quantum-espresso/CPV/examples

These examples cover most programs and features of the CP 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

example01:
    This example shows how to use cp.x to perform molecular dynamics
    simulation of SiO2.

example02:
    This example shows how to use cp.x to perform molecular dynamics
    simulation of H2O.

example03:
    This example shows how to use cp.x to perform molecular dynamics
    simulation of NH3.

example04:
    This example shows how to use cp.x to perform molecular dynamics
    simulation of medium to large systems.
    This example consists in calculations with 32, 64, 128, 256 water
    molecules and takes a long time to execute. To run a calculation
    with up to N molecules, use:
       ./run_example N
    Note that "./run_example" alone does nothing.

example05:
    This example shows how to use cp.x to calculate Wannier functions
    and to perform dynamics with an external electric field.
    (contributed by Manu Sharma)

example06:
    Additional example of calculation of Wannier functions with cp.x,
    using the Jacobi Rotation algorithm for localizing Wannier functions
    (contributed by IRRMA, Lausanne)

example07:
    This example shows how to use cp.x to perform TPSS metaGGA calculations
    for C4H6

example08:
    This example shows how to perform Born-Oppenheimer molecular dynamics
    with conjugate gradient algorithm for the electronic states and
    ensemble-DFT for treating metallic systems.
    It is a simple Si dimer.

example09:
    This example shows how to use cp.x to perform molecular dynamics
    in the presence of an electric field described through the
    modern theory of the polarization. The example shows how to
    calculate high-frequency and static dielectric constants and 
    Born effective charges.


Additional feature-specific examples:

autopilot-example:
    This example (a water molecule) shows how to use cp.x to perform
    molecular dynamics with variable parameters using AUTOPILOT.

Restart_example:
    This example shows how to use cp.x together with pw.x
    to perform an electronic minimization at Gamma for SiO2.