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non self-consistent kinetic energy


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  • From: Ronald Cohen <rcohen@ciw.edu>
  • To: forum@abinit.org
  • Subject: non self-consistent kinetic energy
  • Date: Tue, 12 Jun 2007 08:36:13 -0400

I am trying to figure out how to get ABINIT to compute and print the kinetic energy that corresponds to a given input charge density, generated with a different k-point set. This is needed to correct QMC results. It is important to do this without going self-consistent again.With iscf=-3 I get a total energy, but not the kinetic energy. In fact, if I print results%ek in the code it is zero. Setting nstep to 0 or 1 seems to give nonsense with iscf>0.

Ronald Cohen


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