=============================================================== (From MMikami 000214) Web site about ab initio calculations of material properties http://www.geocities.co.jp/Technopolis/4765 =============================================================== (From MMikami 000929) several items in http://www.nirim.go.jp/~kobayak/ (mostly in Japanese), that are related to bandcalculation. =============================================================== (From MMikami 000929) Electronic Structures Database (compiled by Dr. Papaconstantopoulos and his students). Registration page: http://cst-www.nrl.navy.mil/database.html (Just input "Name" "Affiliation" and "e-mail address" The direct link will be shown after the registration. From the page, ------ This database consists of the following elements and structures: Most Periodic elements Hydrides (NaCl structure) Carbides (NaCl structure) Nitrides(NaCl structure) Oxides (NaCl structure) The calculations were performed by the APW method including scalar-relativistic corrections within the local density approximation. The results include: Band structure Total energy Density of states Derived quantities which includes: Equilibrium lattice constants Elastic constants Electron-phonon coupling constants Criteria for the occurrence of magnetism ------ There you will find the interface to run the APW job on their WEB page. =============================================================== (From AOganov 030207) DFT repository http://www.dl.ac.uk/DFTlib (From MMikami 051118) The Fermi Surface Database : Images available in the Periodic Table http://www.phys.ufl.edu/fermisurface/ T.-S. Choy, J. Naset, J. Chen, S. Hershfield, and C. Stanton. A database of fermi surface in virtual reality modeling language (vrml). Bulletin of The American Physical Society, 45(1):L36 42, 2000.