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The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.
94 lines
4.0 KiB
ReStructuredText
94 lines
4.0 KiB
ReStructuredText
Input Config-file
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=================
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A config-file describes subsets of PLOs that are to be generated.
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The PLOs are defined in terms of `shells` determined uniquely by an orbital
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number `l` and a set of ions (nomrmally, of the same sort).
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The shells are further combined into `groups` such that PLO in each group
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are orthogonalized together. This, for instance, allows to create a group of several
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mutually orthogonal subsets of PLOs.
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A group is characterized by a single projection energy window.
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A config-file contains three types of sections:
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- **[General]** : providing information applicable to all projected shells
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(e.g. Fermi level)
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- **[Shell <Ns>]** : each section like this describes a PLO shell, with the index
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`Ns` used for referencing
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- **[Group <tag>]** : describes shell groups
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The format requirements are relatively flexible. A config-file must contain
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at least one `[Shell]` section. If there is only one shell defined, it is possible
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to specify the energy window by providing parameters `EMIN`, `EMAX` (see below)
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right in this section, in which case a group
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will be created automatically and the `[Group]` section can be omitted.
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If, nevertheless, a group referencing the single shell is explicitly given
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the energy window parameters provided in the `[Group]` have higher priority
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and in case of conflict with `[Shell]` section a warning is issued.
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An example of a config-file:
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.. literalinclude:: adv_example.cfg
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Here two shells, one corresponding to `d` states on ions 5-8, another to `p`
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states of ions 9-20, are created. They form a single group that, by default, will be
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orthogonalized within a window `[-7.6, 2.7]` eV. Also Fermi level is explicitly
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specified, which might be necessary sometimes, e.g., for non-self-consistent calcuation
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of the band structure.
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Below, the sections and their parameters are described.
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All parameter names are case-insensitive.
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Section [General]
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-----------------
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**Required parameters:**
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In principle, there are unconditionally required parameters in this section.
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However, if VASP data file do not contain a meaningful value of the Fermi level
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it must be given here using parameter *EFERMI*. Note that if this parameter
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is given it will override a value that might have been read from VASP files.
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**Optional parameters:**
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Section [Shell <Ns>]
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--------------------
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Defines a projected shell with an integer index `<Ns>`. Ideally, the indices should
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run uniformly starting from 1. However, since they are used only to reference
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shells in group sections, their values are not important. One should only
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make sure that there are no sections with the same name, in which case one
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of them will be ignored by config parser.
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**Required parameters:**
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- *IONS* ([int]): provides a list of ions. The list can be either given
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by a explicit enumeration of ion indices or by a range `N1..N2` (ions `N1` and `N2`
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will be included).
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- *LSHELL* (int): orbital number `l` of the shell (`l = 0,1,2,3` for `s,p,d,f`, respectively).
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**Optional parameters:**
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- *RTRANSFORM*, *CTRANSFORM* (matrix of floats): transformation matrices
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(real or complex) that are applied to projectors before orthogonalization.
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The number of columns `Nc` must be consistent with the number of orbitals
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(`Nc = (l+1)**2` for real matrices and `Nc = 2(l+1)**2` for complex ones).
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The dimension of the resulting orbital space is determined by the number of rows.
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Note that if the calculation is spin-polarized, both matrix dimensions should be
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doubled.
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- *TRANSFILE* (str): file containing transformation matrices for individual ions.
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- *EMIN*, *EMAX* (float): energy window. Should be given only if no excplicit groups
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is specified. Otherwise, the values are overriden by group parameters.
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Section [Group <tag>]
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---------------------
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Defines a group of shells. Note that the group tag can be any string without whitespaces.
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It will be used to tag intermediate output files.
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**Required parameters:**
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- *SHELLS* ([int]): indices refering to shells forming the group.
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- *EMIN*, *EMAX*: the bottom and top of the energy window with respect to the Fermi level.
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