You cannot expect "unique" answers. All this may depend on the system AND on the properties you are interesting.
Adding RLO: There is a good reason why N (NO) is the "default" for initso. RLOs are mainly usefull for elements with semicore p-states ( do you have them ??) and for TOTAL ENERGIES. EMAX in case.in1: This is similar as above: For a bandstructure or DOS emax=5 will be sufficient in most cases. For E-tot (volume optimization, or comparison of two structures) it may not be enough. Emax in case.inso is only for "printint" (or DOS). In the end it is always the same: TEST it yourself for your specific system and propertiy. Am 29.02.2012 13:23, schrieb Vinayak Mishra: > Dear WIEN 2K users and Dr Blaha, > > I am a regular WIEN2K user. Off late I have started doing spin orbit (SO) > calculation of an element. And I want some small confirmation here. > > For this I have done the normal SR calculation. After this, in order to > include SO effect I invoke the command initso_lapw and generate the case.inso > file by agreeing for > default settings for ecverything except when it asks to "Add RLO for NONE, > ALL, CHOOSE elements ? (N/a/c)" and for this I select "a". This is how I > created inso file. And at the > same time I observed that in the case.in1 file emax has changed from default > 2.5 to 5. This is the default setting for initso_lapw. Now in order to run SO > calculation I invoke the > command run_lapw -so -ec 0.00001. And this is how I did the calculation at > one particular value of emax. Now I am not very clear that if I have to > include large spin orbit effect > (more than 5 Ry, for which maximum recommended value is 10 Ry), should I > change the emax in case.in1 file only or in case.inso file also as I guess > emax in case.inso file is for > printing purpose only.If not so then what is its purpose. > > I am really sorry for bothering but I just want to confirm this before going > ahead. > > Thank you very much in advance for your attention and time. > > V. Mishra > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------