gilbert
Full name: ase2sprkkr.input_parameters.definitions.gilbert
Description
Gilbert task input parameters definition
Description of the sections and parameters
GILBERT - The Gilbert damping parameter calculation
INPUT PARAMETERS gilbert contains:
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SECTION CONTROL contains:
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DATASET : String The custom field for the description of the problem - the output files will have called 'DATASET.<ext>'.
ADSI : FixedValue(GILBERT) ≝ GILBERT 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:
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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.
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:
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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:
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GRID : Array(of Integer) ≝ [3]
NE : Array(of Integer) ≝ [1] Number of points in energy-mesh
ImE : Energy (<Real> [Ry|eV]) ≝ 0.0 (optional)
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(GILBERT) ≝ GILBERT
NTMP : Integer (optional) Number of temperature points used for α(T)
SETFLUCT : AnyOf(MLIN,M_T) (optional)
Possible values:
MLIN Use linear temperature grid. Takes account only the electron scattering due to lattice vibrations.
M_T If NFTET = 1 and NFPHI = 1 but NVIBRA is bigger than 1, only lattice vibrations are taken into account. If NVIBRA = 1 but NFTET is bigger than 1 and NFPHI is bigger than 1, only spin fluctuations are taken into account.
Finite temperature calculation mode
NVIBRA : Integer (optional) Number of directions for atomic displacements representing thermal lattice vibrations
TMPMIN : Real (optional) Lower limit of the temperature region (SETLFUNC=MLIN).
TMPMAX : Real (optional) Upper limit of the temperature region (SETLFUNC=MLIN)
FLUCTFIL : String (optional) Data file which contains the information about temperature dependent magnetizstion, taken from the experiment or Monte Carlo simulations
NFTET : Integer (optional) Number of grid points specifying θ angle (SETLFUNC=M_T)
NFPHI : Integer (optional) Number of grid points specifying φ angle (SETLFUNC=M_T)
Module Attributes
The Gilbert damping input parameters definition |