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What is RSPt?RSPt is a Open Source project and a code for band structure calculations. RSPt (Relativistic Spin Polarised (test)) is very robust and flexible and can be used to calculate the band structure and total energy for all elements, and combinations thereof, over a wide range of volumes and structures. The Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method allows for very small basis sets and fast calculations. Compared to LMTO-ASA there are no restrictions on the symmetry of the potential in FP-LMTO. RSPt allows for multiple energy sets (i.e. valence and semi-core states) with the same angular quantum numbers but different main quantum number.
The code can be used for spin-polarised and/or spin-orbit calculations with several LDA and GGA functionals implemented. The symmetry generator can be used to automatically create input files which can be edited if necessary. No material library is needed as all input data is created on the fly.
The flexibility and stability of the basis set come at a price. The FP-LMTO basis set is site dependent and because of that it is very difficult to implement linear response and the stress tensor. We are working on that but as for now structural relaxations and phonons must be calculated in an indirect way using e.g. structure distortions and diagonalisation of the dynamical matrix, respectively.
RSPt can be downloaded after you have registered. When you have registered you can also post your questions (and answers) to the forum. NOTE! YOU CAN NOT USE A GMAIL ADDRESS!! Google has decided that the computer generated reply from this site is spam for some reason and we have not managed to convince them to change their minds. If you have not received any answer after a day, please contact Admin at perand@foi.se.
 Finally, a new release with bugfixes, new output and a MANUAL!! The annoying parallel bug in rspt480 is gone together with a few other minor bugs. A few plotting routines are added for you to explore but the main addition is a manual. Yes, we have finally put our heads together and managed to write a manual that hopefully makes sense. It covers the machinery behind RSPt, how to compile and run the different parallel and serial versions, the basic input (gosh, we could fill a book with that), the most important output and much more. The manual is work in progress so please let us know what is missing.
The wiki will be updated accordingly but we all have our daytime jobs to take care of. Babies are born, new positions to apply for, applications for grants to be written, broken arms and all the rest. But you don't have to worry. The RSPt team is working hard. Things to look for in the next release: charge self consistent DMFT and SIC, LDA+U, orbital polarization and much more. Stay tuned!
Saturday, September 12 2009 @ 08:19 PM CEST
Contributed by: Geeklog SuperUser
Views: 182
 There is a (known) bug in rspt480! For some materials the program will seg-fault in code2p_ad_orbmom when run i k-point parallel mode with spin orbit . In serial mode or without spin orbit the code will run without any problem (that we are aware of). The program will either die or run as expected. We are working on a fix, really hard actually. Yes, really, really hard, trust us. There are a few goodies that we will throw into the distribution to compensate for this mishap. The workshop in Sulmona was very productive so keep an eye on this space for more news.
Wednesday, September 02 2009 @ 04:11 PM CEST
Contributed by: Geeklog SuperUser
Views: 303
Finally, a new version of RSPt can now be downloaded from the download section. RSPt480 has support for k-point and band parallel calculations using MPI and FFT parallel calculations using threads (DMFT only over k-points). The parameter file para.glo is gone and there is no longer any need to recompile the code for each problem size. All compiler options are collected into one file, RSPTmake.inc.
The LDA part has been improved resulting in shorter execution times and a smaller memory footprint. The DMFT part has also been improved with new solvers (e.g. HIA), more functionality and higher speed. Using the DMFT module LDA PDos can now also be ml-resolved and much, much more.
In the package some more (mostly) or less relevant documentation is included but still no manual. We will try to keep the wiki updated to reflect all the changes but we can't neglect our day-time jobs too much:-)
The 4th annual RSPt workshop will take place in beautiful Italy 6-11 September. There will be practical hands-on sessions as well as technical discussions. See the calendar for more details.
Thursday, January 08 2009 @ 11:22 AM CET
Contributed by: Geeklog SuperUser
Views: 651
The user base is growing and more and more people from outside of the groups and labs where RSPt was developed are now using the code. This also means that the code is run on a more heterogeneous set of computers. Even though the code is rather straight forward to install there is no autoconf functionality in the released version. Therefor you are all encouraged to submit your setup that you are using. There is a thread in the Forum under Installation where you can post: your hardware, OS, compilers and CCPARMS and FCPARMS and a short description of any changes you had to do in the Makefiles to make RSPt run on your platform of choice.
/Admin
Tuesday, December 02 2008 @ 07:39 AM CET
Contributed by: Geeklog SuperUser
Views: 638
After we moved the server where we keep www.rspt.net we have had some problems with the outgoing mail. If you have registered recently but not yet received any reply, please contact me. NOTE!! You can still not use a gmail address!!
/Admin
Monday, September 15 2008 @ 06:31 AM CEST
Contributed by: Patrik Thunström
Views: 743
I would like to announce that RPSt is ready to be Alpha tested! Order now and you will get a light weight Graphical User Interface for no extra charge!
For more information see the User forum.
//Patrik
Ann Mattsson at the lab in Sandia is looking for a post-doc who will work on DFT functional and code development. Click on Read More below for details.
Don't forget to register for the RSPt workshop! The workshop is the right place to meet the people behind RSPt, learn more about the project and perhaps join the group of developers. See the story below for more details.
There is a new version of RSPt in the download section now, rspt144. We have removed a bug in the memory management related to fftw3 and we have also (thanks to Anna) added support for orbital moments. Orbital moments are now printed in the out file when spin-orbit and spin-polarization are used.
/Admin
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