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Subsections
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.
- 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 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 generation (see 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,
prepares 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 functions: see
http://www.wannier-transport.org/
- pmw.x generates Poor Man's Wannier functions, to be used in
DFT+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:
VdW/ contains the sources for the calculation of the finite (imaginary)
frequency molecular polarizability using the approximated Thomas-Fermi
+ von Weizäcker 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: 2.5 Running examples
Up: 2 Installing QUANTUM ESPRESSO
Previous: 2.3 configure
Contents
Paolo Giannozzi
2009-10-01