quantum-espresso/PW/tools

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