Thank you very much Sir, I got it now!
On Friday 26 January 2018, 2:19:45 AM IST, Stefaan Cottenier
<[email protected]> wrote:
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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
===================
Van: Wien [mailto:[email protected]]Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 21:25
Aan: A Mailing list for WIEN2k users <[email protected]>
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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