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

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

Attachment: input
Description: Binary data