[Wien] structure relaxation query for phonopy calculations

[Stefaan Cottenier]

For phonons, it is important to have very precise forces. The precision of forces depends on the basis set size (rkmax). You can test for a much smaller supercell how large rkmax needs to be in order to have sufficiently precise forces, and then use immediately that rkmax for your large system.

Stefaan

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Van: Wien [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 21:25
Aan: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Onderwerp: Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

Thank you very much Sir,

My last query is: In the SrTiO3 exercise Peter Sir used rkmax 6 while for band structure rkmax 6 for SrTiO3 is less (sorry, I missed that exercise otherwise I wanted to put it here).

So, does the rkmax in phonopy has the same importance as in the band structure?
My system is complex (188 Atoms) so rkmx 7 will be much computational time demanding!!
Is it okay if I use rkmax 6 for my case (cubic perovskite).


Thank you very much again!!

Kind regards

Chin S.


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