quantum-espresso/PW/examples

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

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                   LIST AND CONTENT OF THE EXAMPLES

For each example, more detailed information is provided by the README file 
contained in the corresponding directory.

example01:
    This example shows how to use pw.x to calculate the total energy
    and the band structure of four simple systems: Si, Al, Cu, Ni.

example02:
    This example shows how to use pw.x to compute the equilibrium
    geometry of a simple molecule, CO, and of an Al (001) slab.
    In the latter case the relaxation is performed in two ways:
    1) using the quasi-Newton BFGS algorithm
    2) using a damped dynamics algorithm.

example03:
    This example shows how to use pw.x to perform molecular dynamics
    for 2- and 8-atom cells of Si starting with compressed bonds along
    (111).

example04:
    This example shows how to calculate the polarization via Berry
    Phase in PBTiO3 (contributed by the Vanderbilt Group in Rutgers
    University).

example05:
    This example shows how to calculate the total energy of an
    isolated atom in a supercell with fixed occupations.
    Two examples: LDA energy of Al and sigma-GGA energy of O.

example06:
    This example shows how to use pw.x to calculate the total energy
    and the band structure of four simple systems in the non-collinear
    case: Fe, Cu, Ni, O.

example07:
    This example shows how to use pw.x to calculate the total energy
    and the band structure of fcc-Pt with a fully relativistic US-PP
    which includes spin-orbit effects.

example08:
    This example shows how to use pw.x to calculate the total energy of FeO
    using LDA+U approximation.

example09:
    This example shows how to use pw.x to perform TPSS metaGGA calculations
    for C4H6

example10:
    This example shows how to use pw.x to perform electronic structure
    calculations in the presence of a finite electric field described 
    through the modern theory of the polarization. The example shows how to
    calculate the dielectric constant of Si and the effective charges of AlAs.

example11:
    This example tests pw.x with PAW in the noncollinear, spin-orbit case.
    It calculates the band structure of ferromagnetic bcc-Fe.

example12:
    This example tests pw.x for the noncollinear/spin-orbit case with 
    DFT+U and Ultrasoft pseudopotentials.

example13:
   This example shows how to use pw.x to calculate the total energy
   of LiCoO2 using DFT+U+V with ultrasoft pseudopotentials.

Additional feature-specific examples:


EXX_example:
    Use experimental implementation of Hybrid Functional to compute
    total energy of Silicon using different values for nq and for
    calculation of binding energy of o2,co,n2 from calculations in a
    12 au cubic box and gamma sampling.

ESM_example:
    This example shows how to use the Effective Screening Medium Method (ESM)
    in pw.x to calculate the total energy, charge density, force, and
    potential of a polarized or charged medium. Calculations are for a water
    molecule and an Al(111) electrode.

VCSexample:
    This example shows how to use pw.x to optimize crystal structures at two
    pressures for As.

cluster_example:
    This example shows how to use pw.x to calculate propeties of
    isolated systems decoupling periodic images by using
    Martyna-Tuckerman approach with truncated coulomb interaction.

vdwDF_example:
    This example shows how to use the vdw-DF functional in pw.x.