arpes

Full name: ase2sprkkr.input_parameters.definitions.arpes

Description

ARPES task input parameters definition

Description of the sections and parameters

ARPES - Angle resolved photoemission spectroscopy

INPUT PARAMETERS arpes contains:
--------------------------------
        SECTION CONTROL contains:
    -----------------------------
        DATASET : String                  The custom field for the description of the problem - the output files will have called 'DATASET.<ext>'.
        ADSI : FixedValue(ARPES) ≝ ARPES  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
        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) ≝ [1]    Type of the grid for the energy-mesh
        NE : Array(of Integer) ≝ [300]    Number of points in energy-mesh
        ImE : Energy (<Real> [Ry|eV]) ≝ 0.0  (optional)
        EMIN : Real  (optional)           Minimum of the energy window in eV with respect to the Fermi level
        EMINEV : Real ≝ -8.0  (optional)  EMIN, given in eV with respect to the Fermi level
        EMAX : Real  (optional)           Maximum of the energy window in eV with respect to the Fermi level
        EMAXEV : Real ≝ 5.0  (optional)   EMAX in eV with respect to the Fermi level
        EWORK_EV : Real ≝ 4.2             Inner potential of the bulk crystal in eV
        IMV_INI_EV : Real ≝ 0.05          Imaginary part of the potential in eV (initial state)
        IMV_FIN_EV : Real ≝ 2.0           Imaginary part of the potential in eV (final state)



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



        SECTION TASK contains:
    --------------------------
        TASK : AnyOf(ARPES,AIPES,SPLEED,BAND) ≝ ARPES

            Possible values:
              ARPES     Angle resolved photoemission spectroscopy
              AIPES     Angle integrated photoemission spectroscopy
              SPLEED    Spin polarized LEED (experimental feature)
              BAND      band structure calculations (experimental feature)

            Type of the calculation

        IQ_AT_SURF : Site ≝ 1  (optional)
        MILLER_HKL : Array(of Integer of length 3) ≝ [0 0 1]  (optional)
        CRYS_VEC : Flag ≝ True            Miller indices with respect to crystalographic primitive vectors

        Expert options:
        --------------
            STRVER : Integer ≝ 1  (optional, expert, always add)  Set to 0 to supply the ARPES input file 'struc.inp' manually (and do not generate it).
            INPVER : Integer ≝ 1  (optional, expert, always add)  Set to 0 to use an old input.inp from old rslab



        SECTION SPEC_PH contains:
    -----------------------------
        THETA : Real ≝ 45.0               Direction of the photon (the polar coordinate)
        PHI : Real ≝ 0.0                  Direction of the photon (the azimuth coordinate)
        POL_P : AnyOf(P,S,C+,C-) ≝ P      Polarization of the light
        EPHOT : Real ≝ 25.0               Photon energy in eV

        Expert options:
        --------------
            ALQ : Real ≝ 45.0  (optional, expert)  Alignment of polarization vector or pol.ellipsis
            DELQ : Real ≝ 0.0  (optional, expert)  Phase shift between real and imaginary part of e-vector, delq=90 for circular polarized light
            NPOL : AnyOf(0,1,2,3) ≝ 1  (optional, expert)

                Possible values:
                  0         unpolarized and p-s dichroism for the calculation
                  1         p-pol or rcp or elliptical (depends on icirc, etc.)
                  2         s-pol or lcp or elliptical (depends on icirc, etc.)
                  3         dichroism (ddad, ldad)

                Controls the polarization and dichroism

            ICIRC : AnyOf(0,1,2) ≝ 1  (optional, expert)

                Possible values:
                  0         elliptically pol. light: alq, delq arbitrary
                  1         linear pol. light: alq arbitrary, delq=0
                  2         circular pol. light: alq=45, delq = 90

                controls the polarization and dichroism

            IDREH : AnyOf(0,1,-1) ≝ 0  (optional, expert)

                Possible values:
                  0         linearly polarized (equals icirc=1)
                  1         right circular polarization
                  -1        left circular polarization

                Helicity of the photons

            IFSP : AnyOf(0,1)  (optional, expert)

                Possible values:
                  0         fixed
                  1         variable

                Photon azimuth angle type

            THETA_FIX : Real  (optional, expert)  Light and electrons are at fixed polarization angle



        SECTION SPEC_EL contains:
    -----------------------------
        THETA : Range  (optional)         Scattering angle
        PHI : Range  (optional)           Scattering angle
        NT : Integer  (optional)          Number of angular values for a rotation in polar coordinate.
        NP : Integer  (optional)          Number of angular values for a rotation in azimuth coordinate.
        KA : Range  (optional)            Scatering in momentum space
        K1 : Range  (optional)            Translating vector of the scatering in momentum space
        NK1 : Integer  (optional)         Number of momentum steps for the integration
        K2 : Range  (optional)            Translating vector 2 of the scatering in momentum space
        NK2 : Integer  (optional)         Number of momentum steps 2 for the integration
        K3 : Range  (optional)            Translating vector 3 of the scatering in momentum space
        NK3 : Integer  (optional)         Number of momentum steps 3 for the integration
        K4 : Range  (optional)            Translating vector 4 of the scatering in momentum space
        NK4 : Integer  (optional)         Number of momentum steps 4 for the integration
        POL_E : FixedValue(PZ) ≝ PZ
        SPOL : Integer  (optional)
        PSPIN : Array(of Real of length 3)  (optional)
        BETA1 : Real  (optional)          Begin of the rotation
        BETA2 : Real  (optional)          End of the rotation
        ROTAXIS : Array(of Integer of length 3)  (optional)  Axis of the rotation

        Expert options:
        --------------
            TYP : AnyOf(0,1,2,3,4) ≝ 1  (optional, expert)

                Possible values:
                  0         i(e) diagram
                  1         rotation diagram -> phi scan
                  2         scattering-angle diagram -> theta scan
                  3         orthonormal projection
                  4         stereographic projection

                3,4 only for angular resolved
                pe (ups, xps) note: nt=np-> nx,ny

                Crystal coordinats in splout, xpsrun, or upsrun

            ISTR : Array(of Integer of length 2) ≝ [0 0]  (optional, expert)  beam number (h,k)
            POL0 : Array(of Integer of length 3) ≝ [0 0 0]  (optional, expert)  initial pol.
            POL0L : Array(of Integer of length 3) ≝ [0 0 0]  (optional, expert)  initial pol. in the laboratory system
            Q1 : Complex ≝ (1+0j)  (optional, expert)  Amplitude 1 of the photoelectron used in spin polarized calculations
            Q2 : Complex ≝ 0j  (optional, expert)  Amplitude 2 of the photoelectron used in spin polarized calculations
            Q3 : Complex ≝ 0j  (optional, expert)  Amplitude 3 of the photoelectron used in spin polarized calculations
            Q4 : Complex ≝ (1+0j)  (optional, expert)  Amplitude 4 of the photoelectron used in spin polarized calculations



        SECTION SPEC_STR contains:
    ------------------------------
        N_LAYDBL : Array(of Integer) ≝ [10 10]  (optional)
        NLAT_G_VEC : Integer ≝ 57
        N_LAYER : Integer ≝ 50
        SURF_BAR : Array(of Real) ≝ [0.25 0.25]  (optional)
        TRANSP_BAR : Flag ≝ False  (optional)

Module Attributes

input_parameters()

ARPES task input parameters definition

Functions

input_parameters()

ARPES task input parameters definition