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