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Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."
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@ -24,10 +24,9 @@ Interface with VASP
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A detailed description of the VASP converter tool PLOVasp can be found
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in the :ref:`PLOVasp User's Guide <plovasp>`. Here, a quick-start guide is presented.
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The VASP interface relies on new options introduced since version 5.4.x. In
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particular, a new INCAR-option `LOCPROJ
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<https://cms.mpi.univie.ac.at/wiki/index.php/LOCPROJ>`_) and new `LORBIT` modes
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13 and 14 have been added.
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The VASP interface relies on new options introduced since version
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5.4.x. In particular, a new INCAR-option `LOCPROJ`
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and new `LORBIT` modes 13 and 14 have been added.
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Option `LOCPROJ` selects a set of localized projectors that will
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be written to file `LOCPROJ` after a successful VASP run.
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@ -36,16 +35,13 @@ labels of the target local states, and projector type:
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| `LOCPROJ = <sites> : <shells> : <projector type>`
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where `<sites>` represents a list of site indices separated by spaces, with the
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indices corresponding to the site position in the POSCAR file; `<shells>`
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specifies local states (see below); `<projector type>` chooses a particular type
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of the local basis function. The recommended projector type is `Pr 2`. This will
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perform a projection of the Kohn-Sham states onto the VASP PAW projector
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functions. The number specified behind `Pr` is selecting a specific PAW channel, see the
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`VASP wiki page
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<https://cms.mpi.univie.ac.at/wiki/index.php/LOCPROJ>`_ for more information. The formalism for this
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type of projectors is presented in `M. Schüler et al. 2018 J. Phys.: Condens.
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Matter 30 475901 <https://doi.org/10.1088/1361-648X/aae80a>`_.
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where `<sites>` represents a list of site indices separated by spaces,
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with the indices corresponding to the site position in the POSCAR file;
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`<shells>` specifies local states (see below);
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`<projector type>` chooses a particular type of the local basis function.
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The recommended projector type is `Pr 2`. The formalism for this type
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of projectors is presented in
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`M. Schüler et al. 2018 J. Phys.: Condens. Matter 30 475901 <https://doi.org/10.1088/1361-648X/aae80a>`_.
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The allowed labels of the local states defined in terms of cubic
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harmonics are:
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@ -59,12 +55,12 @@ harmonics are:
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* `f`-states: `fy(3x2-y2)`, `fxyz`, `fyz2`, `fz3`,
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`fxz2`, `fz(x2-y2)`, `fx(x2-3y2)`.
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For projector type `Pr`, one should ideally also set `LORBIT = 14` in the INCAR file and
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provide parameters `EMIN`, `EMAX`, defining, in this case, an energy range
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(energy window) corresponding to the valence states. Note that, as in the case
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of a DOS calculation, the position of the valence states depends on the Fermi
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level, which can usually be found at the end of the OUTCAR file. Setting `LORBIT=14` will perform an automatic optimization of the PAW projector channel as described in `M. Schüler et al. 2018 J. Phys.: Condens.
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Matter 30 475901 <https://doi.org/10.1088/1361-648X/aae80a>`_, by using a linear combination of the PAW channels, to maximize the overlap in the chosen energy window between the projector and the Kohn-Sham state. Therefore, setting `LORBIT=14` will let VASP ignore the channel specified after `Pr`. This optimization is only performed for the projector type `Pr`, not for `Ps` and obviously not for `Hy`. We recommend to specify the PAW channel anyway, in case one forgets to set `LORBIT=14`.
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For projector type `Pr 2`, one should also set `LORBIT = 14` in the INCAR file
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and provide parameters `EMIN`, `EMAX`, defining, in this case, an
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energy range (energy window) corresponding to the valence states.
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Note that, as in the case
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of a DOS calculation, the position of the valence states depends on the
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Fermi level, which can usually be found at the end of the OUTCAR file.
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For example, in case of SrVO3 one may first want to perform a self-consistent
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calculation, then set `ICHARGE = 1` and add the following additional
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@ -145,3 +141,4 @@ This can be circumvented by setting a bigger value of the threshold in
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However, do this only after a careful study of the density matrix and
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the projected DOS in the localized basis.
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