Printing Wannier properties using CP2K 2.4

JQ gohjin... at gmail.com
Mon Jul 1 14:52:47 CEST 2013


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.

JQ

On Monday, July 1, 2013 2:54:05 PM UTC+3, Matt W wrote:
>
> Hi,
>
> 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.
>
> Matt
>
> 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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130701/6155b27f/attachment.html>


More information about the CP2K-user mailing list