The ABINIT Users Mailing List ( CLOSED )

[Ronald Cohen <rcohen@ciw.edu>]

Thank you very much. I would like to input a DEN file rather than the  
wavefunction file, since I want to do all the calculations for fixed  
density.
If I do this:

# alpha-quartz

ixc      17

iscf     5
tolwfr   1.0d-20
nstep    00
ecut     100.0

then I think it does not read in the DEN file, and I get a kinetic  
energy of 274.6045104
the correct self-consistent number is 69.14431481.

If I set iscf to -3, it seems to read in DEN, and also gives a KE of   
274.604510, which is strange that it is the same number after reading  
the DEN file as not, but in any case both are wrong. The code does  
not print this KE out normally in these cases--I had to add a print  
of results%ek which apparenttly didn't work. Note that the output  
from the latter -3 run shows:

kpt#   7, nband= 25, wtk=  0.07407, kpt=  0.3333  0.3333  0.5000  
(reduced coord)
************************************************************************ 
********
************************************************************************ 
********
************************************************************************ 
********
**********

,Min el dens=  3.5067E-02 el/bohr^3 at reduced coord.  0.9111   
0.9889  0.9375
,   next min=  3.5067E-02 el/bohr^3 at reduced coord.  0.9222   
0.0111  0.7292
,Max el dens=  2.2724E+00 el/bohr^3 at reduced coord.  0.0000   
0.0000  0.3333
,   next max=  2.2724E+00 el/bohr^3 at reduced coord.  0.0000   
0.0000  0.6667


so this is not working. the DEN here is from a converged calculation  
with more k-points.

Ron


On Jun 12, 2007, at 9:12 AM, Xavier Gonze wrote:

> 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

Ronald Cohen
Geophysical Laboratory
Carnegie Institution of Washington
http://www.gl.ciw.edu/~cohen
rcohen@ciw.edu


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