Dear Miguel, Can you please send me an example of output file with additional "several k-points" from nscf. Then I can try fix the problem.
Bests, Eyvaz. --- Miguel Marti???nez <miguel.martinez at ehu.es> wrote: > Dear colleagues, > > I have found that, sometimes, when calculating Fermi > surfaces using Eyvaz's > code, the nscf run adds several kpoints to the > output. This would not > invalidate the results, but the bxsf would be > unreadable in xcrysden. I've > used two workarounds: > > 1) Perform the nscf run with nosym=.true. > 2) Delete the excess k-points (the first ones seem > to be correct) > > So far I've seen this happen in a P6/mmm Be-Li alloy > and in Fddd Gallium. > As Bing-Hong Chen already has the bxsf, I'd work out > how many points should > there be (kx*ky*kz) and then use any decent text > editor to delete the > hundreds of excess lines. > > > -- > ---------------------------------------- > Miguel Mart???nez Canales > Dto. F???sica de la Materia Condensada > UPV/EHU > Facultad de Ciencia y Tecnolog???a > Apdo. 644 > 48080 Bilbao (Spain) > Fax: +34 94 601 3500 > Tlf: +34 94 601 5326 > ---------------------------------------- > > "If you have an apple and I have an apple and > we exchange these apples then you and I will > still each have one apple. But if you have an > idea and I have an idea and we exchange these > ideas, then each of us will have two ideas." > > George Bernard Shaw > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, IFM, Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com ____________________________________________________________________________________ Looking for last minute shopping deals? Find them fast with Yahoo! Search. http://tools.search.yahoo.com/newsearch/category.php?category=shopping
