.. include:: /substitutions.rst .. _paramtopics: =========================== List of PARAMETERS by topic =========================== This page lists parameters for ViPErLEED by grouping them into categories. Not all parameters are listed. See the :ref:`main PARAMETERS page` for a complete alphabetical list and other groupings. .. note:: While all parameters have a default value, parameters marked with a "**→**" usually require user input for simple but non-trivial systems. |calc| execution ================ Defines what to calculate and where to start. .. table:: :width: 100% :widths: 30 70 +----------------------------------+--------------------------------------------------------------------------+ | Parameter | Function | +==================================+==========================================================================+ | :ref:`HALTING` | Sensitivity to things going wrong, i.e. how easily should ViPErLEED stop | +----------------------------------+--------------------------------------------------------------------------+ | **→** :ref:`RUN` | Which parts of ViPErLEED / TensErLEED should be run, in order | +----------------------------------+--------------------------------------------------------------------------+ | :ref:`STOP` | Stop execution of ViPErLEED at next opportunity | +----------------------------------+--------------------------------------------------------------------------+ | :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 | +----------------------------------+--------------------------------------------------------------------------+ .. _input_structure_settings: Input structure =============== .. table:: :width: 100% :widths: 30 70 +----------------------------------+----------------------------------------------------------------------------------+ | Parameter | Function | +==================================+==================================================================================+ | :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:`LAYER_CUTS` | How to separate the :ref:`POSCAR` file into layers | +----------------------------------+----------------------------------------------------------------------------------+ | **→** :ref:`N_BULK_LAYERS` | Define how many layers in the :ref:`POSCAR` file represent the bulk | +----------------------------------+----------------------------------------------------------------------------------+ | **→** :ref:`SUPERLATTICE` | The relationship between the surface and bulk unit cells | +----------------------------------+----------------------------------------------------------------------------------+ Elements, vibrational amplitudes and element concentrations =========================================================== .. table:: :width: 100% :widths: 30 70 +----------------------------------+------------------------------------------------------------------------------------------------------+ | Parameter | Function | +==================================+======================================================================================================+ | :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:`SITEDEF` | Define which sites in the :ref:`POSCAR` file are special, i.e. have different vibrational amplitude | +----------------------------------+------------------------------------------------------------------------------------------------------+ | :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:`VIBR_AMP_SCALE` | Scaling factor, only for automatically generating :ref:`VIBROCC` | +----------------------------------+------------------------------------------------------------------------------------------------------+ .. _symmetry_settings: Symmetry determination and control ================================== .. table:: :width: 100% :widths: 30 70 +----------------------------------+---------------------------------------------------------------------------------------------------+ | Parameter | Function | +==================================+===================================================================================================+ | :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:`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. | +----------------------------------+---------------------------------------------------------------------------------------------------+ Experimental setup ================== .. table:: :width: 100% :widths: 30 70 +----------------------------------+---------------------------------------------------------------------------+ | Parameter | Function | +==================================+===========================================================================+ | :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:`FILWF` | The LEED filament work function | +----------------------------------+---------------------------------------------------------------------------+ | :ref:`SCREEN_APERTURE` | The aperture of the acceptance cone of the LEED screen | +----------------------------------+---------------------------------------------------------------------------+ Inner potential =============== .. table:: :width: 100% :widths: 30 70 +----------------------------------+-----------------------------------------------------------+ | Parameter | Function | +==================================+===========================================================+ | :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 | +----------------------------------+-----------------------------------------------------------+ Computational setup =================== .. table:: :width: 100% :widths: 30 70 +----------------------------------+-----------------------------------------------------------+ | Parameter | Function | +==================================+===========================================================+ | :ref:`FORTRAN_COMP` | Which Fortran compiler to use, and tags for compiling | +----------------------------------+-----------------------------------------------------------+ | **→** :ref:`NCORES` | The number of CPUs to use | +----------------------------------+-----------------------------------------------------------+ |R factor| ========== .. table:: :width: 100% :widths: 30 70 +----------------------------------+-----------------------------------------------------------------------------------------------------+ | Parameter | Function | +==================================+=====================================================================================================+ | :ref:`IVSHIFTRANGE` | Range and step size for shifting experimental and theoretical curves during |R-factor| calculation | +----------------------------------+-----------------------------------------------------------------------------------------------------+ | :ref:`RFACTORTYPE` | Which definition of the |R factor| to use | +----------------------------------+-----------------------------------------------------------------------------------------------------+ | :ref:`RFACTORLEGACY` | Use legacy TensErLEED |R factor| | +----------------------------------+-----------------------------------------------------------------------------------------------------+ | :ref:`RFACTORSMOOTH` | How strongly experimental beams are smoothed | +----------------------------------+-----------------------------------------------------------------------------------------------------+ .. _search_settings: Search behavior =============== .. table:: :width: 100% :widths: 30 70 +----------------------------------+-----------------------------------------------------------------------------------------------------+ | Parameter | Function | +==================================+=====================================================================================================+ | :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:`OPTIMIZE` | Controls behavior of :ref:`full-dynamic optimization` runs | +----------------------------------+-----------------------------------------------------------------------------------------------------+ Structural domains ================== .. table:: :width: 100% :widths: 30 70 +----------------------------------+------------------------------------------------------------------------------------------------------------------------------------------+ | Parameter | Function | +==================================+==========================================================================================================================================+ | :ref:`DOMAIN` | Define domains for :ref:`calculations involving multiple coexisting structural domains` | +----------------------------------+------------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`DOMAIN_STEP` | Step width for structural domain coverage during search | +----------------------------------+------------------------------------------------------------------------------------------------------------------------------------------+ | :ref:`SYMMETRY_CELL_TRANSFORM` | Relationship between a supercell and the primitive surface unit cell (only relevant for :ref:`domain calculations`) | +----------------------------------+------------------------------------------------------------------------------------------------------------------------------------------+ TensErLEED approximations ========================= .. table:: :width: 100% :widths: 30 70 +----------------------------------+-------------------------------------------------------------------------------+ | Parameter | Function | +==================================+===============================================================================+ | :ref:`ATTENUATION_EPS` | Cutoff for beam propagation | +----------------------------------+-------------------------------------------------------------------------------+ | :ref:`BULKDOUBLEEPS` | Convergence criterion for bulk thickness in the TensErLEED calculation | +----------------------------------+-------------------------------------------------------------------------------+ | :ref:`BULKDOUBLEITER` | Maximum bulk thickness in TensErLEED calculation | +----------------------------------+-------------------------------------------------------------------------------+ | :ref:`LMAX` | Maximum angular momentum number; usually determined via :ref:`PHASESHIFTMIN` | +----------------------------------+-------------------------------------------------------------------------------+ | :ref:`PHASESHIFTMIN` | Cutoff in phaseshifts magnitudes to determine :ref:`LMAX` | +----------------------------------+-------------------------------------------------------------------------------+ Debugging ========= .. table:: :width: 100% :widths: 30 70 +----------------------------------+-------------------------------------------------------------------------------------------------+ | Parameter | Function | +==================================+=================================================================================================+ | :ref:`KEEP_REFCALC_DIRS` | Toggle to keep the reference calculating execution directories | +----------------------------------+-------------------------------------------------------------------------------------------------+ | :ref:`LAYER_STACK_VERTICAL` | How to choose layer stacking vectors in the TensErLEED input (debugging functionality only) | +----------------------------------+-------------------------------------------------------------------------------------------------+ | :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:`SUPPRESS_EXE` | Generate TensErLEED input files, but stop ViPErLEED before executing TensErLEED (for debugging) | +----------------------------------+-------------------------------------------------------------------------------------------------+ Output style ============ .. table:: :width: 100% :widths: 30 70 +----------------------------------+-------------------------------------------------+ | Parameter | Function | +==================================+=================================================+ | :ref:`PLOT_IV` | Change appearance of the |R-factor| plot files | +----------------------------------+-------------------------------------------------+ All PARAMETERS ============== .. toctree:: :maxdepth: 1 :glob: parameters/*