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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.
pw.x calculates electronic structure, structural optimization, molecular dynamics, barriers with NEB.
ph.x calculates phonon frequencies and displacement patterns, dielectric tensors, effective charges (uses data produced by pw.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 Γ (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.
- 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 4, “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). 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 for 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 Lwdin 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 quantities produced by pp.x (potentials, charge, magnetization densities,...)
- 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 λ and the function α2 F (ω )
- 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 using XCrySDen
Other utilities:
- VdW/ contains the sources for the calculation of the finite (imaginary) frequency molecular polarizability using the approximated Thomas-Fermi + von Weizcker scheme, contributed by H.-V. Nguyen (Sissa and Hanoi University). Compile with make vdw, executables in VdW/vdw.x, no documentation yet, but an example in examples/example34.
Next: [edit] Run examples
Up: User's Guide for Quantum-ESPRESSO
Previous: [edit] Configure
Paolo Giannozzi
2008-07-01