[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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