mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 12:03:50 +01:00
ccc07537ce
Added a brief description of the purpose of PLOVasp to the User's Guide. Fixed autodocumenation by correcting module imports.
30 lines
1.3 KiB
ReStructuredText
30 lines
1.3 KiB
ReStructuredText
User's Guide
|
|
############
|
|
|
|
.. toctree::
|
|
config
|
|
|
|
PLOVasp is a set of tools for performing DFT+DMFT calculations within
|
|
the fromalism of projected localized orbitals (PLO) using
|
|
VASP in combination with the TRIQS package.
|
|
It relies on projectors implemented in VASP >= 5.4.1 and generated with
|
|
the option LOCPROJ in INCAR. The main goal of PLOVasp is to use these raw
|
|
projectors generated by VASP to produce PLOs and to convert them to the standard
|
|
format of DFTTools, which allows a user to use the same DMFT scripts
|
|
as for Wien2TRIQS interface, with only the converter class being replaced.
|
|
|
|
Currently PLOVasp supports only one-shot DFT+DMFT calculations, with
|
|
the full charge self-consistency being in the process of implementation.
|
|
|
|
PLOVasp package consists of two main parts:
|
|
* A set of tools for processing VASP-generated projectors
|
|
* A converter class VaspConverter that prepares an HDF5 file for DFTTools
|
|
|
|
A typical one-shot DFT+DMFT calculation is generally performed as follows:
|
|
* Run VASP with LOCPROJ option to generate raw projectors
|
|
* Write an input file and run PLOVasp to produce data required by DFTTools
|
|
* Run a DMFT script based on DFTTools with VaspConverter class used as a converter
|
|
|
|
The format of the input file is described in section :doc:`Input Config-file <config>`.
|
|
|