mirror of https://gitlab.com/QEF/q-e.git
52 lines
1.7 KiB
Plaintext
52 lines
1.7 KiB
Plaintext
This directory contains a collection of simple tools for specific tasks.
|
|
Most codes run interactively and contain their (essential) documentation.
|
|
|
|
ev.x :
|
|
Reads a file containing 2 columns: lattice parameter (or volume) and
|
|
the corresponding total energy, fits the data to the specified EOS
|
|
(equation of states), computes the optimized lattice parameter,
|
|
bulk modulus and more. With contributions by Eyvaz Isaev
|
|
|
|
kpoints.x :
|
|
Produces sets of uniform k-points grid, centered or not centered at k=0,
|
|
reduced by the symmetry of the crystal, for usage in the pw.x input
|
|
|
|
ibrav2cell.x :
|
|
Computes the cell vectors from parameters ibrav and celldm(1-6),
|
|
as used by pw.x and cp.x; optionally, the cell may be rotated.
|
|
|
|
cell2ibrav.x :
|
|
The inverse of the above: finds ibrav and celldm(1-6) from the three input
|
|
crystal axis. May fail if the input cell vectors are rotated or weird
|
|
|
|
scan_ibrav.x :
|
|
A more sophisticated and more robust version of cell2ibrav.x,
|
|
should work for a much wider set of cases
|
|
|
|
rism1d.x:
|
|
For RISM-1d calculations, same input as pw.x or cp.x
|
|
|
|
pwi2xsf.sh / pwo2xsf.sh :
|
|
Converts a pw.x input or output to the xcrysden format
|
|
|
|
xsf2pwi.sh :
|
|
The inverse of pwi2xsf.sh
|
|
|
|
qeout2axsf.sh :
|
|
Converts pw.x output to animated xcrysden file
|
|
|
|
cif2qe.sh :
|
|
Generates a pw.x format from the crystal structure in a cif file
|
|
|
|
castep2qe.sh :
|
|
Convert a CASTEP input to pw.x
|
|
|
|
md_analyzer.sh :
|
|
Reads the pw.x output of a MD run and prints, for each step,
|
|
total, kinetic and potential energies, and temperature
|
|
|
|
README_MINpuT.txt :
|
|
Description of MINpuT, Structure generation for MINT calculations,
|
|
by Drake Niedzielski, Eli Gerber, Yanjun Liu, Eun-Ah Kim, Tomás Arias
|
|
|