Printing Wannier properties using CP2K 2.4
MattWa... at gmail.com
Mon Jul 1 15:10:09 CEST 2013
Hmm. Perhaps the older syntax still pertains to the released / older 2.4
You can generate a manual for your actual executable by running (in a
directory where you want it to be dumped)
so you are not at the mercy of differences between the latest online manual
and your executable.
On Monday, 1 July 2013 13:52:47 UTC+1, JQ wrote:
> Hi Matt,
> Thank you. It is working fine for the version 2.4 after I include the
> section FORCE_EVAL%DFT%LOCALIZE%PRINT
> 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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