CRYME: A program for simulating structural, vibrational, elastic, piezoelectric and dielectric properties of materials within a phenomenological model of their potential functions

Abstract The CRYME (CRYstal MEchanics) code is written in FORTRAN and adapted to IBM PC. It enables to use a wide scope of phenomenological approaches worked out for description of potential functions of crystals and theoretical investigation of solids. These functions range from the simplest short-range ones like the Valence-Force or Born-von Karman fields, to the most elaborated versions of the Shell-Model. The investigations include lattice vibrations and related properties, elastic, dielectric and piezoelectric tensors, thermodynamical characteristics, a lattice equilibrium geometry minimizing the internal energy of the crystal potential and strength of the electrostatic field of atomic sites. CRYME enables to calculate the above-mentioned properties for a stress-free lattice, or for a crystal under hydrostatic compression, anisotropic macroscopic tension or under an external electric field.