The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

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