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, several utility programs, and related links in bin/, are produced in PW/tools:
• PW/tools/dist.x calculates distances and angles between atoms in a cell, taking into account periodicity
• PW/tools/ev.x fits energy-vs-volume data to an equation of state
• PW/tools/kpoints.x produces lists of k-points
• PW/tools/pwi2xsf.sh, pwo2xsf.sh process respectively input and output files (not data files!) for pw.x and produce an XSF-formatted file suitable for plotting with XCrySDen: http://www.xcrysden.org/, 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.
• PW/tools/band plot.x: undocumented and possibly obsolete
• PW/tools/bs.awk, PW/tools/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
• PW/tools/kvecs FS.x, PW/tools/bands FS.x: utilities for Fermi Surface plotting using XCrySDen (contributed by the late Prof. Eyvaz)