mirror of https://gitlab.com/QEF/q-e.git
105 lines
3.4 KiB
Plaintext
105 lines
3.4 KiB
Plaintext
These examples cover most programs and features of the PHonon package.
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See comments in file "environment_variables" in the top QE directory
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for instructions on how to run these examples.
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-----------------------------------------------------------------------
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LIST AND CONTENT OF THE EXAMPLES
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example01:
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This example shows how to use pw.x and ph.x to calculate phonon
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frequencies at Gamma and X for Si and C in the diamond structure and
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for fcc-Ni.
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example02:
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This example shows how to calculate interatomic force constants in
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real space for AlAs in zincblende structure.
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example03:
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This example shows how to calculate electron-phonon interaction
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coefficients at X for fcc Al.
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example04:
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This example shows how to use pw.x and ph.x to calculate the
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normal modes of a molecule (CH4) at Gamma
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example05:
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This example shows how to use pw.x and ph.x to calculate the Raman
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tensor for AlAs.
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example06
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This example shows how to use ph.x to calculate the phonon frequencies
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at Gamma and X and the dispersion for fcc-Pt with spin-orbit interactions.
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example07:
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This example tests pw.x and ph.x in several cases that require the
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noncollinear or the spin-orbit part of the code together with the gga.
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ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga,
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and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic
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case with gga with or without spin-orbit (experimental stage).
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example08:
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This example tests ph.x together with PAW.
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example09:
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This example illustrates how to use pw.x and ph.x to calculate
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dynamic polarizability of methane molecules (experimental stage)
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example10:
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This example tests pw.x and ph.x for the effective charges and
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dielectric constants with the noncollinear or the spin-orbit part of the
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code (experimental stage).
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example11:
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This example tests pw.x and ph.x for the noncollinear/spin-orbit case
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and PAW (still experimental).
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example12:
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This example shows how to use pw.x and phcg.x to calculate the normal
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modes of a molecule (SiH4) at Gamma.
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example13:
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Full dispersions for spin-polarized phonons (Ni)
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example14:
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This example shows how to use ph.x to calculate the phonon frequencies
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on an arbitrary set of q points. The points can be generated automatically
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along paths or on a bi-dimensional plane.
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example15:
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This example shows how to create Infrared and Raman spectra using pw.x,
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ph.x and dynmat.x
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example16:
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Graphite with DFT-D2 and with nonlocal vdW-aware functionals
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example17:
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This example shows how to compute the phonon dispersions of two-dimensional
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materials
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example18:
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This example shows how to use pw.x and ph.x to calculate phonon frequencies
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of LiCoO2 with Hubbard U on Co 3d states (experimental stage).
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example19:
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This example shows how to use ph.x, dvscf_q2r.x and postahc.x to calculate
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electron-phonon renormalization of the band gap of diamond within the
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Allen-Heine-Cardona (AHC) theory.
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Additional feature-specific examples:
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Partial_example
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This example tests the computation of a part of the dynamical matrix.
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GRID_example
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This example shows how to use ph.x on a GRID.
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Image_example
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This example tests image parallelism of the ph.x.
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Recover_example:
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This example tests the recover feature of ph.x.
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GRID_recover_example
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This example tests the recover feature with the GRID or the images.
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