[Wien] plotting FS

Dear Wien2k users, I meet a problem when plotting Fermi?surface (FS). I have installed all softwares needed to plot FS. And I performed all steps according to the userguide but failed. I think I have something worry in the input file "case.spaghetti_ene". I am not sure about the means of para

[Wien] LDA+U and forces

The rumor is correct, and you are able to read the UG. The current release does not support forces, i.e. to be more specific: the forces ONLY for atoms where U has been applied, are wrong; while even now the forces on atoms without U are ok (eg. on oxygen sites in your nickelates. We already have

[Wien] LDA+U and forces

Dear WIEN developers, a colleague told me that he heard about that a new wien version allows to calculate forces using a LDA+U potential. As I am interested in optimizing a layered nickelate structure, where the use of LDA+U is suggested, I am interested in optimizing the structure within LDA+U

[Wien] vol opt problem of spin-pol hematite

etc.) in some cases. Why is it so? Thanks in advance. Regards. swati -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080318/8cd1ac49/attachment.html

[Wien] Structure optimization

___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Thanks and Best Wishes. Sincerely yours, Bo Qiu http://web.ics.purdue.edu/~qiub/homepage/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080318/3013cd6b/attachment.html

[Wien] Structure optimization

Activate "min_lapw" in optimize.job. Bo Qiu schrieb: > Dear Users and Developlers, > > Just want to ask whether if we can optimize the lattice constants and > the internal coordinates simultaneously using Wien2k? Thanks a lot! > > Sincerely, > > Bo > > >

[Wien] Ionic versus covalent systems

Make sure the Na sphere is not too big ! Eventually, use the same sphere as for Nb. Otherwise use "defaults". Such simple system should converge very easily. jadhikari at clarku.edu schrieb: > Dear Wien2k users, > > Thank you very much for the suggestion for my question on ionic versus > covalent

[Wien] Optimal k-point

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