On Mon, Apr 4, 2011 at 12:13 PM, C?sar de la Fuente <cesar at unizar.es> wrote: > Dear all, > > Some questions to whom may concern. > > 1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface > but I'm not success. > Can wien2k do calculations with one atom or two atoms on a surface > (vac+substrate) as for example VASP's program do?. I guess not, but anyone > can confirm that?. If yes, anyone knows a reference?
It can do this easily, see the publication list (many references) > > 2) I'm success on doing one layer on a surface calculations as it is well > explained in Wien2k's guide, for my case, by using two different atoms. > But... > Can wien2k include spin-orbit coupling for this two atoms by using two > different magnetization directions?. I guess not, because lapwso seems to > work just with one magnetization directions. Can anyone confirm? > > 3) How different could be the calculations between those using the -in1orig > and -in1new (the default) option? It is just that I m getting good charge > convergence calculations by using the -in1org option, otherwise the scf > process stops after first scf (i.e. wien2k cannot print out the new case.in1 > file I m not sure the criteria used by wien2k in that case) > Can these calculations include some inner error not warned by the filters of > Wien2k? . > -in1new is (my opinion) obsolete > 4) Is it normal that scf stops (with -in1orig option) at the 7 or 9 cycle, > for example, without errors and without charge convergence yet obtained? > > Many thanks in advance for your reply, > > Regards, > C?sar de la Fuente. > > PS: The wien2k version is the last one and it is compiled with ifort > 12.0.084 by using "-O1" as optimization option (ifort 12 still having bugs) > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi