How to add external field using READ_FROM_CUBE subsection ?

jts2t... at gmail.com jts2t... at gmail.com
Mon Nov 20 12:32:33 CET 2017


Hi, Matt,
I know CP2K used multi-grid method to approximate the Gauss function. Did 
you distribute the grid point evenly in the 3-dimentinal space ?  How can I 
get the coordinate of the grid point from the output file of CP2K?

Thanks for your repply !

在 2017年11月20日星期一 UTC+8下午7:16:56,Matt W写道:
>
> Hi,
>
> you need to provide a valid cube file called '*pot.cube*' in the working 
> directory.
>
> If you write out a cube file using STRIDE 1 (for instance V_HARTREE_CUBE) 
> you can see the format - there are specifications on the web, too. The 
> number of grid points needs to correctly match the highest resolution grid 
> you are using.
>
> At the moment it is up to you to provide a correctly formatted file.
>
> Matt
>
> On Monday, November 20, 2017 at 8:20:10 AM UTC, jts2... at gmail.com wrote:
>>
>> Hello, every developer and researcher, 
>>
>> I want to add some external potential to my system, but what I have is 
>> the discrete value distributed in the space, so I have to use 
>> the READ_FROM_CUBE subsection. But the manual about this keyword is so 
>> unspecific and there is no example about this topic.
>>
>> Can anyone give some suggestions ? I will appreciate.
>>
>
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