[DFTB-Plus-User] DFTB+ Geometry Relaxation external socket

[Ben Hourahine]

Hello James,


apologies about the delay in replying. The socket interface is for use
with the external I-Pi code (https://github.com/i-pi/i-pi), which can
relax geometries, but is better known for advanced molecular dynamics
(various forms of path integral, replica exchange, ...). They provide a
few example scripts for DFTB+ (both the dftb_in.hsd and their own
input.xml files). We are currently working on a section for the recipes
document that shows this in use.


DFTB+ can also be used via the ASE software
(https://wiki.fysik.dtu.dk/ase/), which doesn't use the socket
interface, but instead via disc files.


For the geometry drivers built into DFTB+, did you get a chance to try
the LBFGS optimiser as this might be better for your case?


Regards


Ben


On 17/04/18 02:24, James A Charles wrote:
>
> Hello,
>
>
> I have been trying to relax ice crystals with DFTB+ and have tried the
> drivers included in DFTB+ without much luck. I was reading through the
> documentation and noticed Socket{} as a driver. What is the purpose of
> this? and is there an example of which external tools this works with? 
>
>
> Thanks,
>
> James 
>
>
>
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    University of Strathclyde, John Anderson Building,
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