August/September 2011

Dear ASESMA friends, The ASESMA Newsletter is back from our summer break. In this month's issue: DFT Wiki: use and contribute New open-access journal from Physical Review Great tools for building crystals Enjoy, Alison ---------------------------------------------------------------------- :: DFT WIKI :: ---------------------------------------------------------------------- "The purpose of the Electronic Structure Task Force is to promote the writing and improvement of Wikipedia articles in the general area of electronic structure theory and methodology. It is an informal task force, not currently connected to any parent project, although this could change in the future. We hope that this project will help to focus the efforts of the electronic structure community to this task." http://en.wikipedia.org/wiki/User:Dhv7/Electronic_structure_task_force Follow the link for a wealth of information on electronic structure. Better yet, share your knowledge by contributing to the growing set of articles. ---------------------------------------------------------------------- :: PRX :: ---------------------------------------------------------------------- The American Physical Society published the inaugural issue of their new on-line, open-access journal Physical Review X. The first five papers are now available at http://prx.aps.org/ It remains to be seen if the journal will attract the same level of interest as PRL or PRB, but you can support their open-access endeavors by citing the articles and spreading the word. ---------------------------------------------------------------------- :: CRYSTAL STRUCTURE TOOLS :: ---------------------------------------------------------------------- Building crystal structures for first-principles calculations can take longer than the calculations themselves. To aid in the process, check out the following free programs. ISOCIF: Create and modify CIF files (crystallographic information files). Starting from experimentally determined lattice vectors and Wyckoff positions, you generate a CIF file to import to your favorite crystal viewing program. http://stokes.byu.edu/isocif.html VESTA: Build and manipulate crystal structures. With VESTA, you can read in a CIF file, transform it into the desired unit cell, and export the atom positions in fractional coordinates. http://www.geocities.jp/kmo_mma/crystal/en/vesta.html FINDSYM: Check the results of a structural relaxation in FINDSYM. From the same people who made ISOCIF, this program analyzes crystallographic data and returns a symmetry analysis. http://stokes.byu.edu/findsym.html Don't forget to cite the hard-working people behind these marvelous pieces of free software when you publish your results! ---------------------------------------------------------------------- ---------------------------------------------------------------------- You have received this newsletter because you either participated in the ASESMA 2010 workshop or expressed an interest in the ASESMA organization. If you'd like to opt out of future mailings, please reply to this email with your request. ---------------------------------------------------------------------- ----------------------------------------------------------------------