Files

Input files

ViPErLEED has a number of input and control files, some of which are optional, depending on the work-segment (see above).

File	Function	Required
PARAMETERS	What to execute, and how to interpret other input	Always required
POSCAR	Structural information	Always required
VIBROCC	Vibrational amplitudes and site occupations	Always required, can be generated automatically
IVBEAMS	Which beams to calculate	Always required, can be generated automatically from EXPBEAMS.csv
DISPLACEMENTS	What to vary during the search	Required for delta calculations and search
EXPBEAMS.csv	Experimental I(V) curves	Required for \(R\)-factor calculations and search
PHASESHIFTS	Contains elastic electron scattering phaseshifts	Generated automatically if needed

Output files

ViPErLEED produces a number of output files, containing the results of the requested calculations. They are stored in the OUT subfolder.

File	Function	Output by
POSCAR_OUT	Best-fit structure	Search
VIBROCC_OUT	Best-fit vibrational amplitudes and occupations	Search
THEOBEAMS.csv, THEOBEAMS.pdf	Theoretical I(V) curves	Reference calculation
FITBEAMS.csv	Theoretical I(V) curves	Superposition calculation
Search-progress.pdf	Progress information on current search	Search
Search-report.pdf	Summary of several consecutive searches	Search
Rfactor_plots	Plots of experimental and theoretical I(V) curves with \(R\) factors	\(R\)-factor calculation
Rfactor_analysis	Same as Rfactor_plots, with Y-functions and analysis	\(R\)-factor calculation
Errors_summary.csv, Errors.zip, and Errors.pdf	\(R\) factors for one-dimensional parameter variation	Error calculation
FD_Optimization.pdf and FD_Optimization.csv	\(R\) factors for variation in full-dynamic optimization	Full-dynamic optimization
FD_Optimization_beams.pdf	I(V) curves generated during full-dynamic optimization	Full-dynamic optimization
experiment_symmetry.ini	Input for GUI	Initialization
Tensors.zip	Tensor files for Delta-amplitudes calculation	Reference calculation
Deltas.zip	Delta files for search	Delta-amplitudes calculation
Raw output files from TensErLEED:
R_OUT	\(R\) factors for every beam and every inner potential shift	\(R\)-factor calculation
control.chem	Search parameter values for the latest generation	Search
SD.TL	Search parameter values and \(R\) factors per generation	Search
refcalc-fd.out and refcalc-amp.out	Theoretical I(V) curves	Reference calculation
superpos-spec.out	Theoretical I(V) curves	Superposition calculation

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
BEAMLIST	All relevant beams
AUXBEAMS	Information on beams used by multiple TensErLEED parts, based on IVBEAMS
AUXEXPBEAMS	Contents of EXPBEAMS.csv, formatted for TensErLEED
refcalc-PARAM, muftin.f, AUXGEO, AUXLATGEO, AUXNONSTRUCT, refcalc-FIN	Input files for the reference calculation
Delta-amplitudes calculation input	Input files for the delta-amplitudes calculations
search.steu, search-rf.info, restrict.f, search-PARAM	Input files for the search
superpos-PARAM, superpos-CONTRIN	Input files for the superpos calculation
rfactor-PARAM, rfactor-WEXPEL	Input files for the \(R\)-factor calculation
Files for user information and troubleshooting
POSCAR_bulk, POSCAR_bulk_appended, POSCAR_oricell, POSCAR_vacuum_corrected	Modified POSCAR files to check structure
searchpars.info	Information on search parameters used in the search
Phaseshifts-plots.pdf	Plots of PHASESHIFTS, generated during initialization

• AUXBEAMS
• AUXEXPBEAMS
• BEAMLIST
• Delta-amplitudes calculation input
• manifest
• Phaseshifts-plots.pdf
• Reference-calculation input files
  • AUXNONSTRUCT
  • AUXLATGEO
  • AUXGEO
  • refcalc-FIN
  • muftin.f
  • refcalc-PARAM
• \(R\)-factor input files
• Search input files
• searchpars.info
• Superpos input files