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Fix a few documentation issue of the VASP converter
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@ -189,10 +189,14 @@ Interface with VASP
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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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Note that this VASP interface relies on new options introduced since version
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5.4.x.
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Additionally, the interface only works correctly if the k-point symmetries
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are turned off during the VASP run (ISYM=-1).
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The output of raw (non-normalized) projectors is controlled by an INCAR option
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LOCPROJ whose complete syntax is described in the 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 project onto.
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@ -222,6 +226,9 @@ In order to use the projectors generated by VASP for defining an
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impurity problem they must be processed, i.e. normalized, possibly
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transformed, and then converted to a format suitable for DFT_tools scripts.
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Currently, it is necessary to add the Fermi energy by hand as the fifth value
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in the first line of the LOCPROJ file before the next steps can be executed.
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The processing of projectors is performed by the program :program:`plovasp`
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invoked as
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@ -250,7 +257,12 @@ Option **TRANSFORM** is optional but here it is specified to extract
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only three :math:`t_{2g}` orbitals out of five `d` orbitals given by
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:math:`l = 2`.
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For the conversion to a h5 file we use on the python level (in analogy to the Wien2kConverter)::
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from triqs_dft_tools.converters.vasp_converter import *
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Converter = VaspConverter(filename = filename)
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Converter.convert_dft_input()
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A general H(k)
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--------------
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@ -345,7 +345,7 @@ class Poscar:
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----------
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vasp_dir (str) : path to the VASP working directory [default = `./']
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plocar_filename (str) : filename [default = `PLOCAR']
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plocar_filename (str) : filename [default = `POSCAR']
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"""
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# Convenince local function
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@ -465,7 +465,7 @@ class Kpoints:
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----------
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vasp_dir (str) : path to the VASP working directory [default = `./']
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plocar_filename (str) : filename [default = `PLOCAR']
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plocar_filename (str) : filename [default = `IBZKPT']
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"""
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