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 calculation. can i do somehow in Quantum Espresso? thank you. cheers, Gianluca Giovannetti -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100825/b4a62ba8/attachment.htm