.. include:: /substitutions.rst .. _paramname: List of PARAMETERS by name ========================== See below for an alphabetical list of all parameters. Alternatively, these pages contain the same information: - :ref:`paramtopics` - :ref:`paramsection` .. note:: While all parameters have a default value, parameters marked with a "**→**" usually require user input for simple but non-trivial systems. .. table:: :width: 100% :widths: 32 68 +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | Parameter | Function | +==================================+=========================================================================================================================================+ | :ref:`attenuation_eps` | Cutoff for beam propagation | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`AVERAGEBEAMS` | Set beam averaging to assume an incidence other than :ref:`BEAMINCIDENCE` | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`BEAMINCIDENCE` | Incidence angle and direction of the electron beam in experiment | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`BULKDOUBLEEPS` | Convergence criterion for bulk thickness in the TensErLEED calculation | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`BULKDOUBLEITER` | Maximum bulk thickness in TensErLEED calculation | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`BULK_LIKE_BELOW` | Onset of unrelaxed slab, for automatic detection of minimal bulk and bulk repeat | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`BULK_REPEAT` | Thickness of the bulk repeat unit, or a bulk repeat vector | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`DOMAIN` | Define domains for :ref:`calculations involving multiple coexisting structural domains` | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`DOMAIN_STEP` | Step width for structural domain coverage during search | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`ELEMENT_MIX` | Declare that sites in the :ref:`POSCAR` file can be occupied by different chemical elements | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`ELEMENT_RENAME` | Declare that an element in the POSCAR file is actually a different chemical element | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`FILWF` | The LEED filament work function | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`FORTRAN_COMP` | Which Fortran compiler to use, and tags for compiling | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`HALTING` | Sensitivity to things going wrong, i.e. how easily should ViPErLEED stop | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`IVSHIFTRANGE` | Range and step size for shifting experimental and theoretical curves during |R-factor| calculation | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`KEEP_REFCALC_DIRS` | Toggle to keep the reference calculating execution directories | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`LAYER_CUTS` | How to separate the :ref:`POSCAR` file into layers | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`LAYER_STACK_VERTICAL` | How to choose layer stacking vectors in the TensErLEED input (debugging functionality only) | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`LMAX` | Maximum angular momentum number; usually determined via :ref:`PHASESHIFTMIN` | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`LOG_LEVEL` | Set verbosity of the log file | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`LOG_SEARCH` | Output the search log file (may be very large, mostly for debugging) | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | **→** :ref:`N_BULK_LAYERS` | Define how many layers in the :ref:`POSCAR` file represent the bulk | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | **→** :ref:`NCORES` | The number of CPUs to use | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`OPTIMIZE` | Controls behavior of :ref:`full-dynamic optimization` runs | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`PHASESHIFTMIN` | Cutoff in phaseshifts magnitudes to determine :ref:`LMAX` | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`PLOT_IV` | Change appearance of |IV| plot files like :ref:`Rfactorplots` | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | **→** :ref:`RUN` | Which parts of ViPErLEED / TensErLEED should be run, in order | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`RFACTORTYPE` | Which definition of the |R factor| to use | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`RFACTORLEGACY` | Use old TensErLEED |R-factor| calculation | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`RFACTORSMOOTH` | How strongly experimental beams are smoothed | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SCREEN_APERTURE` | The aperture of the acceptance cone of the LEED screen | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SEARCHBEAMS` | Whether to use |R factor| of integer, fractional, or all beams for the search | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SEARCH_CONVERGENCE` | Convergence criteria for the search, and convergence-dependent parameter control | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SEARCH_CULL` | Controls regular culling of worst-performing structures, and what to replace them with | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SEARCHGENMAX` | Maximum total number of generations that the search should run for | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SEARCHPOP` | Number of trial structures used in parallel during the search | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SEARCHSTART` | How to initialize the search population | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | **→** :ref:`SITEDEF` | Define which sites in the :ref:`POSCAR` file are special, i.e. have different vibrational amplitude | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`STOP` | Stop execution of ViPErLEED at next opportunity | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | **→** :ref:`SUPERLATTICE` | The relationship between the surface and bulk unit cells | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SUPPRESS_EXE` | Generate TensErLEED input files, but stop ViPErLEED before executing TensErLEED (for debugging) | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SYMMETRIZE_INPUT` | Whether to move atoms in the :ref:`POSCAR` file to perfectly match the symmetry | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SYMMETRYBULK` | Manually set the symmetry to be used in beam averaging for the bulk, ignoring automatic detection | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SYMMETRY_CELL_TRANSFORM` | Relationship between a supercell and the primitive surface unit cell (only relevant for :ref:`domain calculations`) | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`sym_eps` | Error tolerance during symmetry search | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`ISYM` | Manually set a symmetry, or turn symmetry off | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SYMMETRY_FIND_ORI` | Whether the symmetry search should look for the highest-symmetry point. | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`TENSOR_INDEX` | Which Tensor files to use for the delta calculation and search | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`TENSOR_OUTPUT` | Disable Tensor output for some or all layers | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`theo_energies` | What energy range to calculate | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`TL_VERSION` | Which version of TensErLEED to use | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`TL_IGNORE_CHECKSUM` | Skip calculation of TensErLEED source code checksums | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`T_DEBYE` | Debye temperature of the system (only for automatically generating :ref:`VIBROCC`) | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`T_EXPERIMENT` | Measurement temperature in experiment (only for automatically generating :ref:`VIBROCC`) | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`V0_IMAG` | Imaginary part of the inner potential | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`MUFTIN` | Real part of the inner potential | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`v0_z_onset` | How far from the topmost atom the inner potential begins | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`VIBR_AMP_SCALE` | Scaling factor, only for automatically generating :ref:`VIBROCC` | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`zip_compression_level` | Compression level for :ref:`tensor` and :ref:`delta-amplitude files` ZIP archives. | +----------------------------------+-----------------------------------------------------------------------------------------------------------------------------------------+