2.1 Download

Presently, QUANTUM ESPRESSO is only distributed in source form; some precompiled executables (binary files) are provided only for PWgui. Stable releases of the QUANTUM ESPRESSO source package (current version is 4.1.1) can be downloaded from this URL:
http://www.quantum-espresso.org/download.php .

Uncompress and unpack the distribution using the command:

     tar zxvf espresso-4.1.tar.gz

(a hyphen before "zxvf" is optional). If your version of "tar" doesn't recognize the "z" flag:

     gunzip -c espresso-4.1.tar.gz | tar xvf -

A directory espresso-4.1.1/, containing the distribution, will be created. Occasionally, patches for the current version, fixing some errors and bugs, may be distributed as a "diff" file. In order to install a patch (for instance):

   cd espresso-4.1/
   patch -p1 < /path/to/the/diff/file/patch-file.diff

If more than one patch is present, they should be applied in the correct order.

Daily snapshots of the development version can be downloaded from the developers' site qe-forge.org: follow the link ''Quantum ESPRESSO'', then ''SCM''. Beware: the development version is, well, under development: use at your own risk! The bravest may access the development version via anonymous CVS (Concurrent Version System): see the developer manual, section ''Using CVS''.

The QUANTUM ESPRESSO distribution contains several directories. Some of them are common to all packages:

  Modules/    source files for modules that are common to all programs
  include/    files *.h included by fortran and C source files
  clib/       external libraries written in C
  flib/       external libraries written in Fortran
  iotk/       Input/Output Toolkit
  install/    machine-dependent makefiles
  pseudo/     pseudopotential files used by examples
  upftools/   converters to unified pseudopotential format (UPF)
  examples/   sample input and output files
  tests/      automated tests
  Doc/        documentation

while others are specific to a single package:

  PW/         PWscf: source files for scf calculations (pw.x)
  pwtools/    PWscf: source files for miscellaneous analysis programs
  PP/         PostProc: source files for post-processing of pw.x data file
  PH/         PHonon: source files for phonon calculations (ph.x) and analysis
  Gamma/      PHonon: source files for Gamma-only phonon calculation (phcg.x)
  D3/         PHonon: source files for third-order derivative calculations (d3.x)
  PWCOND/     PWcond: source files for conductance calculations (pwcond.x)
  vdW/        VdW: source files for calculation of the molecular polarizability
              at finite (imaginary) frequency using approximated Thomas-Fermi
              + von Weizacker scheme
  CPV/        CP: source files for Car-Parrinello code (cp.x)
  atomic/     Source files for the pseudopotential generation package (ld1.x)
  atomic_doc/ Documentation, tests and examples for atomic
  GUI/        PWGui: Graphical User Interface