Compile

There are a few adjustable parameters in Modules/parameters.f90. The present values will work for most cases. All other variables are dynamically allocated: you do not need to recompile your code for a different system.

At your option, you may compile the complete Quantum-ESPRESSO suite of programs (with make all), or only some specific programs.

make with no arguments yields a list of valid compilation targets. Here is a list:

• make pw produces PW/pw.x and PW/memory.x.

  pw.x calculates electronic structure, structural optimization, molecular dynamics, barriers with NEB. memory.x is an auxiliary program that checks the input of pw.x for correctness and yields a rough (under-) estimate of the required memory.

• make ph produces PH/ph.x.

  ph.x calculates phonon frequencies and displacement patterns, dielectric tensors, effective charges (uses data produced by pw.x).

• make d3 produces D3/d3.x

  d3.x calculates anharmonic phonon lifetimes (third-order derivatives of the energy), using data produced by pw.x and ph.x (Ultrasoft pseudopotentials not supported).

• make gamma produces Gamma/phcg.x.

  phcg.x is a version of ph.x that calculates phonons at q = 0 using conjugate-gradient minimization of the density functional expanded to second-order. Only the ( q = 0 ) point is used for Brillouin zone integration. It is faster and takes less memory than ph.x, but does not support Ultrasoft pseudopotentials.

• make pp produces several codes for data postprocessing, in PP/ (see list below).
• make tools produces several utility programs, mostly for phonon calculations, in pwtools/ (see list below).
• make pwcond produces PWCOND/pwcond.x, for ballistic conductance calculations (experimental).
• make pwall produces all of the above.
• make ld1 produces code atomic/ld1.x for pseudopotential generationd (see the specific documentation in atomic_doc/).
• make upf produces utilities for pseudopotential conversion in directory upftools/ (see section , ``Pseudopotentials'').
• make cp produces the Car-Parrinello code CP in CPV/cp.x. and the postprocessing code CPV/cppp.x.
• make all produces all of the above.

For the setup of the GUI, refer to the PWgui-X.Y.Z/INSTALL file, where X.Y.Z stands for the version number of the GUI (should be the same as the general version number, currently 3.0). If you are using the CVS-sources, see the GUI/README file instead.

The codes for data postprocessing in PP/ are:

• pp.x extracts the specified data from files produced by pw.x, prepare data fro plotting by writing them into formats that can be read by several plotting programs
• bands.x extracts and reorders eigenvalues from files produced by pw.x for band structure plotting
• projwfc.x calculates projections of wavefunction over atomic orbitals, performs Löwdin population analysis and calculates projected density of states. These can be summed using auxiliary code sumpdos.x
• dipole.x calculates the dipole moment for isolated systems (molecules) and the Makov-Payne correction for molecules in supercells (beware: meaningful results only if the charge density is completely contained into the Wigner-Seitz cell)
• plotrho.x produces PostScript 2-d contour plots
• plotband.x reads the output of bands.x, produces band structure PostScript plots
• average.x calculates planar averages of potentials
• voronoy.x divides the charge density into Voronoy polyhedra (obsolete, use at your own risk)
• dos.x calculates electronic Density of States (DOS)
• pw2wan.x: interface with code WanT for calculation of transport properties via Wannier (also known as Boyd) functions: see
  http://www.wannier-transport.org/
• pmw.x generates Poor Man's Wannier functions, to be used in LDA+U calculations
• pw2casino.x: interface with CASINO code for Quantum Monte Carlo calculation (http://www.tcm.phy.cam.ac.uk/~mdt26/casino.html).

The utility programs in pwtools/ are:

• dynmat.x applies various kinds of Acoustic Sum Rule (ASR), calculates LO-TO splitting at q = 0 in insulators, IR and Raman cross sections (if the coefficients have been properly calculated), from the dynamical matrix produced by ph.x
• q2r.x calculates Interatomic Force Constants (IFC) in real space from dynamical matrices produced by ph.x on a regular q-grid
• matdyn.x produces phonon frequencies at a generic wave vector using the IFC file calculated by q2r.x; may also calculate phonon DOS
• fqha.x for quasi-harmonic calculations
• lambda.x calculates the electron-phonon coefficient and the function F()
• dist.x calculates distances and angles between atoms in a cell, taking into account periodicity
• 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 produce an XSF-formatted file suitable for plotting with XCrySDen, a powerful crystalline and molecular structure visualization program (http://www.xcrysden.org/). BEWARE: the pwi2xsf.sh shell script requires the pwi2xsf.x executables to be located somewhere in your $PATH.
• band_plot.x: undocumented and possibly obsolete
• 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
• path_int.sh/path_int.x: utility to generate, starting from a path (a set of images), a new one with a different number of images. The initial and final points of the new path can differ from those in the original one. Useful for NEB calculations.
• kvecs_FS.x, bands_FS.x: utilities for Fermi Surface plotting usingX CrySDen