Re: [Wien] Best RKmax
A comment: I'm not familiar with your increase RKmax until the "energy start to increase again". From what I have seen or read, you want to increase RKmax until the "parameter you are interested in has converged". That parameter might be total energy, EEL spectrum intensity, or another parameter. For example, you might want to refer to Figure 1(b) in [1]. In the figure, it can be seen that the total energy decreases rapidly as RKmax increases from about 3.5 to 5.5 (i.e., has not converged). However, it can be seen that the total energy has converged at about -302.5 Ry for RKmax above 5.5. From this, they choose a suitable value of 7 for RKmax. I suspect because RKmax of say 6 was too close to the transition in energy (between non-convergence and convergence) and the slight increase in accuracy of the energy for RKmax greater than 7 looks like it was not worth the additional time needed to perform the calculations (i.e., the shown increase in "time per scf cycle"). [1] R. J. Nicholls and A. J. Scott, Practical approaches to the accurate modelling of EELS edges using density functional theory, J. Phys.: Conf. Ser. 126, 012038 (2008). http://dx.doi.org/10.1088/1742-6596/126/1/012038 On 3/6/2015 6:43 AM, hannan.sa...@uv.es wrote: To determine the suitable size of the basis set for the case that I'm calculating. Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: Hello I'm using the last version of WIEN2k. And it is explained in the user guide that the best value of RKmax can be obtained by starting from the recommended minimal value and then increasing it in steps of eg. 0.5 until we get the point at which the energy start to increase again as a function of the used RKmax values. Also we have to note that the value of RKmax cannot be set arbitrarily large and can't be lager than 11. So my question is if I reached this value(Rkmax=11) and still don't have the expected behavior of the energy(the energy doesn't start to increase again)? can I use values larger than 11 in that case? Best regards Hannan ___ 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
Re: [Wien] Best RKmax
To determine the suitable size of the basis set for the case that I'm calculating. Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: > Hello > > I'm using the last version of WIEN2k. And it is explained in the user > guide that the best value of RKmax can be obtained by starting from the > recommended minimal value and then increasing it in steps of eg. 0.5 > until we get the point at which the energy start to increase again as a > function of the used RKmax values. Also we have to note that the value > of RKmax cannot be set arbitrarily large and can't be lager than 11. So > my question is if I reached this value(Rkmax=11) and still don't have > the expected behavior of the energy(the energy doesn't start to increase > again)? can I use values larger than 11 in that case? > > Best regards > Hannan > > ___ > 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 > -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
Re: [Wien] Best RKmax
Yes, you can increase RKmax as far as you want. The question is: why would one want to do that ? On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote: Hello I'm using the last version of WIEN2k. And it is explained in the user guide that the best value of RKmax can be obtained by starting from the recommended minimal value and then increasing it in steps of eg. 0.5 until we get the point at which the energy start to increase again as a function of the used RKmax values. Also we have to note that the value of RKmax cannot be set arbitrarily large and can't be lager than 11. So my question is if I reached this value(Rkmax=11) and still don't have the expected behavior of the energy(the energy doesn't start to increase again)? can I use values larger than 11 in that case? Best regards Hannan ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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
