Keywords: user_guide

Next: 3 Using PWscf Up: User's Guide for the Previous: 1.3 Terms of use Contents

# 2 Compilation

`PWscf` is included in the core QUANTUM ESPRESSO distribution. Instruction on how to install it can be found in the general documentation (User's Guide) for QUANTUM ESPRESSO.

Typing `make pw` from the main QUANTUM ESPRESSO directory or `make` from the `PW/` subdirectory produces the `pw.x` executable in `PW/src` and a link to the `bin/` directory. In addition, the following utility programs, and related links in `bin/`, are produced in `PW/src`:

- `dist.x` symbolic link to `pw.x`: reads input data for `PWscf`, calculates distances and angles between atoms in a cell, taking into account periodicity

and in `PW/tools`:

- `ev.x` fits energy-vs-volume data to an equation of state
- `kpoints.x` produces lists of k-points
- `pwi2xsf.sh`, `pwo2xsf.sh` process respectively input and output files (not data files!) for `pw.x` and `neb.x` (the latter, courtesy of Pietro Bonfà) and produce an XSF-formatted file suitable for plotting with XCrySDen: `http://www.xcrysden.org/`, a powerful crystalline and molecular structure visualization program. BEWARE: the `pwi2xsf.sh` shell script requires the `pwi2xsf.x` executables to be located somewhere in your PATH.
- (obsolescent) `bs.awk`, `mv.awk` are scripts that process the output of `pw.x` (not data files!). Usage:

               awk -f bs.awk < my-pw-file > myfile.bs
               awk -f mv.awk < my-pw-file > myfile.mv

  The files so produced are suitable for use with `xbs`, a very simple X-windows utility to display molecules, available at:
  `http://www.ccl.net/cca/software/X-WINDOW/xbsa/README.shtml`
- `cif2qe.sh`: script converting from CIF (Crystallographic Information File) to a format suitable for QUANTUM ESPRESSO. Courtesy of Carlo Nervi (Univ. Torino, Italy).

Documentation for most auxiliary codes can be found in the codes themselves, e.g. in the header of source files.

Next: 3 Using PWscf Up: User's Guide for the Previous: 1.3 Terms of use Contents