How to add external field using READ_FROM_CUBE subsection ?

Marcella Iannuzzi marci... at
Mon Nov 20 13:08:15 UTC 2017


as Matt already said, a cube file printed out by cp2k contains these 


On Monday, November 20, 2017 at 12:32:34 PM UTC+1, jts2... at wrote:
> 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 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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