As a follow up, can I request a little more information comparing the New and Old setrmt algorithms perhaps in a FAQ. I just noticed a very large difference between them for bulk LaAlO3, e.g.
Old: atom Z RMT-max RMT 1 8.0 1.77 1.77 2 13.0 1.77 1.77 3 57.0 2.50000 2.50000 New atom Z RMT-max RMT 1 8.0 1.95 1.95 2 13.0 1.60 1.60 3 57.0 2.50000 2.50000 I assume that the New algorithm is better and this is "right", but it would be helpful to know why O is now being chosen so much larger than Al, more like the relative atomic radii On Thu, Jun 27, 2013 at 1:47 PM, Peter Blaha <[email protected]> wrote: > I've updated http://www.wien2k.at/reg_user/faq/rkmax.html > > Maybe it helps if I put a link in w2web in the initialization section next to > the > RKmax input/editing ? (But which experienced user is using w2web for > intialization ?) > > > Am 27.06.2013 16:49, schrieb Stefaan Cottenier: >> >> One week ago, a two-question survey was posted on this mailing list. >> Here comes the result and a discussion/interpretation of the data. >> >> The goal of the survey was to collect quantitative information on the >> following hypothesis: >> >> "In the transition from code development to code usage, inevitable some >> awareness and knowledge about fine (?) details gets lost. Developers tend to >> think that users know >> more than they actually do. While users tend to think that there are less >> hidden subtleties than there actually are. It might well be that grey >> intermediate area of >> supposed/lacking knowledge is far larger than either of both parties thinks >> it is." >> >> The discussion of one week ago about the relation between RKmax and Rmt >> offered an opportunity to collect some data to examine this hypothesis. The >> topic was one about >> which an experienced user could think: "You can't use wien2k properly if you >> don't know this." While a 'general user' could think: "I can survive without >> this." >> >> 34 people filled out the survey. Less than the 100 I hoped for, but >> nevertheless sufficient for meaningful conclusions. The results can be found >> for a while at >> https://dl.dropboxusercontent.com/u/10829484/Results%20RKmax%20survey.pdf >> (attachment too large for this list). >> >> 1/3 of the respondents say they could have given the right answer on the >> RKmax question themselves. 2/3 say this was new for them. As one can expect >> that users who have no >> clue at all about the topic are less >> likely to take part in the survey, it seems fair to conclude that 75% or >> more of the wien2k community was not aware about this RKmax issue. A >> number that might surprise some people. >> >> Whereas the first question of the survey roughly probes 'understanding', the >> second question of the survey asked about 'experience' (measured as the >> amount of years someone >> has been using wien2k). Slightly less than one half of the respondents were >> relatively new users (<3y), the other half were quite to very much >> experienced (>3y, >7y). It is >> interesting to correlate the answers on both questions in a >> knowledge-vs-experience graph (3th page of >> https://dl.dropboxusercontent.com/u/10829484/Results%20RKmax%20survey.pdf ) : >> >> It is reassuring to observe in this correlation that roughly spoken >> understanding seems to increase as a function of experience (or time). >> Nevertheless, even in the >> category of the most experienced users (>7y), there are still almost twice >> as many who were not aware of the RKmax issue than those who were (26% vs. >> 15%). >> >> This is only a rough observation, that does not pretend to be a >> statistically significant scientific study. It does point to a trend, >> however. >> >> The bottom line: is there anything all of us, as a community, can do to >> improve the knowledge transfer towards 'general users'? Feel free to discuss >> this on this mailing >> list, and in particular, to post suggestions. >> >> Stefaan >> >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html > > -- > ----------------------------------------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: [email protected] > ----------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
