Printing Wannier properties using CP2K 2.4

Matt W 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 
versions.

You can generate a manual for your actual executable by running (in a 
directory where you want it to be dumped) 

$my_cp2k_executable --html-manual

so you are not at the mercy of differences between the latest online manual 
and your executable.

Matt

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.
>
> 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
>>>
>>
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