[Pw_forum] dos

[Lorenzo Paulatto]

> dear all
> after such considerable discussion my problem to project dos to molecular
> (not atomic) orbital (specially antibonding ) has not solved. Please  
> anyone explain to me.

Ok, let's review your original questions:

> How can I project dos to molecular orbital?

You cannot, there are no molecular orbitals defined in Quantum-Espresso.  
Implementing it is probably far from trivial, as molecular orbitals are  
not easy to define in the plane-wave formalism.

> what is the importance of nbnd in calculations for dos?

Only the bands that have been computed can be included in the DOS. If you  
want the DOS to be accurate well above the Fermi enegy, take care to  
include enough bands either directly in the scf calculation or doing an  
nscf calculation with more bands after the scf has completed.


> and for plottingdos or pdos, if the fermi energy is assumed to be zero  
> automatically by program?

No, it is not. You can get the Fermi energy (in eV) directly from the  
output of the scf calculation, if you are not using smearing you will get  
HOMO and LUMO energies instead.

> thanks

you're welcome

regards


-- 
Lorenzo Paulatto
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