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

0 (MT), 1(ASA)

Type of xc-potential 0=MJW 1=vBH 2=VWN 3=PW91 4=PBE 5=PBEsol

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

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

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

Maximum number of radial points

Not real used, IPFE should be 0

Not real used, IPFE should be 0

Not real used, IPFE should be 0

number of principal layers used for slab-inversion

scalar-relativistic (nsra==2) or non-relativistic (nsra==1)

Maximum l component in potential expansion

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

Number of nonzero gaunt coefficients

Number of Born approximation

Number of atoms in unit cell

Number of 'embedding' positions

Maximum l component in wave function expansion

Number of reference clusters

Number of diff. ref. potentials

Number of Matsubara Poles (EMESHT)

number of E points (EMESHT) for the contour integration going up

number of E points (EMESHT) for the contour integration goind parallel to the real axis

number of E points (EMESHT) for the contour integration going down

(LMAX+1)^2 wihtout spin doubling

(LPOT+1)**2

counter scf iterations

Number of Chebychev pannels for the new solver

Number of ineq. positions in unit cell

Number of kinds of atoms in unit cell

Unit specifier for potential card

0,1,2 : non / scalar relat. / full Dirac calculation

Counter for spin directions

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

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

inversion mode, 0=full inversion, 1= banded matrix, 2= supercell, 3=godfrin; default signals that inversion mode was not set yet

0,1: no / yes external magnetic field

Number of SCF steps to remember for the Broyden mixing

INS for reference pot. (usual 0)

Exact treatment of WS cell

number of energy points in complex energy contour

Parameter controling the potential shift after mixing

Calculation of the forces

Number of energy points for the semicore contour

Number of energy points for the semicore contour

Number of energy points for the semicore contour

Number of principal layer

Number of basis layers of left host (repeated units)

Number of basis layers of right host (repeated units)

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

Number of different k-meshes

Number of intervals from [R_LOG] to muffin-tin radius Used in conjunction with runopt NEWSOSOL

Number of intervals from nucleus to [R_LOG] Used in conjunction with runopt NEWSOSOL

Number of poles for the semicore contour

number of scf iterations

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

for selected potential shift: atom index of potentials to be shifted by VCONST

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 = determine automatically (default), 1 = atoms, 2 = energies, 3 = after 2 runs with (1 and 2), select best option.

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')

Temperature

Factor for increased linear mixing of magnetic part of potential compared to non-magnetic part.

Lower value (in Ryd) for the energy contour

Maximum value (in Ryd) for the DOS calculation Controls also [NPT2] in some cases

Lattice constant in a.u.

Ewald summation cutoff parameter for real space summation

Ewald summation cutoff parameter for reciprocal space summation

Radius up to which log-rule is used for interval width. Used in conjunction with runopt NEWSOSOL

Parameter for the screening cluster along the z-direction

Parameter for the screening cluster along the x-y plane

Convergence parameter for the potential

Value of potential shift in the first iteration in Ry

Value of external magnetic field in Ry, for initial potential shift in spin polarised case

Magnitude of the mixing parameter

Scaling factors for rbasis

Scaling factors for rbasis

Scaling factors for rbasis

Fermi energy

Temperature of semi-core contour

For distance between scattering-centers smaller than [], free GF is set to zero. Units are Bohr radii.

Unit cell volume

Top of semicore contour in Ryd.

Bottom of semicore contour in Ryd

Initial normalization factor for semicore states (approx. 1.)

Type of solver

File identifiers

Potential file name

Shape function file name

Default name of scoef file

File identifiers

True: Initial spin polarization; false: no initial spin polarization

Cluster around atomic sites

R point for potential cutting

R point at MT radius

number of shape function components in cell 'icell'

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

Number of panels in non-MT-region

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

R point at WS radius

Max R for spherical treatment

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

Number of atoms in cluster

Number of core states

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

Initial spin polarisation

Constraint of spin pol.

Ref. pot. card at position

Index for WS cell

Linear pointers, similar to NSH1/NSH2 but giving the actual index of sites I,J = 1,NATOMIMP in the cluster

Linear pointers, similar to NSH1/NSH2 but giving the actual index of sites I,J = 1,NATOMIMP in the cluster

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

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

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

Atom at site in cluster

EZ of atom at site in cluster

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

Angular momentum of core states

Pointer array

R points of panel borders

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

Kind of atom at site in elem. cell

Pointer array for icleb()

Potential constants

Vector to define how to repeat the basis of the right host

Vector to define how to repeat the basis of the left host

Reciprocal basis vectors

Bravais lattice vectors

Constants for exponential R mesh

Constants for exponential R mesh

Integr. weights for Legendre polynomials

Nuclear charge

Muffin-tin radius of true system

Wigner Seitz radius

Scaling factor for radius MT

Adapted muffin-tin radius

Muffin-tin radius of reference system

R point at which full-potential treatment starts

Spin-orbit scaling

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

Radial mesh ( in units a Bohr)

Set of real space vectors (in a.u.)

Derivative dr/di

GAUNT coefficients (GAUNT)

Spherical part of the potential

Speed of light scaling

Core energies

Vectors of the basis for the left host

Vectors of the basis for the right host

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

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

Spherical harmonics (GAUNT2)

Non-spherical part of the potential

Real space position of atom in cluster

complex energy points

length of energy interval: (EF-EMIN)/NEPTS for uniform distribution of points

integration weights: wez(ie) = -2.0_dp/pi*dez(ie)

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

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

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

NCPA = 0/1 CPA flag

Max. number of CPA iterations

Number of diff. atom types located

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

ICPA = 0/1 site-dependent CPA flag

Convergency tolerance for CPA-cycle

Concentration of a given atom

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.

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

atomic number (cast integer)

index of the WS radius

shift of the REL radial mesh with respect no NREL

potential (spherical part)

magnetic field

radial mesh

derivative of radial mesh

$r^2 \frac{\partial}{\partial \mathbf{r}}\frac{\partial}{\partial i}$ (r**2 * drdi)

unitary/antiunitary symmetry flag

flag to perform LDA+U

Iteration index for LDA+U

LDA+U arrays available

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 cell

input U parameter for each atom

input J parameter for each atom

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

potential matrix

calculated Coulomb matrix elements (EREFLDAU)

LLY <> 0 : apply Lloyds formula

Energy difference for numerical derivative

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

shape function interpolated to Chebychev radial mesh