Andrei Postnikov: computer tools to download

- SIESTA pre- and post-processing tools

Sies2xsf, a collection of Fortran90 tools for converting SIESTA results (structure, charge densities, molecular dynamics, phonons, Fermi surfaces) for vizualization with XCrySDen

Sies2vesta, a collection of Fortran90 tools for converting SIESTA results (structure, phonons) for vizualization with VESTA

fmpdos.f, a script to extract individual partial DOS from the SIESTA PDOS file

grdint.f, a script to integrate grid property (i.e., RHO) over selected "muffin-tin spheres"

DMtune, a collection of Fortran90 tools for transforming the SIESTA density matrix (write/read formatted/unformatted, expand non-magnetic to magnetic case, switch spins, expand magnetic case to non-collinear one, rotate spins)

xv2scl.f, an expander of a SIESTA XV file into that of a supercell. Puts the atoms strictly within the cell spanned by translation vectors, and numbers them in the order as coordinates increase. Can be easily adapted to other input/output formats, and to another heuristics of ordering the resulting atoms

rho2xy.f, a program to scan the RHO or other binary mesh property from SIESTA along a straight line, creating a (x,y) file

VeloCorrF, a collection of tools (including documentation) for extracting velocity autocorrelation function from .MD / .MD_CAR / .ANI files after molecular dynamics simulation

- WIEN2k

make_klist.py, a script to generate a k-point path for band plotting from the fractional coordinates of the corner points

- Universal

mur_fit.f, fit to the Murnaghan equation of state

sum_multi.f, summing up data (e.g., DOS) from different columns of diferent files

commacont.gnu, a Gnuplot (≥4.6) script preparing postscript contour plots of z(x,y) functions with labels and lot of other control