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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
begin:vcard fn:Ronald Cohen n:Cohen;Ronald org:Carnegie Institution of Washington;Geophysical Laboratory adr:;;5251 Broad Branch Rd., N.W.;Washington;DC;20015;USA email;internet:cohen@gl.ciw.edu tel;work:2024788937 x-mozilla-html:FALSE url:http://www.gl.ciw.edu/~cohen version:2.1 end:vcard
- non self-consistent kinetic energy, Ronald Cohen, 06/12/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Xavier Gonze, 06/12/2007
- RE: [abinit-forum] non self-consistent kinetic energy, Allan, Douglas C Dr, 06/12/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Ronald Cohen, 06/13/2007
- RE: [abinit-forum] non self-consistent kinetic energy, Allan, Douglas C Dr, 06/13/2007
- Re: RE: [abinit-forum] non self-consistent kinetic energy, Pawel Scharoch, 06/13/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Ronald Cohen, 06/14/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Fabien Bruneval, 06/14/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Ronald Cohen, 06/15/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Ronald Cohen, 06/14/2007
- Re: RE: [abinit-forum] non self-consistent kinetic energy, Pawel Scharoch, 06/13/2007
- RE: [abinit-forum] non self-consistent kinetic energy, Allan, Douglas C Dr, 06/13/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Xavier Gonze, 06/18/2007
- Message not available
- Re: How to obtain 5.4.2, Xavier Gonze, 06/19/2007
- Message not available
- Re: [abinit-forum] non self-consistent kinetic energy, Ronald Cohen, 06/13/2007
- RE: [abinit-forum] non self-consistent kinetic energy, Allan, Douglas C Dr, 06/12/2007
- Re: [abinit-forum] non self-consistent kinetic energy, Xavier Gonze, 06/12/2007
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