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.

Last Updated Saturday, August 02 2008 @ 11:07 PM CEST; 63,677 Hits