Using Siesta with i-PI

Vidushi Sharma

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May 6, 2019, 1:08:00 AM5/6/19

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Hello,

I'm interested in using Siesta with i-PI (http://ipi-code.org). According to the i-PI website, Siesta provides an out-of-the-box interface to use i-PI (see http://ipi-code.org/resources/tutorials/), but I wasn't able to find concrete information about how to get started with this in both the i-PI as well as Siesta documentation. Where is this described in the documentation and/or the Siesta distribution?

Additionally, how do I gain access to the VirtualBox image referred to on the i-PI website?

Thank you!

Michele Ceriotti

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May 6, 2019, 8:59:36 AM5/6/19

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You should be able to get the image on https://www.dropbox.com/s/ub1p2zuttxdj7v1/PI16-VBOX.zip?dl=0

Unfortunately I have never used myself SIESTA with i-PI so I don't have an example. Try and see if there's one example in the website of SIESTA,

and/or coordinate with Siesta developers to create one. I'd be glad to include a proof-of-principle example in the i-PI folder if you make one.

Sorry not to be able to help more.

Michele

Mariana Rossi

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May 29, 2019, 5:03:17 AM5/29/19

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Dear Vidushi,

From Siesta 4 on, it is indeed possible to use i-PI with it out of the box (sorry for the late reply here!).

"See Util/Sockets for examples of the f90 socket interface,

Util/SiestaSubroutine for examples of the server operation (including
via sockets) and Tests/i-pi-test for a simple test of interoperability
with i-PI."

If you need examples, we are using it at the moment and it works except for a "hanging" of Siesta upon termination of i-PI that is happening in some cases (Siesta fails to die). This does not have any effect on the simulation results though. We are working on that. If you need more examples please let me know.