[QE-users] Forcing order of degenerated states

[Antoine Jay]

Dear users,
I would like to observe the evolution of a given electronic state as a function of the cell parameter (2 Si-atoms cell).
The problem is that the electronic state observe is the sp3, which is 4 times degenerated.
This implies that, between 2 scf calculations at different cell parameter, the order of these 4 electronic states is totally random.
As a consequence, the post-processing visualization of one electronic state (pp.x with plot_num=7 and kband=2 for example)
does not return always the same orientation of the sp3 bond.

Question: is there a way to preserve the order of these 4 degenerated states between different calculations despite their equal energy,
such that kband=2 is always the same one?

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Antoine Jay                                       LAAS-CNRS
ajay at laas.fr                       7, Avenue du Colonel Roche                         
(+33)5 61 33 79 56        BP 54200, 31031 Toulouse cedex 4         
Equipe M^3               Modélisation Multi-niveaux des Matériaux  
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