Input files

The files given below and explained to some extent represent the necessary input for the binary `dsgsahga.exe'.

AKF.DAT:

Input file containing the time grid (logarithmic) for the calculation of the autocorrelation time, see module `akf'.

PHAASDAT.DAT:

Input file for the module `hrphasp' with the basis of one-particle functions for Arsenic with the coefficients of the cubic splines of the radial part for l=0,1 on a position grid (usually Herman-Skilman). In this specific case, the 4s and 4p pseudo wave functions of the LDA-PP from the program gncpp of Fuchs (FHI) are taken. The name of this input file is read at run time.

PHAGADAT.DAT:

See PHAASDAT.DAT, for Gallium.

VKPPAS.DAT:

Contains the values of the 0th to 3rd derivative of the pseudopotential in the left point of the interval on a position grid, for l=0,1,2 (l=2 taken as local). The name of this input file is hardcoded in the material specific module `hrvkppnlgs' for Arsenic in GaAs.

VKPPGA.DAT:

See VKPPAS.DAT for Gallium in GaAs.

SVEWTAB.020208.00.DAT:

Tabulated symmetric 2D-Ewald potential in position space without 1/r part for lattice constant g=1 on a equidistant grid in x and y direction and Herman-Skilman grid in z direction. To generate it the `make' target `hrsvewtab' is available. The name of the input file is hardcoded in module `hrsvew' denoting the dependence on system size (here: 020208) and system type (here: 00). Generally, the files with the tabulated 2D-Ewald potential are stores in `qmc/TMP/out2' and are available per softlink from `qmc/TMP'.

SVEW2TAB.020208.00.DAT:

Derivative of the 2D-Ewald potential, further as in SVEWTAB.020208.00.DAT.

VEWDAT.DAT:

3D-Ewald potential for the 3 cubic lattices and lattice constant g=1; generated per `make' target `vewtab'. The name of the input file is hardcoded in module `hrsvew'.

VEW2DAT.DAT:

Derivative of the 3D-Ewald potential, further as in VEWDAT.DAT.

gitgsquad020208symz.dat:

File containing the characteristics of the simulated material and the positions of nuclei and electrons. The name of the input file is read at run time. Available are actually for the (110) surface of GaAs the ideal surface as `gitgsquad*.dat' and the Duke model as `gitgsdsduke*.dat' in various system sizes.

HRINITgitgsquad020208symz.dat:

File with additional surface specific data for simulating the surface. The name of the input file is hardcoded with respect to the above gitgs*.dat file as e.g. HRINIT<gitgsquad020208symz.dat> .