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58 lines
2.5 KiB
ReStructuredText
58 lines
2.5 KiB
ReStructuredText
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.. _plovasp:
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PLOVasp input file
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==================
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The general purpose of the PLOVasp tool is to transform
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raw, non-normalized projectors generated by VASP into normalized
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projectors corresponding to user-defined projected localized orbitals (PLO).
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The PLOs can then be used for DFT+DMFT calculations with or without
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charge self-consistency. PLOVasp also provides some utilities
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for basic analysis of the generated projectors, such as outputting
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density matrices, local Hamiltonians, and projected
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density of states.
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PLOs are determined by the energy window in which the raw projectors
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are normalized. This allows to define either atomic-like strongly
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localized Wannier functions (large energy window) or extended
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Wannier functions focusing on selected low-energy states (small
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energy window).
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In PLOVasp all projectors sharing the same energy window are combined
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into a `projector group`. Technically, this allows one to define
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several groups with different energy windows for the same set of
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raw projectors. Note, however, that DFTtools does not support projector
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groups at the moment but this feature might appear in future releases.
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A set of projectors defined on sites realted to each other either by symmetry
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or by sort along with a set of `l`, `m` quantum numbers forms a
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`projector shell`. There could be several projectors shells in a
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projector group, implying that they will be normalized within
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the same energy window.
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Projector shells and groups are specified by a user-defined input file
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whose format is described below.
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Input file format
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-----------------
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The input file is written in the standard config-file format.
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Parameters (or 'options') are grouped into sections specified as
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`[Section name]`. All parameters must be defined inside some section.
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A PLOVasp input file can contain three types of sections:
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#. **[General]**: includes parameters that are independent
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of a particular projector set, such as the Fermi level, additional
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output (e.g. the density of states), etc.
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#. **[Group <Ng>]**: describes projector groups, i.e. a set of
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projectors sharing the same energy window and normalization type.
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At the moment, DFTtools support only one projector group, therefore
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there should be no more than one projector group.
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#. **[Shell <Ns>]**: contains parameters of a projector shell labelled
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with `<Ns>`. If there is only one group section and one shell section,
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the group section can be omitted and its required parameters can be
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given inside the single shell section.
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