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
• ibrav2cell.x and cell2ibrav.x convert from variables used in QUANTUM ESPRESSO to specify the unit cell to primitive lattice translations, and vice versa
• scan_ibrav.x works as cell2ibrav.x but tries to figure out whether the axis are rotated with respect to those assumed by QUANTUM ESPRESSO
• 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.
• cif2qe.sh: script converting from CIF (Crystallographic Information File) to a format suitable for QUANTUM ESPRESSO. Courtesy of Carlo Nervi (Univ. Torino, Italy).

The other auxiliary codes contain their own documentation in the source files.