Printing Wannier properties using CP2K 2.4

Matt W MattWa... at
Mon Jul 1 11:54:05 UTC 2013


I think the print section for getting wannier function information has 
moved from %DFT%PRINT  (2.3 and before) to, possibly more logically, 
$LOCALIZATION%PRINT section in 2.4.


On Monday, 1 July 2013 11:04:38 UTC+1, JQ wrote:
> Dear all,
> May I check with you that is printing the Wannier related properties 
> (using CP2K 2.4, revision number 12829) still the same as in CP2K 2.3? I 
> have used the SAME input file (attached) for an energy calculation of a 
> water molecule. I manage to get the output files of Wannier related 
> properties (HOMO_centers, HOMO_spreads,locHOMO*cube and whks) on my local 
> computer (CP2K 2.3, revision number 12343) but not able to do so on a 
> computer cluster installed with CP2K 2.4. Thanks. 
> Regards,
> JQ
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