How to add external field using READ_FROM_CUBE subsection ?
marci... at gmail.com
Mon Nov 20 14:08:15 CET 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 gmail.com 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：
>> you need to provide a valid cube file called '*pot.cube*' in the working
>> 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.
>> 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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