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