[Wien] Fermi surface

Dear XW Remember that you can use XCrySDen for 3dimensional plot of different branch's of The fermi surface. Best regards Ricardo -- - - Dr. Ricardo Faccio Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA Facultad d

[Wien] LO and lo in the WaveFunctions

Dear Prof. Blaha; According to the result of running for Silicon I've doubted in the correctness of some issues : I've extracted the radial wave functions and almblm from l2main.F as the following commands: !..for momentum program IF(MODUS.EQ.'ALM ') then ! WRITE(24,*)

[Wien] Run AFM as LSDA+U

I haven't run any AFM calculations, but for LDA+U you need both case.inorb and case.indm files (the same orbitals should be chosen in both files). So, either copy .indm (or .indmc) file from Src_templates and setup for your needs. Or you can do it via w2web. When you select LDA+U tick in the calcul

[Wien] Run AFM as LSDA+U

command in Terminal: runsp_lapw -orb -cc 0.001 -NI But i encountered with *error*: " file "*case.indmc*" not found can you help me? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081013/cd12d75f/attachment.html

[Wien] Fermi surface

Dear all I don't know if WIEN2k can give the Fermi surface? Thanks XW _ MSNMSN? http://im.live.cn/emoticons/?ID=6 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theoche

[Wien] How one can know the high-symmetry point in the Brillouin zone

Dear all I am asking a very simple question. How one can know the high-symmetry point in the Brillouin zone? If there is literature or software to determine the points of high-symmetry points for any lattice structure? For example, for the LaOFeAs, the Space group is P4/nmm. People plot the