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:
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SECTION CONTROL contains:
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DATASET : String ≝ case The custom field for the description of the problem.
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 (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:
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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.
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:
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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:
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GRID : Array(of Integer) ≝ [1]
NE : Array(of Integer) ≝ [300] Number of points in energy-mesh
ImE : Energy (<Real> [Ry|eV]) ≝ 0.0 (optional)
EMINEV : Real ≝ -10.0 Minimum of the energy window in eV with respect to the Fermi level
EMAXEV : Real ≝ -10.0 Maximum of the energy window in eV with respect to the Fermi level
EWORKEV : 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 ≝ 5.0 Imaginary part of the potential in eV (final state)
SECTION SITES contains:
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NL : Array(of Integer) ≝ [4] Angula momentum cutoff (the first discarded l-space)
SECTION TASK contains:
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TASK : FixedValue(ARPES) ≝ ARPES
STRVER : Integer ≝ 0
IQ_AT_SURF : Integer ≝ 2
MILLER_HKL : Array(of Integer of length 3) ≝ [0 0 1] (optional)
NTMP : Integer ≝ 1
TMPMIN : Real ≝ 11.0
CTMPMAX : Real ≝ 11.0
VIBRA : Flag ≝ True (optional)
CNVIBRA : Integer ≝ 14
SECTION SPEC_PH contains:
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THETA : Real ≝ 45.0
PHI : Real ≝ 0.0
POL_P : AnyOf(P,S,C+,C-) ≝ P Polarization of the light
EPHOT : Real ≝ 6675.0 Photon energy in eV
Expert options:
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ALQ : Real ≝ 45.0 (optional) Alignment of polarization vector or pol.ellipsis
DELQ : Real ≝ 0.0 (optional) Phase shift between real and imaginary part of e-vector, delq=90 for circular polarized light
NPOL : AnyOf(0,1,2,3) ≝ 1 (optional)
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)
ICIRC : AnyOf(0,1,2) ≝ 1 (optional)
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
IDREH : AnyOf(0,1,-1) ≝ 0 (optional)
Possible values:
0 linearly polarized (equals icirc=1)
1 right circular polarization
-1 left circular polarization
IFSP : AnyOf(0,1) (optional)
Possible values:
0 fixed
1 variable
THETA_FIX : Real (optional) Light and electrons are at fixed polarization angle
SECTION SPEC_EL contains:
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THETA : Range ≝ 45.0 (optional) Scattering angle
PHI : Range ≝ 0 (optional) Scattering angle
NT : Integer ≝ 1 Number of angular values for a rotation in polar coordinate.
NP : Integer ≝ 1 Number of angular values for a rotation in azimuth coordinate.
POL_E : FixedValue(PZ) ≝ PZ
SPOL : Integer (optional)
PSPIN : Array(of Real of length 3) (optional)
Expert options:
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TYP : AnyOf(0,1,2,3,4) ≝ 1 (optional)
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
ISTR : Array(of Integer of length 2) ≝ [0 0] (optional) beam number (h,k)
POL0 : Array(of Integer of length 3) ≝ [0 0 0] (optional) initial pol.
POL0L : Array(of Integer of length 3) ≝ [0 0 0] (optional) initial pol. in the laboratory system
Q1 : Complex ≝ (1+0j) (optional) Amplitude 1 of the photoelectron used in spin polarized calculations
Q2 : Complex ≝ 0j (optional) Amplitude 2 of the photoelectron used in spin polarized calculations
Q3 : Complex ≝ 0j (optional) Amplitude 3 of the photoelectron used in spin polarized calculations
Q4 : Complex ≝ (1+0j) (optional) Amplitude 4 of the photoelectron used in spin polarized calculations
SECTION SPEC_STR contains:
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N_LAYDBL : Array(of Integer) ≝ [10 10] (optional)
NLAT_G_VEC : Integer ≝ 57
N_LAYER : Integer ≝ 120
SURF_BAR : Array(of Real) ≝ [0.25 0.25] (optional)
TRANSP_BAR : Flag ≝ False (optional)
Module Attributes
ARPES task input parameters definition |