Printing Wannier properties using CP2K 2.4
MattWa... at gmail.com
Mon Jul 1 13:54:05 CEST 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.
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