Thank you very much Le lun. 15 oct. 2018 à 17:04, Laurence Marks <[email protected]> a écrit :
> The only difference is that with -min the run** code will switch from MSR1 > to MSR1a, minimize, then switch back to MSR1 when the forces are small and > fully converge the density. Depending on what (old ?) version of run** you > are using it may not do this switching for you. > > The later run** also has a way to automatically reduce RMT if touching > spheres are encountered, although I have never used these myself. > > On Mon, Oct 15, 2018 at 9:46 AM karima Physique <[email protected]> > wrote: > >> Dear Prof. Laurence Marks >> Thank you very much for your answer >> *For the case of my calculations, I want to optimize the internal >> parameters of an atom of a **chalcopyrite**, **usually I used MSR1a >> without -min (old WIEN2k versions) :* >> *runsp -fc 1* >> *save xxx* >> *i change MSR1 to MSR1a * >> *runsp -fc 0.5 -ec 0.00001 -cc 0.001 * >> *is this method better than -min option? or it's the opposite* >> >> >> >> Le lun. 15 oct. 2018 à 16:31, Laurence Marks <[email protected]> >> a écrit : >> >>> There is in my opinion no "right" method. The question is what are you >>> trying to do? >>> >>> Case 1: A structure with fixed positions or a problem where you "don't >>> care" about minor forces, e.g. calculating a simple bulk structure. Then >>> just "runsp -cc 0.0001 -ec 0.0001" is fine. (I prefer to use -cc as well as >>> the default -ec). >>> >>> Case 2: A simple structure where there might be minor forces that you do >>> care about. Then something like "runsp -cc 0.0001 -ec 0.0001 -fc 1" first >>> and check the forces. Iff they are too large for you, then "save -f -d >>> PreMin ; runsp -cc 0.001 -ec 0.0001 -min" or similar. >>> >>> Case 3: A more complex structure where you know the positions are not >>> quite right. I suggest using something like >>> runsp -cc 0.01 -ec 0.1 -fc 4 >>> save -f -d PreMin >>> runsp -cc 0.001 -ec 0.0001 -fc 1 -min >>> >>> This avoids converging too much at first when you know the result won't >>> be right until the internal minimization has been done. In addition, MSR1a >>> often works better when started from a partial minimization where the >>> density and pseudo-charges are somewhat converged. For a large problem add >>> "-noHinv", I have had problems with -min and -it in the past. >>> >>> On Mon, Oct 15, 2018 at 9:03 AM karima Physique < >>> [email protected]> wrote: >>> >>>> Dear Wien2k user; >>>> >>>> According to user guide, after a SCF cycle with runsp -fc 1 we continue >>>> with run runsp -min >>>> I want to know which of these two methods is the correct one: >>>> 1) >>>> runsp -fc 1 >>>> runsp -min >>>> runsp -min -fc 0.5 -ec 0.0001 -cc 0.001 >>>> >>>> or >>>> 2) >>>> runsp -fc 1 >>>> runsp -min -fc 0.5 -ec 0.0001 -cc 0.001 >>>> >>> >>> >>> -- >>> Professor Laurence Marks >>> "Research is to see what everybody else has seen, and to think what >>> nobody else has thought", Albert Szent-Gyorgi >>> www.numis.northwestern.edu ; Corrosion in 4D: >>> MURI4D.numis.northwestern.edu >>> Partner of the CFW 100% program for gender equity, >>> www.cfw.org/100-percent >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=sGs8Ce_nN7el3bgKvIPWof-U9CU1PvgZNxwZKncR1hw&s=ziHkGWRtx3vnWn0iWc6eEPBbPNuz7zaUeEY84Fhem-g&e=> >>> Co-Editor, Acta Cryst A >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=sGs8Ce_nN7el3bgKvIPWof-U9CU1PvgZNxwZKncR1hw&s=qnJ05LaJyHmofYfglEJZnvo0KwYJXFnEN2SyQTqOHt8&e=> >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/[email protected]/index.html >>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=sGs8Ce_nN7el3bgKvIPWof-U9CU1PvgZNxwZKncR1hw&s=BSvhPHmsVQ5AHFgm04QUzreCPcNSAEuO8TlpXTrwJDg&e=> >>> >> > > -- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu ; Corrosion in 4D: > MURI4D.numis.northwestern.edu > Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > _______________________________________________ > 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 >
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