3896591716081
homo eval no. 37 energy (eV)= -14.2213952972052
au extrm -0.706409235472445 -0.338897291334260
ev extrm -19.2213952972052 -9.22139529720522
no. electrons in energy range 75.00
integrated PDOS 70.25
[\CODE]
agrees with the evaluation of the MO's in the scf calculation. MO 38 is at -0.455au and the pdos output says -12.3896591716081 eV, which is the same.
My problem now however, is that these numbers for the HOMO do not agree with the value given earlier in the output:
[code]
Non-variational initial energy
------------------------------
Total energy = -548.336437
1-e energy = -1742.723191
2-e energy = 796.012396
HOMO = -0.555745
LUMO = -0.413072
[\code]
Furthermore, when plotting the dos, though the total number of electrons is correct, the output is pretty surprising. It shows a HOMO-LUMO gap (the difference between MO 38 and MO 39) of 6.1eV. There is agreement between the scf output (the list of vectors and occupations) and the pdos output, but surely this cannot be correct?
Any experience or advice would be extremely welcome, I'm very confused at this point!
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