diff --git a/doc/vasp/source/config.rst b/doc/vasp/source/config.rst index e7a2cf60..b550d64b 100644 --- a/doc/vasp/source/config.rst +++ b/doc/vasp/source/config.rst @@ -50,8 +50,14 @@ it must be given here using parameter *EFERMI*. Note that if this parameter is given it will override a value that might have been read from VASP files. **Optional parameters:** - - + - *BASENAME* (string): a basename for output files. The filenames will be + of the form '.*'. + - *DOSMESH* (float, float, int): if this parameter is provided the projected + DOS for each projected shell will be generated, with the energy mesh parameters + given by the energy range (two floats) and the number of points (int). It is also + possible to omit the energy range, in which case it will be set to the energy window + of the corresponding projector group. + Section [Shell ] -------------------- @@ -62,20 +68,40 @@ make sure that there are no sections with the same name, in which case one of them will be ignored by config parser. **Required parameters:** + - *IONS* ([int]): provides a list of ions. The list can be either given by a explicit enumeration of ion indices or by a range `N1..N2` (ions `N1` and `N2` will be included). - *LSHELL* (int): orbital number `l` of the shell (`l = 0,1,2,3` for `s,p,d,f`, respectively). + **Optional parameters:** - - *RTRANSFORM*, *CTRANSFORM* (matrix of floats): transformation matrices + + - *TRANSFORM* (matrix of floats): transformation matrices (real or complex) that are applied to projectors before orthogonalization. The number of columns `Nc` must be consistent with the number of orbitals - (`Nc = (l+1)**2` for real matrices and `Nc = 2(l+1)**2` for complex ones). - The dimension of the resulting orbital space is determined by the number of rows. - Note that if the calculation is spin-polarized, both matrix dimensions should be - doubled. + (`Nc = 2l+1` for real matrices and `Nc = 2(2l+1)` for complex ones). + The dimension of the resulting orbital subspace is determined by the number of rows. - *TRANSFILE* (str): file containing transformation matrices for individual ions. + The file must contain rows of floats. Empty lines and lines starting with '#' are ignored. + The data is interpreted as follows: + + * The number of rows is divided by the number of ions to give the number + of rows per ion, `Nr`. + * The number of columns is divided by `Nm = 2 * l + 1` to give `nsize`. + There are, then, three options: + + #. if `nc_flag = 0`, i.e. a calculation is collinear (no spin-orbit coupling), + and `nsize = 1` the matrices are considered to be real; + #. if `nc_flag = 0` and `nsize = 2` the matrices are considered to be complex; + #. if `nc_flag = 1`, i.e. a calculation is non-collinear, it is expected + that `nsize = 4`, and the matrices are considered to be complex and + spin-dependent. + + * The subspace dimension is determined simply as `Ndim = Nr / nsize`. + + In all cases when a division is performed the result must be integer. Otherwise, + the matrices are considered to be inconsistent. - *EMIN*, *EMAX* (float): energy window. Should be given only if no excplicit groups is specified. Otherwise, the values are overriden by group parameters.