[Pw_forum] highest occupied state
stefano de gironcoli
degironc at sissa.it
Wed Jul 27 11:05:47 CEST 2016
Dear ZARA (or NBSH, WBR, NN ?)
as mentioned in some of the other answers you need to find the shift
of the average electrostatic potential (the internal reference of the
calculation) to the vacuum level.
If your system is 0 dimensional then the assume_isolated option may
In particular the 'martyna-tuckerman' (or 'm-t' or 'mt') should work
check G.J. Martyna, and M.E. Tuckerman,"A reciprocal space based
method for treating long range interactions in ab-initio and
force-field-based calculation in clusters", J.Chem.Phys. 110, 2810 (1999).
The zero of the potential is set to the vacuum level so the printed
eigenvalue is directly what you want. Be careful if the HOMO becomes
positive as this indicates the state is not bound and the correction has
An alternative also working for different geometries is the
electrostatic embedding implemented in the environ module and developed
by Oliviero Andreussi and co-workers .
On 26/07/2016 17:45, ZARA NBSH wrote:
> Dear users,
> I would like to calculate the highest occupied state energy of a
> nano-structure with respect to the vacuum level.
> I took vacuum about 20A, if I increase the vacuum the total energy and
> gap do not change but the highest occupied and the lowest occupied
> states will be shifted up with a same amount.
> I can't understand the meaning of this energy shift,
> how can I calculate these energy respect to the vacuum level?
> I really appreciate your help in advance.
> Teran uni
> Pw_forum mailing list
> Pw_forum at pwscf.org
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