mirror of https://gitlab.com/QEF/q-e.git
102 lines
3.9 KiB
Plaintext
102 lines
3.9 KiB
Plaintext
These examples cover most programs and features of the PostProc 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 postprocessing codes to
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make a contour plot in the [110] plane of the charge density for
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Si, and to plot the band structure of Si.
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example02:
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This example shows how to use pw.x to calculate the DOS of Ni
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and how to plot the Fermi Surface using XCrysDen
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example03:
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This example shows a calculation of STM maps.
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example04:
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This example shows how to use bands.x to check the band symmetry
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of fcc-Pt with a fully relativistic pseudo-potential including
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spin-orbit coupling, and to compute the projected DOS.
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example05:
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This example shows how to use pmw.x to generate better projectors for
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LDA+U calculation on FeO. Read file README for more details
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example06:
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This example calculates the band structure of ferromagnetic bcc-Fe
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in the noncollinear spin-orbit case.
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projected_bands_example:
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This example shows how to produce projected ("fat") band plots
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dipole_example:
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This example will calculate the water dipole and calculate the work
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function on a Ni slab with a CO molecule adsorbed using the dipole
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correction.
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CLS_IS_example, CLS_FS_example
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These examples show how to calculate initial-state (IS) and final-state (FS)
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core-level-shift (CLS) using the core-excited pseudo-potential technique.
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WorkFct_example:
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This example shows how to use pw.x, pp.x, and average.x to
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compute the work function of a metal using the slab-supercell
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approximation. This example is of a 4 layer unrelaxed Al(100) slab
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with 5 equivalent layers of vacuum between the surfaces.
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WAN90_example:
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This example shows how to use pw2wannier90.x in conjunction with
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Wannier90 (http://www.wannier.org) to obtain maximally-localised
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Wannier functions (MLWFs) for the valence bands of diamond.
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WannierHam_example:
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This example shows how to generate a model Hamiltonian in a
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Wannier functions basis, using pw.x and wannier_ham.x.
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MolDos_example:
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This example calculates the projection of the density of states of
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a system, containing a molecule, on the molecular orbitals of the
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molecule (separately computed).
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ForceTheorem_example:
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This example shows how to compute the magnetic anisotropy energy (MAE)
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with the "Force Theorem" method (Phys. Rev. B 90, 205409 (2014), and to
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get its local decomposition over atomic orbitals using projwfc.x.
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fermisurf_example:
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This example generate input files for FermiSurfer
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(http://osdn.jp/projects/fermisurfer/) to display Fermi surfaces with
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color plots of the magnitude of the Fermi velocity and orbital characters.
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BGW_example:
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This example generates output files for BerkeleyGW using the pw2bgw.x
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utility
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ACF_example:
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This example tests the ppacf.x utility
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Y. Jiao, E. Schr\"oder, and P. Hyldgaard, Phys. Rev. B 97, 085115 (2018);
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Y. Jiao, E. Schr\"oder, P. Hyldgaard, J. Chem. Phys. 148, 194115 (2018).
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W90_open_grid_example:
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This shows how to obtain Wannier functions without doing the intermediate
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non-self consistent calculation, which is replaced by the utility open_grid.x
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See also WAN90_example for the standard procedure.
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exx_scf_bands_example:
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This example shows how to use pw.x to calculate the band structure of Silicon
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using hybrid HSE functional, including zero-weight dummy k-points. in the scf
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calculation.
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exx_interpolated_bands_example:
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Here it is shown how to use pw.x and band_interpolation.x to calculate the
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band structure of Silicon using PBE and hybrid PBE0 functionals, and
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interpolating the band energies at the uniform Monkhorst-Pack grid of one scf
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calculation.
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