quantum-espresso/PW/tools
Paolo Giannozzi b8cd869903 [skip-CI] Print units of generated k-points 2023-08-08 16:49:01 +02:00
..
Makefile fix Makefile 2021-12-29 16:08:39 +09:00
README Auxiliary tool "dist.x" merged into pw.x. There is no longer an executable 2017-03-22 14:16:08 +00:00
bs.awk More documentation updates 2021-07-12 14:21:46 +02:00
castep2qe.sh Uniform definition of Bohr in PW/tools wrt Modules/constants.f90 2018-08-23 16:38:48 +02:00
cell2ibrav.f90 The guessing of the Bravais lattice wasn't working in at least one case 2020-06-08 18:56:13 +02:00
cif2qe.sh cif2qe.sh: Fix two typos in the sg atom position mode. 2021-12-17 14:38:26 +00:00
ev.f90 Let's not call it chi^2 if it is not 2021-04-19 10:26:45 +02:00
ibrav2cell.f90 Message made more explicit 2020-09-09 11:55:20 +02:00
kpoints.f90 [skip-CI] Print units of generated k-points 2023-08-08 16:49:01 +02:00
md_analyzer.sh PW/src PW/tools compiling makedeps updated 2011-12-14 17:33:33 +00:00
mv.awk More documentation updates 2021-07-12 14:21:46 +02:00
pwi2xsf.f90 Tackle GNU warnings. 2021-06-11 23:29:34 -05:00
pwi2xsf.sh Tools converting pw.x input and output to xsf extended to work with NEB data 2016-02-15 15:45:06 +00:00
pwo2xsf.sh Uniform definition of Bohr in PW/tools wrt Modules/constants.f90 2018-08-23 16:38:48 +02:00
qeout2axsf.sh Uniform definition of Bohr in PW/tools wrt Modules/constants.f90 2018-08-23 16:38:48 +02:00
rism1d.f90 merge RISM-code 2021-12-29 16:07:10 +09:00
scan_ibrav.f90 Better name 2021-04-19 12:03:27 +02:00
xsf2pwi.sh [skip-CI] executables should be executable 2020-10-15 21:17:38 +02:00

README

A collection of simple tools for specific tasks:

ev.x : 
 Run interatively. It reads a file containing 2 columns: lattice parameter and
 corresponding total energy, it gives in output optimized lattice parameter,
 bulk modulus and more.
 Contributions by Eyvaz Isaev

dist.x : 
 Same input as pw.x, find distances, nearest neighbors, angles taking into 
 account periodicity - now a link to pw.x

ibrav2cell.x :
  read a &system namelist containing only ibrav and celldm(1..6) (same meaning as in pw.x and cp.x)
  prints on standard output the unit cell in Bohr

cell2ibrav.py :
  python script that takes a unit cell in Bohr or Angstrom units and find the value
  of ibrav and celldm(1..6) that generate it. Run 'cell2ibrav.py -h' for help.
  (it works in the stupidest way possible, by checking all of them, it uses ibrav2cell.x)

pwi2xsf.sh, pwo2xsf.sh :
  convert a pw.x input or output to the xcrysden format

qeout2axsf.sh :
  convert pw.x output to aniimated xcrysden file

cif2qe.sh :
  generate a pw.x format from the crystal structure in a cif file 

castep2qe.sh :
  convert a CASTEP input to pw.x

md_analyzer.sh :
  it reads the pw.x output of an md run and prints, for each step, total, kinetic and potential energies, and temperature