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--- dfgather.F90_old	2020-09-16 17:19:18.000000000 -0600
+++ dfgather.F90	2020-09-16 17:19:21.000000000 -0600
@@ -27,6 +27,11 @@
   ! loop over q-points
       Do iq = 1, nqpt
          tq0 = tqgamma (iq)
+
+        call genfilname(basename='X0', bzsampl=bzsampl,&
+         & acont=input%xs%tddft%acont, nar= .not. input%xs%tddft%aresdf,&
+         & tord=input%xs%tddft%torddf, markfxcbse=tfxcbse, iqmt=iq, filnam=fnchi0)
+     
      ! calculate k+q and G+k+q related variables
          Call init1offs (qvkloff(1, iq))
      ! size of local field effects
@@ -54,6 +59,12 @@
                call mpi_bcast(chi0hd,3*3,MPI_DOUBLE_COMPLEX,iproc,mpi_comm_world,ierr)
 #endif
                if(rank.eq.0.or.(firstinnode.and. .not.input%sharedfs))then
+                 if (iw == wpari) then
+                   print *, 'procs=', procs
+                   print *, 'rank=', rank
+                   print *, 'iq=', iq, '/', nqpt
+                   print *, 'fnchi0=',trim(fnchi0)
+                 end if
                Call putx0 (tq0, iq, iw, trim(fnchi0), '', chi0, chi0wg, &
               & chi0hd)
               endif