Printing Wannier properties using CP2K 2.4
gohjin... at gmail.com
Mon Jul 1 14:52:47 CEST 2013
Thank you. It is working fine for the version 2.4 after I include the
The section FORCE_EVAL%DFT%PRINT%LOCALIZATION is available on the manual of
version 2.4 and I thought the method of printing still remain the same.
On Monday, July 1, 2013 2:54:05 PM UTC+3, Matt W wrote:
> 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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