BigDFT

Non-orthorhombic cell support in Poisson solver routine

Asked by Kristians Kacars

Hi!

I read that there have been plans to implement support for non-orthorhombic cell systems in the Poisson solver routine.

Is the non-orthorhombic system support available, and if not, is there a timetable for when it will be available?

Thanks,
Kristians

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Luigi Genovese
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Best Luigi Genovese (luigi-genovese) said : 		#1

Yes the support for non-orthorhombic cells is already available in the Poisson Solver.
What is still missing is the calculation of the kinetic energy in the DFT treatment for non-prthorhombic cells.
But if you are interested in the non-prthorhombic cells for the Poisson solver only, the functionality is available.
Do not hesitate
Best
Luigi

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Kristians Kacars (kristiansk) said : 		#2

Thanks Luigi Genovese, that solved my question.