[Pw_forum] Fermi enery

[Lorenzo Paulatto]

In data 03 agosto 2009 alle ore 18:44:51, MAHASIN ALAM  
<mahasinalam at yahoo.co.uk> ha scritto:
> Can any one tell me how to get the Fermi Energy from PWSCF (QE) result  
> files. Thank you.

You only get the fermi energy if you used smearing to define the  
occupations; it is somewhere in the output of pw.x, just a couple of lines  
over "total energy".

Otherwise, if you used fixed occupation you will get the energies of HOMO  
and LUMO orbitals (but only if nbands>nelec*2, otherwise LUMO would be  
impossible to compute)

If you have specified fixed occupations, I think there is neither the  
fermi energy nor the HOME and LUMO, but I could be wrong.

best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
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