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[Ronald Cohen <rcohen@ciw.edu>]

Yes, exactly. That is what I want to do! So far I have not been able to 
see how to do so.

Sincerely,

Ron




Allan, Douglas C Dr wrote:
> Dear Xavier and Ron,
>
> My reading of Ron's question suggests that he wants a kinetic energy
> corresponding with a given charge density that was generated with
> wavefunctions at k-points different from the new set.  That is, he does
> not have input wavefunctions for the case of interest, he needs to
> compute them.  If I am right, then he needs to read the charge density
> in and then do a non-self-consistent calculation that is iterated to
> convergence in the wavefunctions.  The resulting kinetic energy should
> be what he seeks.  I no longer know the proper iscf to achieve this.
> Note that he is not going self-consistent again, but he is iterating to
> convergence in the wavefunctions.  This should be possible for any
> desired k-point grid whether it makes sense as a self-consistent special
> points grid or not.  It is the same method one uses to compute a
> bandstructure given a charge density.
>
> Best regards,
> Doug  
>
> -----Original Message-----
> From: Xavier Gonze [mailto:gonze@pcpm.ucl.ac.be] 
> Sent: Tuesday, June 12, 2007 9:12 AM
> To: forum@abinit.org
> Subject: Re: [abinit-forum] non self-consistent kinetic energy
>
> Dear Ron,
>
> On 12 Jun 2007, at 14:36, Ronald Cohen wrote:
>
>   
> > 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
> >     
>
> Well, I would have said that you have to activate evaluation of the
> energy components by the routine energy.F90 (you might have a look at
> the header of that routine), which corresponds to nstep=0 . In this
> case, the energy is evaluated directly from the input wavefunctions.
> Moreover, there is a test case : Test v1#89 (some of the datasets).  
> So, I am a bit surprised
> to see that nstep 0  gives nonsense for you. Could you send the input
> file ?
>
> Best regards,
> Xavier
>
>   
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