![]() ![]() C2x can manipulate the input files of Castep, and other common crystallographic formats, performing functions useful for setting up calculations, such as supercell construction, format conversions, and symmetry analysis.ĭifferent electronic structure codes use different file formats for outputting densities. In them wavefunctions are stored as plane wave coefficients, so need to be Fourier transformed before they can be visualised in real space. These binary files are optimised for rapid input and output by Castep, but are impossible to read without detailed knowledge of their internal structure, which varies between different versions of Castep. Nature of problem: C2x is able to extract a large variety of data from Castep’s large, binary-format, output files to facilitate further processing or visualisation. check files, so it will have utility in other projects. It is believed to be the only open-source code which can read Castep’s. It is available under the GPL and can be obtained from. cell files.Ĭ2x is a command-line utility, so is readily included in scripts. It uses the spglib library to report symmetry information, which it can add to. It can construct supercells, reduce cells to their primitive form, and add specified k-point meshes. ![]() It can extract data along arbitrary lines (such as lines between atoms) as 1D output.Ĭ2x is able to convert between several common formats for describing molecules and crystals, including the. Volumetric data can be output in formats useable by many common visualisation programs, and c2x will itself calculate integrals, expand data into supercells, and interpolate data via combinations of Fourier and trilinear interpolation. It continues to be under development, with growing functionality, and is written in a form which would make it easy to extend it to working directly with files from other electronic structure codes.ĭata which c2x is capable of extracting from Castep’s binary checkpoint files include charge densities, spin densities, wavefunctions, relaxed atomic positions, forces, the Fermi level, the total energy, and symmetry operations. Analysis includes symmetry analysis, and manipulation arbitrary cell transformations. Its second role is to manipulate and analyse the input and output files from a variety of electronic structure codes, including Castep, Onetep and Vasp, as well as the widely-used ‘Gaussian cube’ file format. check files from the widely-used Castep electronic structure code and various visualisation programs. Its first role is in acting as a converter between the binary format. ![]()
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