quantum-espresso/PP/examples

These examples cover most programs and features of the PostProc package.
See comments in file "environment_variables" in the top QE directory
for instructions on how to run these examples.

-----------------------------------------------------------------------

                   LIST AND CONTENT OF THE EXAMPLES

example01:
    This example shows how to use pw.x and postprocessing codes to
    make a contour plot in the [110] plane of the charge density for
    Si, and to plot the band structure of Si.

example02:
    This example shows how to use pw.x to calculate the DOS of Ni
    and how to plot the Fermi Surface using XCrysDen

example03:
    This example shows a calculation of STM maps.

example04:
    This example shows how to use bands.x to check the band symmetry
    of fcc-Pt with a fully relativistic pseudo-potential including 
    spin-orbit coupling, and to compute the projected DOS.

example05:
    This example shows how to use pmw.x to generate better projectors for
    LDA+U calculation on FeO. Read file README for more details

example06:
    This example calculates the band structure of ferromagnetic bcc-Fe
    in the noncollinear spin-orbit case.

example07:
    This example shows how to use pw2wannier90.x to generate 
    Hubbard projectors for DFT+U using (maximally localized) Wannier 
    functions generated using Wannier90 for TiO2 and MnO. 
    Read file README for more details.

example08:
    This examples shows how to use pp.x to plot the squared modulus
    of the Hubbard projector functions of DFT+U

projected_bands_example:
    This example shows how to produce projected ("fat") band plots

dipole_example:
    This example will calculate the water dipole and calculate the work
    function on a Ni slab with a CO molecule adsorbed using the dipole
    correction.

CLS_IS_example, CLS_FS_example
    These examples show how to calculate initial-state (IS) and final-state (FS)
    core-level-shift (CLS) using the core-excited pseudo-potential technique.

WorkFct_example:
    This example shows how to use pw.x, pp.x, and average.x to
    compute the work function of a metal using the slab-supercell
    approximation.  This example is of a 4 layer unrelaxed Al(100) slab
    with 5 equivalent layers of vacuum between the surfaces.

WAN90_example:
    This example shows how to use pw2wannier90.x in conjunction with
    Wannier90 (http://www.wannier.org) to obtain maximally-localised
    Wannier functions (MLWFs) for the valence bands of diamond.

WannierHam_example:
    This example shows how to generate a model Hamiltonian in a
    Wannier functions basis, using pw.x and wannier_ham.x.

MolDos_example:
    This example calculates the projection of the density of states of
    a system, containing a molecule, on the molecular orbitals of the
    molecule (separately computed).

ForceTheorem_example:

    This example shows how to compute the magnetic anisotropy energy (MAE) 
    with the "Force Theorem" method (Phys. Rev. B 90, 205409 (2014), and to
    get its local decomposition over atomic orbitals using projwfc.x.

fermisurf_example:
    This example generate input files for FermiSurfer 
    (http://osdn.jp/projects/fermisurfer/) to display Fermi surfaces with 
    color plots of the magnitude of the Fermi velocity and orbital characters.

BGW_example:
    This example generates output files for BerkeleyGW using the pw2bgw.x
    utility

ACF_example:
    This example tests the ppacf.x utility
    Y. Jiao, E. Schr\"oder, and P. Hyldgaard, Phys. Rev. B 97, 085115 (2018);
    Y. Jiao, E. Schr\"oder, P. Hyldgaard, J. Chem. Phys. 148, 194115 (2018).

W90_open_grid_example:
   This shows how to obtain Wannier functions without doing the intermediate 
   non-self consistent calculation, which is replaced by the utility open_grid.x
   See also WAN90_example for the standard procedure.

exx_scf_bands_example:
   This example shows how to use pw.x to calculate the band structure of Silicon
   using hybrid HSE functional, including zero-weight dummy k-points. in the scf 
   calculation.

exx_interpolated_bands_example:
   Here it is shown how to use pw.x and band_interpolation.x to calculate the 
   band structure of Silicon using PBE and hybrid PBE0 functionals, and 
   interpolating the band energies at the uniform Monkhorst-Pack grid of one scf 
   calculation.