quantum-espresso/TDDFPT/examples

These examples cover most programs and features of the TDDFPT 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 calculate the absorption spectrum
    of the CH4 molecule using norm-conserving pseudopotentials,
    LDA functional, and using pw.x, turbo_lanczos.x and 
    turbo_spectrum.x.

example02:
    This example shows how to calculate the absorption spectrum
    of the C6H6 molecule using ultrasoft pseudopotentials,
    LDA functional, and using pw.x, turbo_lanczos.x, and 
    turbo_spectrum.x.

example03:
    This example shows how to calculate the absorption spectrum
    of the C6H6 molecule using ultrasoft pseudopotentials,
    LDA functional, using tqr=.true. (this option speeds up
    the calculation with ultrasoft pseudopotentials, but it may be
    numerically less accurate), and using pw.x, turbo_lanczos.x 
    and turbo_spectrum.x.

example04:
    This example shows how to calculate the absorption spectrum
    of the CH4 molecule using norm-conserving pseudopotentials,
    PBE0 functional, and using pw.x, turbo_lanczos.x and 
    turbo_spectrum.x.

example05:
    This example shows how to calculate the absorption spectrum
    of the CH4 molecule using norm-conserving pseudopotentials,
    time-dependent Hartree-Fock approximation, and using pw.x,
    turbo_lanczos.x, and turbo_spectrum.x. In the example,
    the variable ecutfock is set equal to ecutwfc, which speeds up
    the calculation (use with care, because it can reduce the
    accuracy of the results).

example06:
    This example shows how to calculate the response charge density
    at a specific frequency of the excitation (in the absorption 
    spectrum) of the CH4 molecule using norm-conserving pseudopotentials,
    LDA functional, and using pw.x, turbo_lanczos.x, and turbo_spectrum.x.

example07:
    This example shows how to calculate the absorption spectrum
    of the CH4 molecule using the self-consistent continuum solvation
    model (implicit solvent) using norm-conserving pseudopotentials,
    LDA functional, and using pw.x, turbo_lanczos.x, turbo_spectrum.x, 
    and the ENVIRON module. Note that pw.x and turbo_lanczos.x must
    be used with the -environ flag.

example08:
    This example shows how to calculate the absorption spectrum
    of the CH4 molecule using norm-conserving pseudopotentials,
    LDA functional, and using pw.x and turbo_davidson.x.

example09:
    This example shows how to calculate the absorption spectrum
    of the C6H6 molecule using ultrasoft pseudopotentials,
    LDA functional, and using pw.x and turbo_davidson.x.

example10:
    This example shows how to calculate the absorption spectrum
    of the CH4 molecule using norm-conserving pseudopotentials,
    B3LYP functional, and using pw.x and turbo_davidson.x.

example11:
    This example shows how to calculate the absorption spectrum
    of the CH4 molecule using the self-consistent continuum solvation
    model (implicit solvent) using norm-conserving pseudopotentials,
    LDA functional, and using pw.x and turbo_davidson.x and 
    the ENVIRON module. Note that pw.x and turbo_davidson.x must 
    be used with the -environ flag.

example12:
    This example shows how to calculate the response charge density
    at a specific frequency of the excitation (in the absorption
    spectrum) of the H2O molecule using norm-conserving pseudopotentials,
    LDA functional, and using pw.x, turbo_davidson.x, and pp.x.

example13:
    This example shows how to calculate the electron energy loss spectrum 
    of bulk silicon using the Lanczos algorithm with a norm-conserving pseudopotential, 
    LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x.

example14:
    This example shows how to calculate the electron energy loss spectrum
    of bulk aluminum using the Lanczos algorithm with a norm-conserving pseudopotential, 
    LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x.

example15:
    This example shows how to calculate the electron energy loss spectrum
    of bulk silver using the Lanczos algorithm with ultrasoft pseudopotential, 
    PBE functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x.

example16:
    This example shows how to calculate the electron energy loss spectrum
    of bulk bismuth using the Lanczos algorithm with a norm-conserving pseudopotential,
    LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x.
    The calculation is with a noncollinear spin polarization and including
    the spin-orbit coupling effect.

example17:
    This example shows how to calculate the electron energy loss spectrum
    of bulk bismuth using the Lanczos algorithm with a ultrasoft pseudopotential,
    LDA functional, and using pw.x, turbo_eels.x, and turbo_spectrum.x.
    The calculation is with a noncollinear spin polarization and including
    the spin-orbit coupling effect.

example18:
    This example shows how to calculate the electron energy loss spectrum
    of bulk aluminium using the Sternheimer algorithm with a norm-conserving 
    pseudopotential, LDA functional, and using pw.x and turbo_eels.x.

example19:
    This example shows how to calculate the magnetic spectrum (magnons)
    of bulk iron using the Lanczos algorithm with a norm-conserving
    pseudopotential, LDA functional, and using pw.x and turbo_magnons.x.