/********************************************************************************************************** * RINGS V1.1 GLOBAL OUTPUT FILE * **********************************************************************************************************/ System Name: GeS2liquid
Number of MD steps: 5 Number of atoms: 258
Direct lattice parameters Lattice Vector: 19.2099990 0.0000000 0.0000000 Lattice Vector: 0.0000000 19.2099990 0.0000000 Lattice Vector: 0.0000000 0.0000000 19.2099990 Lattice Angles: Alpha= 90.000, Beta= 90.000 and Gamma= 90.000
Reciprocal lattice parameters Lattice Vector: 0.3270789 0.0000000 0.0000000 Lattice Vector: 0.0000000 0.3270789 0.0000000 Lattice Vector: 0.0000000 0.0000000 0.3270789
Periodic Boundary Conditions applied during the calculation
Volume= 7088.9519 Angstrom^3 and real density= 2.7548 g/cm^3
Number of Species = 2
Number density of atom 1/Ge = 0.012132 At/Ang^3 with Number of atoms = 86 Number density of atom 2/S = 0.024263 At/Ang^3 with Number of atoms = 172
Computed formula : Ge S 2
Atomic species parameters used in the calculation: For atom Ge: Neutron scattering length = 8.185 fm Xrays scattering length = 32.000 e.u. Atomic mass = 72.610 g/mol Radius (COV) = 1.200 Angstrom For atom S : Neutron scattering length = 2.847 fm Xrays scattering length = 16.000 e.u. Atomic mass = 32.070 g/mol Radius (COV) = 1.050 Angstrom
Computation options:
=> g(r) radial distribution functions have been computed with delta(r) = 0.048025 Ang for the space discretization [ 200 delta(r)] including g(r), G(r), d(n), gij(r), Gij(r), and dnij(r) including BhatiaThornton gxx(r) output files are located in the new 'gr' directory
=> S(q) structure factors have been computed from FFT[g(r)]g(r) => Both for neutrons and Xrays scattering with delta(q) = 0.029337 Ang^1 for the reciprocal space discretization [ 500 delta(q)] including S(q), Sij(q), neutronweighted functions g(r), G(r), D(r) and T(r) and partial structure factors named fz/al/bt respectively for: the FaberZiman, AhscroftLangreth and BhatiaThornton formalism output files are located in the new 'sq' directory
=> S(q) structure factors have been computed from Debye equation => Both for neutrons and Xrays scattering including S(q), Sij(q) partial structure factors partial structure factors are named fz/al/bt respectively for: the FaberZiman, AhscroftLangreth and BhatiaThornton formalism Mesh for the calculation: 86 x 86 x 86 Number of Q vectors: 512150
output files are located in the new 'sk' directory
=> Bonding properties have been calculated including edge/corner sharing statistics and tetrahedra ratio output files are located in the new 'bonds' directory
=> Bond angles and dihedral angles distributions have been computed with delta(°) = 2.000000 degrees for the angular discretization [ 90 delta(°)] output files are located in the new 'angles' directory
=> The MSD Mean Square Displacement has been computed including correlated and uncorrelated MSD for: species MSD (with diffusion coefficient D) directional MSD X, Y, Z, XY, XZ, YZ MSD for the single atoms output files are located in the new 'msd' directory
=> Void sizes and distributions have been computed including RDF for number and size distribution output files are located in the new 'voids' directory
=> Ring statistics have been computed => Using all atoms as nodes => Pure ABAB rings  useful in a 3=< chemical species system => The maximum search depth has been set to 4 nodes Analysis of all 'closedpath' in the simulation box (no particular properties) King's shortest path rings analysis Guttman's shortest path rings analysis King's shortest path rings analysis + take into account homopolar bonds Guttman's shortest path rings analysis + take into account homopolar bonds Primitive rings analysis Strong rings analysis Compute and output rings barycenters positions in OpenDX format including the irreducible rings analysis for the King's and Guttman's shortest path rings, the full ring list for the first MD step ... Detailed ring properties have been computed including:  1st and 2nd neighbors distances and coordination numbers  Direct and dihedral angles  Pseudodiameters average value and deviation including Rings[g(r)] and Rings[s(q)] for barycenters of nmembered rings including Rings[s(q)] for atoms at the origin of nmembered rings including Rings[s(q)] for atoms in nmembered rings including Rings[s(q)] for each size of ring  all rings taken separately output files are located in the new 'rstat' directory
=> Construction of OpenDX input file for the visualization => Using atomic species/mass as color map => Voids visualization => Tetrahedra visualization => Trajectory of the 5th particles of highest MSD for each chemical species output files are located in the new 'dx' directory
/********************************************************************************************************** * RINGS V1.1 END OF GLOBAL OUTPUT FILE * **********************************************************************************************************/
