Kalvados - software for crystal structure and powder diffraction
Kalvados is a software for working with powder diffraction data and crystal structure files. In particular with FullProf files, Bruker diffraction data, with databases PDF and ICSD and with Wien2k and VASP structure files.
Programs are written using Delphi 6 (Embarcadero) and TeeChart 7 (Steema Software) for Microsoft Windows system.

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Program
 Description
KDist
(crystal structure)
  • Convert structure files to other format (FullProf, Wien2k, VASP, cif).
  • Calculate bond distances and angles.
  • Calculate Bond Valence Sum (BVS).
  • Display simple picture of the structure.
  • Find subgroups and lower symmetry of the structure.
  • Find space group of the structure.
  • Enlarge/reduce cell.
  • Compare with another structure - calculate differences of atom positions.
  • Calculate (using FullProf) and display diffractograms.
  • Shift origin, rotate/swap axes.
  • Calculate Local rotation matrix for Wien2k structure file.
KCryst
(structure database)
  • Working with CRY, CIF and Long(txt) files of ICSD.
  • Save several formats of structure files (see KDist).
  • Calculate (using FullProf) and display diffractograms.
KDif
(powder diffraction)
  • Powder diffraction data plot.
  • Open Bruker (RAW, UXD), Panalytical (XRDML) and Rigaku (RAS,ASC) data files.
  • Plot of FullProf PRF (observed and calculated data) and HKL (reflections) files.
  • Easy zoom and scroll.
  • Peak fit with PseudoVoigt function.
  • Remove background.
  • Basic math. operation, linear combinations, smooth data.
Other programs for crystal structure and powder diffraction
  • Kflot: Compose parameters tables from several structure files.
  • KPdf: Working with PDF1 (Powder Diffraction File - reduced version 1).
  • KPcr: Merge several structure files into one PCR file.
Programs for Wien2k, and tight-binding method
  • KBand: Display Spaghetti output files
  • KonvDOS: Convert DOS output files for plotting in e.g.Origin.
  • KTigBin: Simple Tight-binding method.
  • KBoltzEva: Evaluate output file of BoltzTrap.
Other programs
  • KView: Simple text files viewer.
  • KListh: List of chosen lines from several text files.
  • KGraf: Plot columns of text files.

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