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R.I.N.G.S. Features

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Using the R.I.N.G.S. code you can compute:

 

More details on the calculations that you can perform using the R.I.N.G.S. code are given bellow:

* Computations can be performed either using the fast Fourier transform of the RDFs or by computing the correlations between the atomic positions and a sampling of vectors from the reciprocal space.

New in version 1.2.5: the Q point dependency is now implemented for the X-rays structure factors calculation in reciprocal space, see [n] for details.

  • Mean Square Displacement MSD **
    • Atomic species MSD
    • Directional MSD (x, y, z, xy, xz, yz)
    • Drift of the center of mass
    • Diffusion constant
    • MSD for each single atom

** Computations can be performed either with or without applying a self-correlation on the results.

*** Computations can be performed using the Faber-Ziman [b], as well as the Ashcroft-Langreth [c, d, e] formalisms.
**** Computations can be performed using the Faber-Ziman [b], the Ashcroft-Langreth [c, d, e] as well as the Bhatia-Thornton [f] formalisms.

  • Several chemical standard properties are outputted in a global output file:
    • Resume of the calculation(s) performed
    • Direct and reciprocal lattice parameters
    • Number density and real density
    • Empirical formula

 

=> More informations on the radial distribution functions

=> More informations on the simulation of neutrons scattering

=> More informations on ring statistics in the R.I.N.G.S. code

=> More informations on ring statistics

=> More informations on the mean square displacement

 

 

a
P. Salmon.
J. Non-Cryst. Solids.., 353:2959-2974, (2007).
b
T. E. Faber and Ziman J. M.
Phil. Mag., 11(109):153-173 (1965).
c
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 156(3):685-692 (1967).
d
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 159(3):500-510 (1967).
e
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 166(3):934 (1968).
f
A. B. Bhatia and D. E. Thornton.
Phys. Rev. B, 2(8):3004-3012 (1970).
g
S. V. King.
Nature, 213:1112 (1967).
h
D. S. Franzblau.
Phys. Rev. B, 44(10):4925-4930 (1991).
i
L. Guttman.
J. Non-Cryst. Solids., 116:145-147 (1990).
j
K. Goetzke and H. J. Klein.
J. Non-Cryst. Solids., 127:215-220 (1991).
k
X. Yuan and A. N. Cormack.
Comp. Mat. Sci., 24:343-360 (2002).
l
F. Wooten.
Acta Cryst. A, 58(4):346-351 (2002).
m
S. Le Roux.
Ph.D. thesis (2008).
n
D. T. Cromer and J. B. Mann
Acta. Cryst., A24:321 (1968).
Last Updated on Monday, 23 June 2014 06:26  

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