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