dos

Full name: ase2sprkkr.input_parameters.definitions.dos

Description

DOS task input parameters definition

Description of the sections and parameters

Input parameters for task dos

INPUT PARAMETERS dos contains:
------------------------------
    SECTION CONTROL contains:
    -------------------------
        DATASET : String ≝ case           The custom field for the description of the problem.
        ADSI : FixedValue(DOS) ≝ DOS      Type of the computation.
        POTFIL : String                   The potential file (see SPRKKR documentation for its format). It isn't necessary to set it, it will be set by the calculator.
        KRWS : Integer  (optional)
        PRINT : Integer ≝ 0  (optional)   Verbosity of the output (0-5). Do not affect the results in any way, just the amount of the printed output.
        NONMAG : Flag ≝ False             Set this flag, if it is known that the system considered is non-magnetic. This leads to a higher symmetry and a faster calculation.

    SECTION TAU contains:
    ---------------------
        BZINT : AnyOf(POINTS,WEYL) ≝ POINTS

            Possible values:
              POINTS    special points method
              WEYL      Weyl method


            The Weyl method (BZINT=WEYL) is a point sampling method using more or less ran-
            dom points. The number of k-points used for the integration varies quadratically be-
            tween 0.0 and ImE according to the imaginary part of the energy.

            The special point method (BZINT=POINTS) uses a regular k-point grid with NKTAB
            points. It is the standard method and gives a good compromise concerning accuracy
            and efficiency. For BZINT=POINTS the parameter NKTAB will be adjusted to allow a
            regular mesh.


        NKTAB : Integer ≝ 250  (optional)  Number of points for the special points method
        NKTAB2D : Integer  (optional)     Number of points for the special points method for 2D region of 2D problem
        NKTAB3D : Integer  (optional)     Number of points for the special points method for 3D region of 2D problem
        NKMIN : Integer ≝ 300             Minimal number of k-points used for Weyl integration
        NKMAX : Integer ≝ 500             Maximal number of k-points used for Weyl integration

        Expert options:
        --------------
            CLUSTER : Flag ≝ False  (optional)  Do cluster type calculation.
            NSHLCLU : Integer  (optional)  Number of atomic shells around the central atom of a cluster
            CLURAD : Integer  (optional)  Radius of the cluster in multiples of ALAT.
            IQCNTR : Site  (optional)     The center of the cluster is set at the site position with number IQCNTR of the specified basis.
            ITCNTR : AtomicType  (optional)  The center of the cluster is set at one of the site positions that is occupied by the atomic type ITCNTR.
            NLOUT : Integer ≝ 3  (optional)  The calculated τ -matrix is printed up to lmax=NLOUT.
            MOL : Flag ≝ False  (optional)  Cluster type calculation but for a molecular system. The system is specified as for CLUSTER.

    SECTION ENERGY contains:
    ------------------------
        GRID : Array(of Integer) ≝ [3]
        NE : Array(of Integer) ≝ [300]    Number of points in energy-mesh
        ImE : Energy (<Real> [Ry|eV]) ≝ 0.01  (optional)
        EMIN : Real ≝ -0.2                The real part of the lowest E-value
        EMAX : Real ≝ 1.0

    SECTION TASK contains:
    ----------------------
        TASK : FixedValue(DOS) ≝ DOS

    SECTION SITES contains:
    -----------------------
        NL : Array(of Integer) ≝ [3]      Angula momentum cutoff (the first discarded l-space)

Module Attributes

input_parameters

DOS task input parameters definition