[Wien] Kinetic Energy for a subset of bands
Elias Assmann
elias.assmann at gmail.com
Fri Jun 19 17:57:53 CEST 2015
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Hello,
As explained in the UG, one can get the total Kohn-Sham kinetic energy
T_S using the KCX switch of lapw0.
Is it also possible to get the KS kinetic energy corresponding to a
subset of bands (or an energy range)? (To be precise, the kinetic
energy of orbital i
<f_i| -hbar^2/2m nabla^2 |f_i>
summed over a specified range of i rather than all occupied bands.)
It seems this might be possible by imposing a different Fermi energy,
and taking the difference in :EKIN between two calculations. Is this
feasible? If yes, how to do it technically?
Elias
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