BigDFT

Non-orthorhombic cells

Asked by David Tompsett

Dear Developers,

Are there any plans to implement non-orthorhombic unit cells in the code? This would significantly expand the problems that can be tackled.

Thanks,
David.

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Luigi Genovese (luigi-genovese) said : 		#1

Hi David,

thanks for your message.
Indeed, the technology to treat non-orthorhombic cells withing BigDFT is ready and has been tested, particularly for what concerns the Poisson Solver.
We are about to start the inclusion of these techniques in the code, and we plan to release that for 1.8.x series.
However, as our present research is focussed on orthorhombic cell systems, nothing can be promised at present for what concerns the timeline.
With some luck, the release could come during 2014.

Clearly, we are open for collaborations: in case you have specific needs which might benefit from wavelet basis set for non-orthorhombic supercells, and you have some effort to dedicate to development and testing, we will be glad to rediscuss priorities.

Do not hesitate in contacting us should you need further information.

With many thanks

Luigi

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