http://ccpforge.cse.rl.ac.uk/news/ CCPForge Project News en-us Copyright 2000-2010 CCPForge OSI admin@ccpforge.cse.rl.ac.uk Sat, 20 Mar 2010 2:45:44 GMT http://blogs.law.harvard.edu/tech/rss CCPForge RSS generator http://ccpforge.cse.rl.ac.uk/images/bflogo-88.png http://ccpforge.cse.rl.ac.uk/ 124 32 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=176 I am pleased to announce the release under the UK academic license of version 5.0 of CASTEP. krefson@ccpforge.cse.rl.ac.uk (Keith Refson) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=176 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=176 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=175 a coule of files have been created in the main trunk. that followed by an update of howtostart.txt file. So the project is growing! ink@ccpforge.cse.rl.ac.uk (Igor Kozin) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=175 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=175 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=171 The minutes for the meeting held on 09/10/09 are now available in the Forums section. Please check the actions' summary for tasks that may be assigned to you. jimena@ccpforge.cse.rl.ac.uk (Jimena Gorfinkiel) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=171 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=171 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=161 Following a request from the GAMESS-0UK project I have implemented searching of mailing list archives. It uses swish-e (http://www.swish-e.org/index.html) to index the archives and do the searching from a web page. All archives pages now have a link called "Search this list" that takes the user to a search page. I hope other projects find it useful. David Worth CCPForge Administrator gforgeadm@ccpforge.cse.rl.ac.uk (David Worth) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=161 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=161 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=160 Dear CCPForge users, The Network administrators at Rutherford Appleton Laboratory (home of CCPForge) have advised us of possible network disruption on July 7th. It is therefore likely that CCPForge will be unavailable for some periods during the morning. Apologies in advance for any inconvenience. David Worth CCPForge Administrator =========================== Original Message =========================== This is advanced notice that there will be a series of short, site-wide network interruptions across the RAL site on the morning of Tue 7th July, occurring sometime between 7am and 10am. This is due to urgent and essential maintenance work which needs to be carried out by the site’s central network team. You will experience two (or possibly three) short interruptions of about 10 -15 mins each while this work is done, sometime within this time window, but unfortunately they are unable to be more precise about the exact timings. gforgeadm@ccpforge.cse.rl.ac.uk (David Worth) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=160 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=160 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=159 An alpha version (serial), with manual and data sets released 28th May 2009 jap93@ccpforge.cse.rl.ac.uk (John Purton) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=159 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=159 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=140 I am pleased to announce the release under the UK academic license of version 4.4 of CASTEP. The major change in CASTEP 4.4 is the introduction of an optimised "gamma-point" mode which will nearly halve both CPU and memory requirements for large jobs which use a single electronic k-point, k=0 for BZ sampling. New functionality includes <ul> <li> CML output</li> <li> Raman intensity calculation (beta) </li> <li> Polar slab electrostatic correction </li> <li> Stress calculation for exact exchange and hybrid functionals </li> <li> Improved methods for phonon supercell and Fourier interpolation calculations </li> </ul> Source code packages are provided, plus compiled executables for Windows XP, AIX/PowerPC and Linux/x86_64. There are also some 64-bit linux MPI executables for a small selection of MPI systems, though these should be considered experimental. Feedback on the usefulness of the executables for the various platforms is encouraged, and if there's a platform which is not included please let me know. (Keith.Refson@stfc.ac.uk). krefson@ccpforge.cse.rl.ac.uk (Keith Refson) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=140 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=140 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=96 Posted on behalf of Dan Wilson I am very happy to announce the availability of a version of CASTEP 4.3, enhanced with the ability to output results in an XML format. XML files are ideal for post-processing tasks, as they typically contain more data than the .castep files, and that data is in a far more structured format, ready to be queried using the multitude of available XML tools and libraries. By using Chemical Markup Language (CML), we also introduce a level of interoperability. For example, analysis scripts written to analyse CASTEP's CML output can quite often be used, unmodified, to analyse the results of other CML codes, such as GULP or SIESTA. The CML files can also be visualised using tools such as Jmol[1] and CCViz[2]. For more complex analysis tasks, the Golem toolkit provides libraries for dictionary-driven processing of CML files [3]. Technical Details This release differs from the standard CASTEP 4.3 distribution in two ways: 1) It uses Keith Refson's new build system, and therefore it requires GNU Make version 3.81. Keith has included some pre-compiled binaries in bin/ for those who need them. 2) It requires version 3.2 of the FoX XML library[4], which should be compiled with the same fortran compiler that you will use to compile CASTEP. $ wget http://source.uszla.me.uk/FoX/FoX-3.2.0-wcml.tar.gz $ tar xzf FoX-3.2.0-wcml.tar.gz $ cd FoX-3.2.0 $ ./configure FC=<your fortran compiler> $ make (Note: Don't perform a 'make install') When you start to compile CASTEP, it will ask for the location of your FoX directory ("/path/to/FoX-3.2.0", above). Feedback is welcome, both to the CASTEP mailing list, and to the new bug tracker on CCPForge[5]. [1] http://jmol.sourceforge.net/ [2] http://cmlcomp.org/ccViz/ [3] http://www.lexical.org.uk/golem/ [4] http://uszla.me.uk/FoX [5] http://ccpforge.cse.rl.ac.uk/tracker/?group_id=18 krefson@ccpforge.cse.rl.ac.uk (Keith Refson) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=96 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=96 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=89 I am pleased to announce the release under the UK academic license of version 4.3 of CASTEP. This version has a number of bugfixes, performance improvements and incremental advances, but the main hilights are some new capabilities: - LDA+U - PBE0 : New hybrid DFT/HF functionals - ELNES - Calculate Electron and X-Ray core-level spectroscopy - ELF - Electron localisation functions Source code packages are provided, plus compiled executables for Linux/ia32 and Linux/x86_64. There are also some 64-bit linux MPI executables for a small selection of MPI systems, though these should be considered experimental. krefson@ccpforge.cse.rl.ac.uk (Keith Refson) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=89 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=89 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=85 The cutoffs for the real- and reciprocal- series in the Ewald sum for the ion-ion energy were not large enough to give good convergence for large cells. If your calculations depend on comparing energy between different-sized large supercells (ie > 12x12x12 A**3) the absolute value of the total energy could be inaccurate, so you may need to check this. (If so, there is a correction which is quick to compute for each cell). No electronic quantities are affected by this bug. krefson@ccpforge.cse.rl.ac.uk (Keith Refson) Thu, 01 Jan 1970 0:00:00 GMT http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=85 http://ccpforge.cse.rl.ac.uk/forum/forum.php?forum_id=85