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:
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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(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:
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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) ≝ [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:
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TASK : FixedValue(DOS) ≝ DOS
SECTION SITES contains:
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NL : Array(of Integer) ≝ [3] Angula momentum cutoff (the first discarded l-space)
Module Attributes
DOS task input parameters definition |