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

[Axel Kohlmeyer]

On Thu, 24 Nov 2005, [UTF-8] François-Xavier Coudert wrote:

FX> Hi all,

hi,

thanks for the patch. it had already been changed
accordingly in the development tree a while ago.

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

indeed. let us know, if you have further suggestions.

best regards,
    axel.


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

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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