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Added documentation
Added documentation on the converter input file. Added a drafts of the documentation on charge self-consistency.
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@ -184,14 +184,19 @@ steps, including the conversion.
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Interface with VASP
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---------------------
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.. warning::
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The VASP interface is in the alpha-version and the VASP part of it is not
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yet publicly released. The documentation may, thus, be subject to changes
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before the final release.
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The interface with VASP relies on new options introduced since
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version 5.4.x. The output of raw (non-normalized) projectors is
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controlled by an INCAR option LOCPROJ whose complete syntax is described in
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VASP documentaion.
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The definition of a projector set starts with specifying which sites
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and which local states we are going to projecto onto.
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This information is provided using option LOCPROJ
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and which local states we are going to project onto.
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This information is provided by option LOCPROJ
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| `LOCPROJ = <sites> : <shells> : <projector type>`
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@ -1,8 +1,14 @@
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.. _full_charge_selfcons:
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Full charge self consistency
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Full charge self-consistency
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============================
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In order to do charge self-consistent calculations, we have to tell the band structure program about the
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changes in the charge density due to correlation effects. The feedback of the charge density is generally
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program-dependent and the procedure for running charge self-consistent calculations has to be adopted
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accordingly for a given band structure program. Below we describe two implementations based on Wien2k
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and VASP codes.
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Wien2k + dmftproj
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-----------------
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@ -14,8 +20,7 @@ Wien2k + dmftproj
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construct the Wannier functions. For this step, see either sections
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:ref:`conversion`, or the extensive :download:`dmftproj manual<images_scripts/TutorialDmftproj.pdf>`.
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In order to do charge self-consistent calculations, we have to tell the band structure program about the
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changes in the charge density due to correlation effects. In the following, we discuss how to use the
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In the following, we discuss how to use the
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:ref:`TRIQS <triqslibs:welcome>` tools in combination with the :program:`Wien2k` program.
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We can use the DMFT script as introduced in section :ref:`singleshot`,
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@ -118,6 +123,26 @@ the convergence.
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In the section :ref:`DFTDMFTtutorial` we will see in a detailed
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example how such a self-consistent calculation is performed from scratch.
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VASP + PLOVasp
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--------------
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.. warning::
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This is a preliminary documentation valid for the alpha-version of the interface.
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Modifications to the implementation might be introduced before the final release.
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Unlike Wien2k implementation the charge self-consistent DMFT cycle
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in the framework of PLOVasp interface is controlled by an external script.
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Because of the specific way the DFT self-consistency is implemented in VASP
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the latter has to run parallel to the DMFT script, with the synchronisation being
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ensured by a lock file. PLOVasp interface provides a shell-script :program:`vasp_dmft.sh`
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which takes care of the process management. The user must, however, specify a path
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to VASP code and provide the DMFT Python-script.
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The user-provided script is almost the same as for Wien2k charge self-consistent
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calculations with the main difference that its functionality (apart from
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the lines importing other modules) should be placed inside a function `dmft_cycle()`
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which will be called every DMFT cycle. Another difference is the way
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function `calc_density_correction()` works.
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Other DFT codes
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---------------
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@ -139,3 +139,16 @@ Optional group parameters:
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File of transformation matrices
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"""""""""""""""""""""""""""""""
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.. warning::
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The description below applies only to collinear cases (i.e. without spin-orbit
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coupling). In this case the matrices are spin-independent.
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The file specified by option `TRANSFILE` contains transformation matrices
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for each ion. Each line must contain a series of floats whose number is either equal to
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the number of orbitals :math:`N_{orb}` (in this case the transformation matrices
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are assumed to be real) or to :math:`2 N_{orb}` (for the complex transformation matrices).
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The number of lines :math:`N` must be a multiple of the number of ions :math:`N_{ion}`
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and the ratio :math:`N / N_{ion}`, then, gives the dimension of the transformed
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orbital space. The lines with floats can be separated by any number of empty or
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comment lines which are ignored.
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