phagen

Full name: ase2sprkkr.input_parameters.definitions.phagen

Description

PHAGEN task input parameters definition

Description of the sections and parameters

PHAGEN

INPUT PARAMETERS phagen 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(PHAGEN) ≝ PHAGEN  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:
    -------------------------
        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

        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 : Integer  (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) ≝ [5]
        NE : Array(of Integer) ≝ [32]     Number of points in energy-mesh
        ImE : Energy (<Real> [Ry|eV]) ≝ 0.0  (optional)
        EMIN : Real ≝ -0.2                The real part of the lowest E-value



        SECTION SCF contains:
    -------------------------
        NITER : Integer ≝ 200             Maximal number of iterations of the SCF cycle
        MIX : Real ≝ 0.2                  Mixing parameter
        MIXOP : Real  (optional)
        VXC : AnyOf(VWN,MJW,VBH,PBE,PW92,EV-GGA,BJ,MBJ) ≝ VWN

            Possible values:
              VWN       Vosko, Wilk, Nusair
              MJW       Janak, Williams, Moruzzigit g
              VBH       von Barth, Hedin
              PBE       Perdew, Burke, Ernzendorfer GGA
              PW92      Perdew Wang
              EV-GGA    Engel and Vosko GGA
              BJ        Becke-Johnson
              MBJ       modified Becke-Johnson

            parametrisation of the exchange-correlation potential

        ALG : AnyOf(BROYDEN2,TCHEBY) ≝ BROYDEN2

            Possible values:
              BROYDEN2  Broyden’s second method
              TCHEBY    Tchebychev

            Mixing algorithm

        EFGUESS : Real  (optional)        Skip the Fermi energy search in the beginning.
        TOL : Real ≝ 1e-05                Tolerance threshold for the mixing algorithm
        ISTBRY : Integer ≝ 1              Start Broyden after ISTBRY iterations
        FULLPOT : Flag ≝ False            Non-spherical callculation (full-potential) instead of ASA
        ITDEPT : Integer ≝ 40             Iteration depth for Broyden algorithm (length of used history)
        QION : Array(of Real)  (optional)  Guess for the ionic charges Qt for atomic types
        MSPIN : Array(of Real)  (optional)  Guess for the magnetic moment μ_{spin,t} for atomic types
        USEVMATT : Flag ≝ False           Set up the starting potential using the original Mattheissconstruction for the potential V instead of the charge density



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





<TODO: change to something meaningfull>

Module Attributes

input_parameters

PHAGEN - PHAGEN task input parameters definition