scf
Full name: ase2sprkkr.input_parameters.definitions.scf
Description
SCF task input parameters definition
Description of the sections and parameters
SCF - calculate a self-consistent potential
INPUT PARAMETERS scf 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(SCF) ≝ SCF 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
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) ≝ [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:
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NITER : Integer ≝ 200 Maximal number of iterations of the SCF cycle
MIX : Real ≝ 0.2 Mixing parameter
VXC : AnyOf(VWN,MJW,VBH,PBE) ≝ VWN
Possible values:
VWN Vosko, Wilk, Nusair
MJW Janak, Williams, Moruzzigit g
VBH von Barth, Hedin
PBE Perdew, Burke, Ernzendorfer GGA
ALG : AnyOf(BROYDEN2,TCHEBY) ≝ BROYDEN2
Possible values:
BROYDEN2 Broyden’s second method
TCHEBY Tchebychev
EFGUESS : Real ≝ 0.7
TOL : Real ≝ 1e-05 Tolerance threshold for the mixing algorithm
ISTBRY : Integer ≝ 1 Start Broyden after ISTBRY iterations
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 SITES contains:
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NL : Array(of Integer) ≝ [3] Angula momentum cutoff (the first discarded l-space)
SECTION TASK contains:
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TASK : FixedValue(SCF) ≝ SCF
Expert options:
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SECTION STRCONST (optional, expert) contains:
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ETA : Real (optional) Ewald parameter
RMAX : Real (optional) Convergency radius in real space
GMAX : Real (optional) Convergency radius in reciprocal space
SECTION CPA (optional, expert) contains:
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NITER : Integer ≝ 20 Maximum number of CPA iterations
TOL : Real ≝ 0.0001 Threshold for stopping CPA-cycle
SECTION MODE (optional, expert) contains:
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SP-SREL : Flag ≝ False work in the spin-polarized scalar-relativistic mode
MDIR : Array(of Integer) ≝ [0 0 1] (array) Common magnetisation direction vector with x, y and z in Cartesian coordinates. The normalisation is arbitrary.
C : Real ≝ 1.0 (array) Scale the speed of light for a given atom type.
SOC : Real ≝ 1.0 (array) Scale the strength of the spin-orbit coupling for atom type.
Module Attributes
SCF task input parameters definition |