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[Ronald Cohen <rcohen@ciw.edu>]

> When I try to do the patch you sent I get:
>
> patch <patchit
> patching file vtorho.F90
> patch: **** malformed patch at line 8: !   Accumulate sum over k 
> points for band, nonlocal and kinetic energies,
>
> Am I supposed to be using something other than patch?
>
>
> Thanks,
>
> 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 <http://www.gl.ciw.edu/%7Ecohen>
> rcohen@ciw.edu <mailto:rcohen@ciw.edu>
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