.. include:: /substitutions.rst .. _files: ===== Files ===== .. _list_input_files: Input files ----------- ViPErLEED has a number of input and control files, some of which are optional, depending on the work-segment (:ref:`see above`). .. table:: :width: 100% :widths: 22 39 39 +-------------------------------+----------------------------+----------------------+ | File | Function | Required | +===============================+============================+======================+ | :ref:`PARAMETERS` | What to execute, and how \ | Always required | | | to interpret other input | | +-------------------------------+----------------------------+----------------------+ | :ref:`POSCAR` | Structural information | Always required | +-------------------------------+----------------------------+----------------------+ | :ref:`VIBROCC` | Vibrational amplitudes \ | Always required, \ | | | and site occupations | can be generated \ | | | | automatically | +-------------------------------+----------------------------+----------------------+ | :ref:`IVBEAMS` | Which beams to calculate | Always required, \ | | | | can be generated \ | | | | automatically | | | | from EXPBEAMS.csv | +-------------------------------+----------------------------+----------------------+ | :ref:`DISPLACEMENTS` | What to vary during \ | Required for delta \ | | | the search | calculations and \ | | | | search | +-------------------------------+----------------------------+----------------------+ | :ref:`EXPBEAMS.csv` | Experimental |IV| curves | Required for \ | | | | |R-factor| \ | | | | calculation and \ | | | | search | +-------------------------------+----------------------------+----------------------+ | :ref:`PHASESHIFTS` | Contains elastic \ | Generated \ | | | electron scattering \ | automatically \ | | | phase shifts | if needed | +-------------------------------+----------------------------+----------------------+ .. toctree:: :hidden: :glob: files/input/* .. _output_files: Output files ------------ ViPErLEED produces a number of output files, containing the results of the requested calculations. They are stored in the ``OUT`` subfolder. .. table:: :width: 100% :widths: 32 42 26 +-------------------------------+---------------------------------+------------------------------+ | File | Function | Output by | +===============================+=================================+==============================+ | :ref:`PARAMETERS` | Automatically edited version \ | :ref:`Initialization` | | | of the user-given PARAMETERS | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`POSCAR` | Modified input POSCAR \ | :ref:`Initialization`, \ | | | (\ :ref:`Initialization`) \ | :ref:`Search`, \ | | | or best-fit structure | :ref:`Fdoptimization` | | | (\ :ref:`Search`, \ | | | | :ref:`Fdoptimization`) | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`VIBROCC` | Auto-generated VIBROCC \ | :ref:`Initialization`, \ | | | (\ :ref:`Initialization`) \ | :ref:`Search` | | | or best-fit vibration \ | | | | amplitudes and occupations \ | | | | (\ :ref:`Search`) | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`THEOBEAMS`.csv/.pdf | Theoretical |IV| curves | :ref:`ref-calc` | +-------------------------------+---------------------------------+------------------------------+ | :ref:`FITBEAMS.csv` | Theoretical |IV| curves | :ref:`super_pos` | +-------------------------------+---------------------------------+------------------------------+ | :ref:`searchprogresspdf` | Progress information \ | :ref:`Search` | | | on current search | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`searchreportpdf` | Summary of several \ | :ref:`Search` | | | consecutive searches | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`rfactorplots` | Plots of experimental and \ | |R-factor| calculation | | | theoretical |IV| curves with \ | | | | |R factor|\ s | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`rfactoranalysis` | Same as :ref:`rfactorplots`, \ | |R-factor| calculation | | | with Y-functions and analysis | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`errorspdf_header` | |R factor|\ s for \ | :ref:`error_calculation` | | | one-dimensional \ | | | | parameter variation | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`fdoptimizationdata` | |R factor|\ s for variation \ | :ref:`Fdoptimization` | | | in full-dynamic optimization | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`fdoptimizationbeams` | |IV| curves generated during \ | :ref:`Fdoptimization` | | | full-dynamic optimization | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`experiment_symmetry` | Input for the :term:`GUI` | :ref:`Initialization` | +-------------------------------+---------------------------------+------------------------------+ | :ref:`Tensors.zip`| Tensor files for \ | :ref:`ref-calc` | | | delta-amplitude calculation | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`Deltas.zip` | Delta files for search | :ref:`sec_deltas` | +-------------------------------+---------------------------------+------------------------------+ | **Raw output files** \ | | **from TensErLEED:** | +-------------------------------+---------------------------------+------------------------------+ | :ref:`R_OUT` | |R factor|\ s for every \ | |R-factor| calculation | | | beam and every \ | | | | inner-potential shift | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`controlchem` | Search-parameter values for \ | :ref:`Search` | | | the latest generation | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`sdtl` | Search parameter values and \ | :ref:`Search` | | | |R factor|\ s per generation | | +-------------------------------+---------------------------------+------------------------------+ | :ref:`fd_out` | Theoretical |IV| curves | :ref:`ref-calc` | +-------------------------------+---------------------------------+------------------------------+ | :ref:`superpos-spec_out` | Theoretical |IV| curves | :ref:`super_pos` | +-------------------------------+---------------------------------+------------------------------+ .. toctree:: :hidden: :glob: files/output/* files/raw_tenserleed/* .. _supp_files: Supplementary files ------------------- ViPErLEED produces supplementary files that are required during execution, that contain intermediate results or that may be of interest for debugging purposes. These files are stored in the ``SUPP`` subfolder of the root directory. +------------------------------------------+-----------------------------------+ | File | Function | +==========================================+===================================+ | **Input for TensErLEED** | | +------------------------------------------+-----------------------------------+ | :ref:`BEAMLIST` | All relevant beams | +------------------------------------------+-----------------------------------+ | :ref:`AUXBEAMS` | Information on beams used by \ | | | multiple TensErLEED parts, \ | | | based on :ref:`IVBEAMS` | +------------------------------------------+-----------------------------------+ | :ref:`AUXEXPBEAMS` | Contents of \ | | | :ref:`EXPBEAMS.csv`, \ | | | formatted for TensErLEED | +------------------------------------------+-----------------------------------+ | :ref:`refcalc-PARAM`, \ | Input files for the \ | | :ref:`muftin.f`, \ | reference calculation | | :ref:`AUXGEO`, \ | | | :ref:`AUXLATGEO`, \ | | | :ref:`AUXNONSTRUCT`, \ | | | :ref:`refcalc-FIN` | | +------------------------------------------+-----------------------------------+ | :ref:`delta-input` | Input files for the \ | | | delta-amplitudes calculation | +------------------------------------------+-----------------------------------+ | :ref:`search.steu`, \ | Input files for the search | | :ref:`search-rf.info`, \ | | | :ref:`restrict.f`, \ | | | :ref:`rsearch-PARAM` | | +------------------------------------------+-----------------------------------+ | :ref:`superpos-PARAM`, \ | Input files for the \ | | :ref:`superpos-CONTRIN` | superpos calculation | +------------------------------------------+-----------------------------------+ | :ref:`rfactor-PARAM`, \ | Input files for the \ | | :ref:`rfactor-WEXPEL` | |R-factor| calculation | +------------------------------------------+-----------------------------------+ | **Files for user information** \ | | | **and troubleshooting** | | +------------------------------------------+-----------------------------------+ | :ref:`POSCAR_bulk`, \ | Modified POSCAR files to \ | | :ref:`POSCAR_bulk_appended`, \ | check structure | | :ref:`POSCAR_oricell`, \ | | | :ref:`POSCAR_vacuum_corrected` | | +------------------------------------------+-----------------------------------+ | :ref:`searchpars.info` | Information on search \ | | | parameters used in the search | +------------------------------------------+-----------------------------------+ | :ref:`phaseshiftplots` | Plots of PHASESHIFTS, generated \ | | | during initialization | +------------------------------------------+-----------------------------------+ .. todo:: "manifest" is missing from the above table, but present in the toctree below. delta-input names a generic "PARAM" but I guess this is named differently in SUPP. Perhaps would be better to list the files like the others? .. toctree:: :glob: files/supp/*