LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-21 11:53:41 +01:00
Code Issues Releases Wiki Activity

Fix a few documentation issue of the VASP converter

Browse Source
This commit is contained in:
Manuel 2018-07-03 14:44:03 -04:00
parent ad3a23196a
commit 8a53a80e1e
2 changed files with 19 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
doc/guide/conversion.rst
View File

@ -189,10 +189,14 @@ Interface with VASP
yet publicly released. The documentation may, thus, be subject to changes
before the final release.
The interface with VASP relies on new options introduced since
version 5.4.x. The output of raw (non-normalized) projectors is
controlled by an INCAR option LOCPROJ whose complete syntax is described in
VASP documentaion.
Note that this VASP interface relies on new options introduced since version
5.4.x.
Additionally, the interface only works correctly if the k-point symmetries
are turned off during the VASP run (ISYM=-1).
The output of raw (non-normalized) projectors is controlled by an INCAR option
LOCPROJ whose complete syntax is described in the VASP documentaion.
The definition of a projector set starts with specifying which sites
and which local states we are going to project onto.
@ -222,6 +226,9 @@ In order to use the projectors generated by VASP for defining an
impurity problem they must be processed, i.e. normalized, possibly
transformed, and then converted to a format suitable for DFT_tools scripts.
Currently, it is necessary to add the Fermi energy by hand as the fifth value
in the first line of the LOCPROJ file before the next steps can be executed.
The processing of projectors is performed by the program :program:`plovasp`
invoked as
@ -250,7 +257,12 @@ Option **TRANSFORM** is optional but here it is specified to extract
only three :math:`t_{2g}` orbitals out of five `d` orbitals given by
:math:`l = 2`.
For the conversion to a h5 file we use on the python level (in analogy to the Wien2kConverter)::
from triqs_dft_tools.converters.vasp_converter import *
Converter = VaspConverter(filename = filename)
Converter.convert_dft_input()
A general H(k)
--------------

4
python/converters/plovasp/vaspio.py
View File

@ -345,7 +345,7 @@ class Poscar:
----------
vasp_dir (str) : path to the VASP working directory [default = `./']
plocar_filename (str) : filename [default = `PLOCAR']
plocar_filename (str) : filename [default = `POSCAR']
"""
# Convenince local function
@ -465,7 +465,7 @@ class Kpoints:
----------
vasp_dir (str) : path to the VASP working directory [default = `./']
plocar_filename (str) : filename [default = `PLOCAR']
plocar_filename (str) : filename [default = `IBZKPT']
"""