Presently, QUANTUM ESPRESSO is distributed in source form; some precompiled executables (binary files) are provided for PWgui. Packages for the Debian Linux distribution are however made available by debichem developers. Stable releases of the QUANTUM ESPRESSO source package (current version is 6.1) can be downloaded from the Download section of www.quantum-espresso.org.
Uncompress and unpack the base distribution using the command:
tar zxvf espresso-X.Y.Z.tar.gz
(a hyphen before "zxvf" is optional) where X.Y.Z stands for the
version number. If your version of tar
doesn't recognize the "z" flag:
gunzip -c espresso-X.Y.Z.tar.gz | tar xvf -
A directory espresso-X.Y.Z/ will be created.
Additional packages that are not included in the base distribution will be downloaded on demand at compile time, using make (see Sec.2.5). Note however that this will work only if the computer you are installing on is directly connected to the internet and has either wget or curl installed and working. If you run into trouble, manually download each required package into subdirectory archive/, not unpacking or uncompressing it: command make will take care of this during installation.
Package GWL needs a manual download and installation: please follow the instructions given at gww.qe-forge.org.
The QUANTUM ESPRESSO distribution contains several directories. Some of them are common to all packages:
| Modules/ | fortran modules and utilities used by all programs |
| include/ | files *.h included by fortran and C source files |
| clib/ | external libraries written in C |
| FFTXlib/ | FFT libraries |
| LAXlib/ | Linear Algenra (parallel) libraries |
| install/ | installation scripts and utilities |
| pseudo/ | pseudopotential files used by examples |
| upftools/ | converters to unified pseudopotential format (UPF) |
| Doc/ | general documentation |
| archive/ | contains plug-ins in .tar.gz form |
| PW/ | PWscf package |
| NEB/ | PWneb package |
| PP/ | PostProc package |
| PHonon/ | PHonon package |
| PWCOND/ | PWcond package |
| CPV/ | CP package |
| atomic/ | atomic package |
| GUI/ | PWGui package |
Finally, directory COUPLE/ contains code and documentation that is useful to call QUANTUM ESPRESSO programs from external codes; directory LR_Modules/ contains source files for modules that are common to all linear-response codes.