diff --git a/doc/guide/conv_vasp.rst b/doc/guide/conv_vasp.rst index aacccc4c..fb80eac7 100644 --- a/doc/guide/conv_vasp.rst +++ b/doc/guide/conv_vasp.rst @@ -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 `. 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 -`_) 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 = : : ` -where `` represents a list of site indices separated by spaces, with the -indices corresponding to the site position in the POSCAR file; `` -specifies local states (see below); `` 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 -`_ for more information. The formalism for this -type of projectors is presented in `M. Schüler et al. 2018 J. Phys.: Condens. -Matter 30 475901 `_. +where `` represents a list of site indices separated by spaces, +with the indices corresponding to the site position in the POSCAR file; +`` specifies local states (see below); +`` 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 `_. 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 `_, 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. +