WIEN2k

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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.

  • Lecture notes of the 2011 WIEN2k workshop (pdf)

    • Highly recommended for newcomers in this field.

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

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

  • Notes on the new mixer (pdf)

    • Technical notes with details and tips on the new mixer (from WIEN2k_11.1 on) by L.Marks. Highly recommended when you want to use the new 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, S.Cottenier and PB)

  • 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 (ps)

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

  • Notes about elastic constants (ps)

    • by T. Charpin (not updated)

  • Notes about spin-orbit (ps)

    • by P. Novak, Prague (not updated)

  • New notes about Hyperfinefield calculations (ps)

    • by P. Novak, Prague (Dec. 2006)

  • Notes about Hyperfinefield calculations (ps)

    • by P. Novak, Prague (Oct. 2006)

  • Notes about orbital potentials in WIEN2k (ps)

    • by P. Novak, Prague (not updated)

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

    • 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 (ps)

    • by P. Novak, Prague (not updated)


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