The ABINIT Users Mailing List ( CLOSED )

[Ronald Cohen <rcohen@ciw.edu>]

I installed your patch and and ran your input file, and it does not  
give the correct energy. the kinetic energy of the self consistent  
cycle is 40.38210489 with my pseudopotentials, and in the dataset 2  
it gives 12.42861736 .

Ron

On Jun 18, 2007, at 10:28 AM, Xavier Gonze wrote:

> Dear Ron,
>
> As far as I can judge, I have succeeded to output it by the  
> modifications of the routine vtorho
> attached below.
> And I have attached also an input file, derived from the one you  
> sent me
> (ecut and some other input variables have been modified for speed ;  
> I have two datasets, one for self-consistent, then
> non-self-consistent run ; ixc has been set to 1 - also in the psps).
> For dataset 2 , the kinetic energy is written in the log  file (not  
> in the output file), see line 1209 :
>
> -5.9182E-01 -5.9182E-01 -5.3070E-01 -5.3070E-01
>   vtorho : kinetic energy=    40.81174384327724
>   afterscfloop : fred=    0.000000000000000         0.000000000000000
>
> Take the last printed value (it is incremented after each k point).
> In the official ABINIT version v5.4.3, I will make the output nicer.
>
> Please, test carefully, to be sure everything is coherent ...
>
> Best regards,
> Xavier
>
>
>
> On 13 Jun 2007, at 03:34, Ronald Cohen wrote:
>
> > Yes, exactly. That is what I want to do! So far I have not been  
> > able to see how to do so.
> >
> > Sincerely,
> >
> > Ron
>
> Modifications as for v5.4.2 (should be OK with v5.3.x also,  
> provided you find the
> correct location).
>
> --- orig/src/18seqpar/vtorho.F90
> +++ mod/src/18seqpar/vtorho.F90
> @@ -1094,7 +1094,7 @@
>      enlnk(1+bdtot_index : nband_k+bdtot_index) = enl_k(:)
>     end if
> -   if(iscf>0)then
> +   if(iscf>0 .or. iscf==-3 )then
> !   Accumulate sum over k points for band, nonlocal and kinetic  
> energies,
> !   also accumulate gradients of Enonlocal:
>      do iband=1,nband_k
> @@ -1110,6 +1110,9 @@
>        end if
>       end if
>      end do
> +!DEBUG
> +    write(6,*)' vtorho : kinetic energy=',energies%e_kinetic
> +!ENDDEBUG
>     end if
>     deallocate(eig_k,ek_k,grnl_k,occ_k,resid_k,ylm_k,zshift)
>     if (psps%usepaw==1) then
>
> <input>

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


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FN:Ronald Cohen
ORG:Carnegie Institution of Washington;
EMAIL;type=INTERNET;type=WORK:rcohen@ciw.edu
EMAIL;type=INTERNET;type=HOME;type=pref:cohen@gl.ciw.edu
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