phagen
Full name: ase2sprkkr.input_parameters.definitions.phagen
Description
PHAGEN task input parameters definition
Description of the sections and parameters
PHAGEN
INPUT PARAMETERS phagen 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(PHAGEN) ≝ PHAGEN 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 TASK contains:
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TASK : FixedValue(PHAGEN) ≝ PHAGEN
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
KKRMODE : AnyOf(STANDARD-KKR,TB-KKR,LAYER-KKR) (optional)
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 : 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:
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GRID : Array(of Integer) ≝ [5] Type of the grid for the energy-mesh
NE : Array(of Integer) ≝ [32] Number of points in energy-mesh
ImE : Energy (<Real> [Ry|eV]) ≝ 0.0 (optional)
EMIN : Real (optional) The real part of the lowest E-value
EMINEV : Real (optional) EMIN, given in eV with respect to the Fermi level
SECTION SCF contains:
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NITER : Integer ≝ 200 Maximal number of iterations of the SCF cycle
MIX : Real ≝ 0.2 Mixing parameter
MIXOP : Real (optional)
VXC : AnyOf(VWN,MJW,VBH,PBE,PW92,EV-GGA,BJ,MBJ) ≝ VWN
Possible values:
VWN Vosko, Wilk, Nusair (type: LDA, libxc equivalent: LDA_C_VWN)
MJW Janak, Williams, Moruzzigit g (type: LDA, libxc equivalent: -)
VBH von Barth, Hedin (type: LDA, libxc equivalent: LDA_C_VBH)
PBE Perdew, Burke, Ernzendorfer GGA (type: GGA, libxc equivalent: GGA_X_PBE)
PW92 Perdew Wang (type: GGA, libxc equivalent: GGA_X_PW91)
EV-GGA Engel and Vosko GGA (type: GGA, libxc equivalent: GGA_X_EV93)
BJ Becke-Johnson (type: metaGGA, libxc equivalent: MGGA_X_BJ06)
MBJ modified Becke-Johnson (type: metaGGA, libxc equivalent: MGGA_X_BJ06)
parametrisation of the exchange-correlation potential
ALG : AnyOf(BROYDEN2,TCHEBY) ≝ BROYDEN2
Possible values:
BROYDEN2 Broyden’s second method
TCHEBY Tchebychev
Mixing algorithm
EFGUESS : Real (optional) Skip the Fermi energy search in the beginning.
TOL : Real ≝ 1e-05 Tolerance threshold for the mixing algorithm
ISTBRY : Integer ≝ 1 Start Broyden after ISTBRY iterations
FULLPOT : Flag ≝ False Non-spherical callculation (full-potential) instead of ASA
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
QIONSCL : 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
<TODO: change to something meaningfull>
Module Attributes
PHAGEN - PHAGEN task input parameters definition |
Functions
PHAGEN - PHAGEN task input parameters definition |