c2x and Crystal

Crystal is an all-electron DFT code.


Crystal can write charge densities in the Gaussian Cube format. Whilst c2x can read these, one must remember that they are all-electron densities on a rather coarse grid. They should integrate to the total number of electrons in the cell, including core electrons. It is quite likely that the integral will be off by several electrons, as the density will vary rapidly near the atomic cores.

C2x will attempt to read structures from Crystal .12 input files. This is little tested, and quite likely to contain bugs as the input files give a minimum set of atoms, and a numeric symmetry class. Whilst c2x attempts to expand this, it may be incorrect in some cases. Examples of such errors would be welcome. If c2x is compiled without spglib support, it cannot perform the expansion and its output is likely to be deficient. Any filename ending in "12" is assumed to be in this format.

With similar caveats, c2x will also read a file called "fort.34" assuming it to be in the corresponding Crystal format.


Not currently supported.