Thank you Laurence, I was a bit worried because the FAQ you linked also says: "Of course you should use identical Mg+O spheres for MgO and Mg(OH)2 for consistency", so I was not 100% sure if keeping the same maximum K- vector Kmax is enough.
Should I also increase lmax and lvns for the larger spheres somehow? Or would you keep it the same for small and large N spheres? Best regards Pavel On Wed, 2021-04-07 at 15:33 -0500, Laurence Marks wrote: > Have a look at http://www.wien2k.at/reg_user/faq/rkmax.html. If (say) > with an RMT for the N of 1.6 a RKMAX of 6.5 is good enough, then when > you reduce the RMT to 1.3 you can reduce the RKMAX to 6.5*1.3/1.6 = > 5.28. This will not give you precisely the same relative convergence, > but is close. > > Another way is to say that an RKMAX of 7 is "OK" for RMTs of 2.0, an > RKMAX of 3 for RMTs of 0.5, then interpolate using a straight line. > This is similar. > > On Wed, Apr 7, 2021 at 3:24 PM Pavel Ondračka > <pavel.ondra...@email.cz> wrote: > > Dear Wien2k mailing list, > > > > I have a series of TiN and TiON amorphous-like structures where I > > have > > some large differences in spheres sizes for N atoms. In most of the > > structures the smallest N sphere is around 1.6-1.7, however in some > > I > > have few N atoms with 1.3 (the structures should be OK, this much > > smaller size is due to some rare local configuration which would > > correspond to something like N split interstitial in crystalline > > structure). > > > > My goal is to calculate core electron binding energies of N1s > > levels > > of > > many atoms in the structures (at least 200 core-hole calculations) > > and > > I need to be consistent over different structures in the series. > > > > So usually I would just check what is the smallest N sphere size in > > the > > whole set, and force it for all N atoms in all structures and than > > use > > the identical RKmax for all structures, just to be sure I'm > > consistent. > > This is unfortunatelly not very efficient with respect to the > > calculation speed as I have quite large cells (around 150 atoms). > > Is > > there another way how can I save some CPU time and keep the > > consistency? > > > > I was for example thinking if I can force somehow two different N > > sphere sizes (one for the N split intestitial, which I have usually > > just one in the whole cell and one larger for the rest of N atoms), > > than I would have consistent sphere size for the rest of N atoms in > > the > > series and I could change the RKmax to keep the same largest K- > > vector > > which should be enough to guarantee consistency for all N atoms > > expect > > the split interstitials (but I don't care that much about them). > > However as far as I understand this is not possible? > > > > Any ideas would be appreciated. > > > > Best regards > > Pavel Ondracka > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CmcMwWJhVAKhTUEoDt5KIyqaJX5T80I6NHismOuUzcHH0sD9lAytg75A7qoRWwzDI3sKJg$ > > > > SEARCH the MAILING-LIST at: > > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CmcMwWJhVAKhTUEoDt5KIyqaJX5T80I6NHismOuUzcHH0sD9lAytg75A7qoRWwypwEJ3kA$ > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html