[CPMD-list] IONS+CENTERS.xyz and NFI

[François-Xavier Coudert]

Hi all,

Is there a reason why the comment line for every step written in 
IONS+CENTERS.xyz is blank, instead of containing the step number (like 
TRAJEC.xyz for example)? I don't think it's a big deal, and can 
sometimes be useful for postprocessing purpose.

Thanks,
FX


--- wannier_center.F.old   2005-11-01 23:26:01.000000000 +0100
+++ wannier_center.F       2005-11-24 17:51:25.000000000 +0100
@@ -144,7 +144,7 @@ c         WRITE(4,'(A)') '   <<<<<<  NEW
 C     write file "IONS+CENTERS" like in version 3.0
 C     change of format to XYZ
       WRITE(44,*) NAT+NSTATE
-      WRITE(44,*)
+      WRITE(44,*) NFI
       DO IS=1,NSP
         DO IA=1,NA(IS)
 cmb Set the ions according to WFCs reference and apply pbc