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RSPt Site The best RSPt in the world!
Welcome to RSPt Site
Friday, July 03 2009 @ 07:39 AM CEST

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.

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The 4th annual workshop

GeekLogThe 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.
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Submit your set-up!

General NewsThe 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
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Problem with mail again

GeekLogAfter 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
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RPSt - A (Graphical) User Interface for RSPt

General NewsI 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
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Post-Doc position

General NewsAnn 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.
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Don't forget the workshop!

GeekLogDon'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.
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New version of RSPt

GeekLogThere 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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RSPt workshop in Sandia

GeekLogThanks to our friends in Sandia the RSPt community is inviting you all to the 2008 International Workshop on RSPt and the Full Potential Muffin-Tin Method in Sandia August 25-29, 2008. See the official home page or contact Ann Mattsson at aematts@sandia.gov.
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Moving server

GeekLogThis week, from today April 1, I will have to shut down the server where www.rspt.net is running a few times. I am moving the server to a even better server room. There will be a few shorter stops (1-2 h) Tuesday and Wednesday and a longer over the weekend.

/Admin
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Input examples, BCOOP and DMFT.

General NewsThanks to Oscar you can now download two files, coop.inp and green.inp, from the documentation section. We hope to add some documentation soon. You really need it for DMFT...

/Admin