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Adding a new dimension to DFT calculations of solids ...

WIEN2k-Textbooks:

On this page you find links to usefull texts related to WIEN2k.

Please let us know it you have some interesting material which should be added to this list.

  • Most recent version of the WIEN2k-Usersguide (pdf)

  • DFT and the Family of (L)APW-methods: a step-by-step introduction (pdf)

    • A very nice introduction to DFT, (L)APW and the WIEN2k code by S.Cottenier (Univ. Gent, Belgium). Highly recommended for newcomers in this field. Updated Aug. 2013. (The old version is available from here. )

  • Lecture notes of the 2017 WIEN2k workshop (pdf)

    • Highly recommended for newcomers in this field.

  • Lecture notes of the 2013 WIEN2k workshop (pdf)

    • Highly recommended for newcomers in this field.

  • The wien2wannier usersguide (pdf)

    • J.Kunes. P.Wisgott and E.Assmann (2014). For latest changes see http://www.ifp.tuwien.ac.at/forschung/arbeitsgruppen/cms/software-download/wien2wannier .

  • A "Beginners guide" to WIEN2k (in Japanese !!) (pdf)

    • H. Tsuchiura et al., Magnetics Jpn. Vol. 3, No. 12, 2008.

  • Mixing for Dummies (pdf)

    • A general introduction into mixing of densities for the scf cycle and details and tips on the mixer (from WIEN2k_24) by L.Marks.

  • Notes on the mixer (pdf)

    • Technical notes with details and tips on the mixer (from WIEN2k_21) by L.Marks. Highly recommended when you want to use the MSR1a scheme.

  • Structure optimization-notes (pdf)

    • Technical notes with details and tips how to optimize your structure with respect to internal positions and lattice parameters; by L.Marks)

  • Constraint structure optimization (pdf)

    • Technical notes with details and tips how to perform constraint movements for some atoms in order to find transition states or energy barriers. (by L.Marks)

  • 2Doptimize (pdf)

    • Technical notes with details and tips how to perform a 2D-optimization of a and c lattice constants for hexagonal or tetragonal structures using set2D_lapw and ana2D_lapw (by the author of these scripts, Morteza Jamal)

  • EFG analysis (pdf)

    • Technical details how electric field gradients can be analysed using the WIEN2k code (by K.Koch and S.Cottenier)

  • Electron energy loss spectroscopy (pdf)

    • This theses of K.Jorissen decribes "Electron energy loss spectroscopy" (EELS, TELNES) in great detail with many examples and compares also WIEN2k and FEEF (by K.Jorissen, University Antwerp, 2007)

  • Technical notes on Baders AIM program (pdf)

    • Technical details how gradients of the density are calculated in WIEN2k code (by J.Sofo, PennState)

  • Notes about elastic constants (pdf)

    • by T. Charpin (not updated)

  • Notes about the expansion of densities and potentials in the APW methods (pdf)

    • by F. Tran (TU Vienna)

  • Notes about spin-orbit (pdf)

    • by P. Novak, Prague (not updated)

  • New notes about Hyperfinefield calculations (pdf)

    • by P. Novak, Prague (Dec. 2006)

  • Notes about Hyperfinefield calculations (pdf)

    • by P. Novak, Prague (Oct. 2006)

  • Notes about orbital potentials in WIEN2k (pdf)

    • by P. Novak, Prague (not updated)

  • Notes about double-counting corrections in orbital potentials (pdf)

    • by P. Novak, Prague (not updated)

  • Notes about constraint LDA calculations to determine U (pdf)

    • by G. Madsen and P. Novak (not updated)

  • Notes about crossterm (spin-up/dn in SO-calculations) corrections in orbital potentials (pdf)

    • by P. Novak, Prague (not updated)


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