FYI: x lapw2 -so -up expects to use kpoints in case.klist. And x lapw2 -so -up -band expects to use k points in case.klist_band. You can always find out the input klist by inspecting lapw2.def or uplapw2.def
On Monday, June 15, 2020, Artem Tarasov <artem.tara...@spbu.ru> wrote: > Dear Prof Peter Blaha, > > I’m pretty sure that running “x lapw2 -so -up” doesn’t lead to an error. I > get no error messages and case.weightup is being overwritten in each time. > I clear see that eigenvalues of energy are different from the case of “x > lapw2 -so -up -band”. They are the same as the values in case.energysoup. > When I firstly had arised topic about spin projections on the forum you > gave me advice about changing TETRA on TEMP in case.in2c. And I now I do so > each time for such calculations. I suppose that may be the reason for > absence of an error. > > I’m sorry for not enough clear describing of my manipulations with lapw.f. > I just have followed your advise: “edit case.weightup and put all weights > to zero except for the eigenvalue you want to calculate.” However, I'm > changing the array of data that are read by lapwdm from case.weightup, not > the file itself. I notice that zero values lead to zeroes in the :SPI line > but very small values of weights of not needed states lead to the right > result. I’m very doubt that such small values of other weight values can > influence on the result but I’m just curious about it. > > Now I get really nice pictures of spin textures that are in agreement with > the results of other codes. So, I’m very grateful you for your invaluable > advices. I think that I have finally reached my goal. > > Sincerely yours, > Artem Tarasov > Department of Solid State Electronics > SPSU. > _______________________________________________ > 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/wi > e...@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