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Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation."

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This reverts commit 6cedb8aaaa.
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aichhorn 2020-02-17 15:19:30 +01:00
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37
doc/guide/conv_vasp.rst
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@ -24,10 +24,9 @@ Interface with VASP
A detailed description of the VASP converter tool PLOVasp can be found A detailed description of the VASP converter tool PLOVasp can be found
in the :ref:`PLOVasp User's Guide <plovasp>`. Here, a quick-start guide is presented. in the :ref:`PLOVasp User's Guide <plovasp>`. Here, a quick-start guide is presented.
The VASP interface relies on new options introduced since version 5.4.x. In The VASP interface relies on new options introduced since version
particular, a new INCAR-option `LOCPROJ 5.4.x. In particular, a new INCAR-option `LOCPROJ`
<https://cms.mpi.univie.ac.at/wiki/index.php/LOCPROJ>`_) and new `LORBIT` modes and new `LORBIT` modes 13 and 14 have been added.
13 and 14 have been added.
Option `LOCPROJ` selects a set of localized projectors that will Option `LOCPROJ` selects a set of localized projectors that will
be written to file `LOCPROJ` after a successful VASP run. be written to file `LOCPROJ` after a successful VASP run.
@ -36,16 +35,13 @@ labels of the target local states, and projector type:
| `LOCPROJ = <sites> : <shells> : <projector type>` | `LOCPROJ = <sites> : <shells> : <projector type>`
where `<sites>` represents a list of site indices separated by spaces, with the where `<sites>` represents a list of site indices separated by spaces,
indices corresponding to the site position in the POSCAR file; `<shells>` with the indices corresponding to the site position in the POSCAR file;
specifies local states (see below); `<projector type>` chooses a particular type `<shells>` specifies local states (see below);
of the local basis function. The recommended projector type is `Pr 2`. This will `<projector type>` chooses a particular type of the local basis function.
perform a projection of the Kohn-Sham states onto the VASP PAW projector The recommended projector type is `Pr 2`. The formalism for this type
functions. The number specified behind `Pr` is selecting a specific PAW channel, see the of projectors is presented in
`VASP wiki page `M. Schüler et al. 2018 J. Phys.: Condens. Matter 30 475901 <https://doi.org/10.1088/1361-648X/aae80a>`_.
<https://cms.mpi.univie.ac.at/wiki/index.php/LOCPROJ>`_ for more information. The formalism for this
type of projectors is presented in `M. Schüler et al. 2018 J. Phys.: Condens.
Matter 30 475901 <https://doi.org/10.1088/1361-648X/aae80a>`_.
The allowed labels of the local states defined in terms of cubic The allowed labels of the local states defined in terms of cubic
harmonics are: harmonics are:
@ -59,12 +55,12 @@ harmonics are:
* `f`-states: `fy(3x2-y2)`, `fxyz`, `fyz2`, `fz3`, * `f`-states: `fy(3x2-y2)`, `fxyz`, `fyz2`, `fz3`,
`fxz2`, `fz(x2-y2)`, `fx(x2-3y2)`. `fxz2`, `fz(x2-y2)`, `fx(x2-3y2)`.
For projector type `Pr`, one should ideally also set `LORBIT = 14` in the INCAR file and For projector type `Pr 2`, one should also set `LORBIT = 14` in the INCAR file
provide parameters `EMIN`, `EMAX`, defining, in this case, an energy range and provide parameters `EMIN`, `EMAX`, defining, in this case, an
(energy window) corresponding to the valence states. Note that, as in the case energy range (energy window) corresponding to the valence states.
of a DOS calculation, the position of the valence states depends on the Fermi Note that, as in the case
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. of a DOS calculation, the position of the valence states depends on the
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`. Fermi level, which can usually be found at the end of the OUTCAR file.
For example, in case of SrVO3 one may first want to perform a self-consistent For example, in case of SrVO3 one may first want to perform a self-consistent
calculation, then set `ICHARGE = 1` and add the following additional calculation, then set `ICHARGE = 1` and add the following additional
@ -145,3 +141,4 @@ This can be circumvented by setting a bigger value of the threshold in
However, do this only after a careful study of the density matrix and However, do this only after a careful study of the density matrix and
the projected DOS in the localized basis. the projected DOS in the localized basis.