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.
Keywords for this software
References in zbMATH (referenced in 1 article , 1 standard article )
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- Wills, John M.; Alouani, Mebarek; Andersson, Per; Delin, Anna; Eriksson, Olle; Grechnyev, Oleksiy: Full-potential electronic structure method. Energy and force calculations with density functional and dynamical mean field theory (2010)