[CP2K-user] Reading in E-field

Matt W mattwa... at gmail.com
Fri Oct 30 19:35:43 UTC 2020

Partial answer. The section you refer to allows a time varying field to be 
applied during a real time propagation time-dependent DFT simulation. I 
think (i.e. am not sure) that the polarization keyword is still active and 
a spatially constant E field in that direction is applied at each time 
step. I am surprised it parses your cube file correctly.

If you want to apply a complicated E field that does not vary in time you 
could try the external potential file that does allow a cube to be given. 
The grad of this would be the E field you want. This is not time varying 


On Friday, October 30, 2020 at 3:51:38 PM UTC gr... at gmail.com wrote:

> Thank you for posting my question here. I hope someone knows the answer!
> On Friday, 30 October 2020 at 01:18:27 UTC-4 Rashid Rafeek V Valappil 
> wrote:
>> Dear all,
>> The following question regarding CP2K came up in the new mattermodeling 
>> stackexchange <https://mattermodeling.stackexchange.com/>:
>>> I have figured out a way to input a custom electric field in a .cube 
>>> format, but I am not sure I am doing it in the proper way. Currently my 
>>> file contains information for the magnitude of the electric field at every 
>>> point, but I would expect that instead of one file, three should be read in 
>>> with each file corresponding to the electric field components. Can someone 
>>> please help me figure out which is the proper implementation?
>>> I have attached my input file and a portion of the E-field cube file.
>> The question and the inputs are in this link: 
>> https://mattermodeling.stackexchange.com/q/3660/85
>> I think the community here would know the answer to this question.
>> Thanks,
>> Rashid Rafeek.
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