gilbert

Full name: ase2sprkkr.input_parameters.definitions.gilbert

Description

Gilbert task input parameters definition

Description of the sections and parameters

GILBERT - The Gilbert damping parameter calculation

INPUT PARAMETERS gilbert contains:
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        SECTION CONTROL contains:
    -----------------------------
        DATASET : String                  The custom field for the description of the problem - the output files will have called 'DATASET.<ext>'.
        ADSI : FixedValue(GILBERT) ≝ GILBERT  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 ≝ 1  (optional)    If it is 0, RWS is taken from the potential file and scaled. If 1, RWS is calculated by scaling the muffin-tin radii by a common scaling factor. (This setting is forced in the case of FULLPOT.)
        KRMT : AnyOf(0,1,2,3,4,5,6)  (optional)

            Possible values:
              0         RMT is taken from the potential file
              1         RMT = min( x*RWS )
              2         RMT = min( d_ij / 2 )
              3         RMT from atomic charge density (=> KRWS=1)
              4         RMT from atomic Hartree potential (=> KRWS=1)
              5         RMT from total atomic potential (=> KRWS=1)
              6         take average of 3 and 4 (=> KRWS=1)

            It controls how the muffin-tin radii are calculated.

        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:
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        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.


            The mode of BZ-integration used for calculation of the scattering  path operator τ

        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
        KKRMODE : AnyOf(STANDARD-KKR,TB-KKR,LAYER-KKR)  (optional)

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



        SECTION ENERGY contains:
    ----------------------------
        GRID : Array(of Integer) ≝ [3]    Type of the grid for the energy-mesh
        NE : Array(of Integer) ≝ [1]      Number of points in energy-mesh
        ImE : Energy (<Real> [Ry|eV]) ≝ 0.0  (optional)



        SECTION SITES contains:
    ---------------------------
        NL : Array(of Integer) ≝ [4]      Angula momentum cutoff (the first discarded l-space)



        SECTION TASK contains:
    --------------------------
        TASK : FixedValue(GILBERT) ≝ GILBERT
        NTMP : Integer  (optional)        Number of temperature points used for α(T)
        SETFLUCT : AnyOf(MLIN,M_T)  (optional)

            Possible values:
              MLIN      Use linear temperature grid. Takes account only the electron scattering due to lattice vibrations.
              M_T       If NFTET = 1 and NFPHI = 1 but NVIBRA is bigger than 1, only lattice vibrations are taken into account. If NVIBRA = 1 but NFTET is bigger than 1 and NFPHI is bigger than 1, only spin fluctuations are taken into account.

            Finite temperature calculation mode

        NVIBRA : Integer  (optional)      Number of directions for atomic displacements representing thermal lattice vibrations
        TMPMIN : Real  (optional)         Lower limit of the temperature region (SETLFUNC=MLIN).
        TMPMAX : Real  (optional)         Upper limit of the temperature region (SETLFUNC=MLIN)
        FLUCTFIL : String  (optional)     Data file which contains the information about temperature dependent magnetizstion, taken from the experiment or Monte Carlo simulations
        NFTET : Integer  (optional)       Number of grid points specifying θ angle (SETLFUNC=M_T)
        NFPHI : Integer  (optional)       Number of grid points specifying φ angle (SETLFUNC=M_T)

Module Attributes

input_parameters()

The Gilbert damping input parameters definition

Functions

input_parameters()

The Gilbert damping input parameters definition