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.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |