wunfiles Subroutine

Number of Matsubara Poles (EMESHT)

number of E points (EMESHT) for the contour integration

number of E points (EMESHT) for the contour integration

number of E points (EMESHT) for the contour integration

Temperature

Energies needed in EMESHT

Energies needed in EMESHT

Fermi energy

Number of poles for the semicore contour

Number of energy points for the semicore contour

Number of energy points for the semicore contour

Number of energy points for the semicore contour

Temperature of semi-core contour

Non-spherical part of the potential

Spherical part of the potential

Potential constants

potential (spherical part)

magnetic field

radial mesh

atomic number (cast integer)

index of the WS radius

shift of the REL radial mesh with respect no NREL

number of scf iterations

Charge moments of each atom of the (left/right) host

Core energies

Angular momentum of core states

Number of core states

$\theta$ angle of the agnetization with respect to the z-axis

$\phi$ angle of the agnetization with respect to the z-axis

Rotation matrices to change between LOCAL/GLOBAL frame of reference for magnetisation!> Oz or noncollinearity

0 (MT), 1(ASA), 2(Full Potential)

Number of kinds of atoms in unit cell

Number of atoms in unit cell

Number of ineq. positions in unit cell

Number of diff. ref. potentials

Counter for spin directions

Number of reference clusters

Number of Born approximation

Number of panels in non-MT-region

R points of panel borders

Lattice constant in a.u.

Nuclear charge

Radial mesh ( in units a Bohr)

Derivative dr/di

Ref. pot. card at position

Muffin-tin radius of reference system

Number of nonzero gaunt coefficients

Pointer array for icleb()

GAUNT coefficients (GAUNT)

Pointer array

Atom at site in cluster

Cluster around atomic sites

Real space position of atom in cluster

Number of atoms in cluster

l of lm=(l,m) (GAUNT)

Type of solver

Speed of light scaling

Enables the calculation of off-diagonal elements of the GF.(0=SCF/DOS; 1=cluster; -1=custom)

Do not print or print (0/1) the KKRFLEX_* files

Number of basis layers of left host (repeated units)

Number of basis layers of right host (repeated units)

NCPA = 0/1 CPA flag

ICPA = 0/1 site-dependent CPA flag

Max. number of CPA iterations

Convergency tolerance for CPA-cycle

Position of atoms in the unit cell in units of bravais vectors

EZ of atom at site in cluster

Index of atoms/pairs per shell (ij-pairs); nshell(0) = number of shells

Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell

Corresponding index of the sites I/J in (NSH1/2) in the unit cell in a shell

Linear pointer, specifying whether the block (i,j) has to be calculated needs set up for ICC=-1, not used for ICC=1

Linear pointer, assigns pair (i,j) to the rotation bringing GS into Gij

Linear pointer, assigns pair (i,j) to a shell in the array GS(,,*,NSHELD)

number of GF pairs IJ to be calculated as determined from IJTABCALC<>0

0: no rotation of the magnetisation; 1: individual rotation of the magnetisation for every site

Kind of atom at site in elem. cell

The site on which an atom is located on a given site

Number of diff. atom types located

Concentration of a given atom

unitary/antiunitary symmetry flag

Inversion scheme

Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation

NREL REAL spher. harm. > CMPLX. spher. harm. NREL CMPLX. spher. harm. > REAL spher. harm.

Non-relat. CMPLX. spher. harm. > (kappa,mue) (kappa,mue) > non-relat. CMPLX. spher. harm.

Non-relat. REAL spher. harm. > (kappa,mue) (kappa,mue) > non-relat. REAL spher. harm.

Constants for exponential R mesh

Constants for exponential R mesh

Number of intervals in x-direction for k-net in IB of the BZ

Number of intervals in y-direction for k-net in IB of the BZ

Number of intervals in z-direction for k-net in IB of the BZ

Index for WS cell

shape function THETA=0 outer space THETA =1 inside WS cell in spherical harmonics expansion

Maximum l component in potential expansion

(LPOT+1)**2

Number of repeated basis for right host to get converged electrostatic potentials

Number of repeated basis for left host to get converged electrostatic potentials

If True a matching with semi-inifinite surfaces must be performed

Type of mixing scheme used (0=straight, 4=Broyden 2nd, 5=Anderson)

Magnitude of the mixing parameter

Convergence parameter for the potential

Number of SCF steps to remember for the Broyden mixing

Position of atoms in the unit cell in units of bravais vectors

Exact treatment of WS cell

Calculation of the total energy On/Off (1/0)

Type of xc-potential 0=vBH 1=MJW 2=VWN 3=PW91

Scale magnetic moment (0! Lambda_XC! 1, 0=zero moment, 1= full moment)

Constraint of spin pol.

Calculation of the forces

0,1 : non/-vanishing lm=(l,m) component of non-spherical potential

lm=(l,m) of 'nfund'th nonvanishing component of non-spherical pot.

Muffin-tin radius of true system

Adapted muffin-tin radius

Wigner Seitz radius

R point at MT radius

R point for potential cutting

Max R for spherical treatment

R point at WS radius

flag to perform LDA+U

Iteration index for LDA+U

number of atoms on which LDA+U is applied

angular momentum QNUM for the atoms on which LDA+U should be applied (-1 to switch it OFF)

integer pointer connecting the NTLDAU atoms to heir corresponding index in the unit cel

input U parameter for each atom

input J parameter for each atom

the energies of the projector's wave functions (REAL)

calculated Coulomb matrix elements (EREFLDAU)

potential matrix

Dimension for energy-dependent arrays

IRM-IRNSD

Maximum number of radial points

Number of potentials for storing non-sph. potentials

(2(KREL+KORBIT)+(1-(KREL+KORBIT))NSPIND)*NATYP)

NEMB+1

(KREL+KORBIT+1)(LMAX+1)^2

Number of panels in non-spherical part

Maximum l component in wave function expansion

Number of Clebsch-Gordon coefficients

Maximum number of atoms in a TB-cluster

Maximum number of different TB-clusters

(2LMAX+1)*2

2*LMAX+1

Number of real space vectors rr

Number of blocks of the GF matrix that need to be calculated (NATYP + off-diagonals in case of impurity)

Size of the cluster for impurity-calculation output of GF should be 1, if you don't do such a calculation

KREL+(1-KREL)*(NSPIN+1)

Shape functions parameters in non-spherical part

Shape functions parameters in non-spherical part

Number of cells (shapes) in non-spherical part

(2LPOT+1)*2

Shape functions parameters in non-spherical part

Switch for non-relativistic/relativistic (0/1) program. Attention: several other parameters depend explicitly on KREL, they are set automatically Used for Dirac solver in ASA

Number of Chebychev pannels for the new solver

Variables for the pannels for the new solver

Variables for the pannels for the new solver

NSPIND-KORBIT

Spin-orbit scaling

Tolerance for r<tolrdif (a.u.) to handle vir. atoms

LLY!> 0 : apply Lloyds formula

Energy difference for numerical derivative

verbosity level for timings and output: 0=old default, 1,2,3 = timing and ouput verbosity level the same (low,medium,high)

!! scheme for MPI parallelization: 0 = automatic (default), 1 = atoms, 2 = energies, 3 = select best of (1,2)

id to specify modified straight mixing scheme: 0=normal, 1=alternating mixing factor (i.e. reduced mixing factor in every odd iteration), 2=charge-neurality based mixing factor (former: 'alt mix' and 'spec mix')