rinput Module

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

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

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

LLY <> 0 : apply Lloyds formula

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

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

0 (MT), 1(ASA)

Not real used, IPFE should be 0

Not real used, IPFE should be 0

Not real used, IPFE should be 0

Number of Born approximation

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

Maximum l component in potential expansion

Number of atoms in unit cell

Number of 'embedding' positions

Number of diff. ref. potentials

Number of reference clusters

Number of Matsubara Pols (EMESHT)

Maximum l component in wave function expansion

(lmax+1)**2 without spin doubling

Number of Chebychev pannels for the new solver

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

Unit specifier for potential card

0,1 : non / scalar relat. calculation

Counter for spin directions

Number of kinds of atoms in unit cell

Number of ineq. positions in unit cell

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

Parameter controling the potential shift after mixing

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 iterations

INS for reference pot. (usual 0)

Exact treatment of WS cell

Number of SCF steps to remember for the Broyden mixing

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

Calculation of the forces

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

0,1: no / yes external magnetic field

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 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

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

Ewald summation cutoff parameter for real space summation

Ewald summation cutoff parameter for reciprocal space summation

Lattice constant (in a.u.)

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

External magnetic field, 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

Potential shift in the first iteration

Temperature for semi-core contour

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

Top of semicore contour in Ryd.

Bottom of semicore contour in Ryd

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

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

LLY Energy difference for numerical derivative

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

R point at MT radius

Cluster around atomic sites

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

R point at WS radius

Index for WS cell

Ref. pot. card at position

Initial spin polarisation

Constraint of spin pol.

Potential constants

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

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

Bravais lattice vectors

Muffin-tin radius of true system

Nuclear charge

Wigner Seitz radius

Scaling factor for radius MT

Muffin-tin radius of reference system

Adapted muffin-tin radius

R point at which full-potential treatment starts

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

Spin-orbit scaling

Speed of light scaling

Type of solver

File identifiers

Potential file name

Shape function file name

Scoef file name

File identifiers

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

ncpa = 0/1 CPA flag

max. number of CPA iterations

convergency tolerance for CPA-cycle

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

atom types located at a given site

concentration of a given atom

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

LDA+U arrays available

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

input U parameter for each atom

input J parameter for each atom

the energies of the projector's wave functions (REAL) LDA+U

inversion mode, 0=full inversion, 1= banded matrix, 2= supercell, 3=godfrin

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')