[Pw_forum] forcing the occupancy of Fe d orbitals

Gianluca Giovannetti gianluca.giovannetti at gmail.com
Wed Aug 25 08:56:32 CEST 2010

Dear All,

i`m performing self-consistent calculations on FeSe in some magnetic
structure as for example the Stripe-type.

once the converge is reached i have calculated the total energy and looking
at the ldos i have the numbers corresponding to the occupancies of d
orbitals (z2-r2,xy,xz,yx,x2-y2).

suppone now i want to increase slightly the occupancy of a given d orbital
and increase (of the same amount for example) the occupancy of another d
orbital and look again to the total energy performing the self-consistent

can i do somehow in Quantum Espresso?

thank you.


Gianluca Giovannetti
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