LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-11-18 12:03:50 +01:00
Code Issues Releases Wiki Activity

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

Browse Source 
This reverts commit 6cedb8aaaa.
This commit is contained in:
aichhorn 2020-02-17 15:19:30 +01:00
parent 8784480829
commit 17592fe769
1 changed files with 17 additions and 20 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

37
doc/guide/conv_vasp.rst
View File

@ -24,10 +24,9 @@ Interface with VASP
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.
The VASP interface relies on new options introduced since version 5.4.x. In
particular, a new INCAR-option `LOCPROJ
<https://cms.mpi.univie.ac.at/wiki/index.php/LOCPROJ>`_) and new `LORBIT` modes
13 and 14 have been added.
The VASP interface relies on new options introduced since version
5.4.x. In particular, a new INCAR-option `LOCPROJ`
and new `LORBIT` modes 13 and 14 have been added.
Option `LOCPROJ` selects a set of localized projectors that will
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>`
where `<sites>` represents a list of site indices separated by spaces, with the
indices corresponding to the site position in the POSCAR file; `<shells>`
specifies local states (see below); `<projector type>` chooses a particular type
of the local basis function. The recommended projector type is `Pr 2`. This will
perform a projection of the Kohn-Sham states onto the VASP PAW projector
functions. The number specified behind `Pr` is selecting a specific PAW channel, see the
`VASP wiki page
<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>`_.
where `<sites>` represents a list of site indices separated by spaces,
with the indices corresponding to the site position in the POSCAR file;
`<shells>` specifies local states (see below);
`<projector type>` chooses a particular type of the local basis function.
The recommended projector type is `Pr 2`. 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
harmonics are:
@ -59,12 +55,12 @@ harmonics are:
* `f`-states: `fy(3x2-y2)`, `fxyz`, `fyz2`, `fz3`,
`fxz2`, `fz(x2-y2)`, `fx(x2-3y2)`.
For projector type `Pr`, one should ideally also set `LORBIT = 14` in the INCAR file and
provide parameters `EMIN`, `EMAX`, defining, in this case, an energy range
(energy window) corresponding to the valence states. Note that, as in the case
of a DOS calculation, the position of the valence states depends on the Fermi
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.
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`.
For projector type `Pr 2`, one should also set `LORBIT = 14` in the INCAR file
and provide parameters `EMIN`, `EMAX`, defining, in this case, an
energy range (energy window) corresponding to the valence states.
Note that, as in the case
of a DOS calculation, the position of the valence states depends on the
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
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
the projected DOS in the localized basis.