Home Documentation Using the R.I.N.G.S. code The R.I.N.G.S. code 'options' file

The R.I.N.G.S. code 'options' file

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In order to setup a calculation using the R.I.N.G.S. 2 files are needed:

1) an input file - name does not matter
2) a file which must be named "options"

The "options" file describes the analysis that will be performed when running the R.I.N.G.S. code.

An sample version of the R.I.N.G.S. "options" file is given thereafter with an explanation of each variable.

 

    #######################################
            R.I.N.G.S. options file       #
    #######################################
 (1) PBC             .true.               #
 (2) Frac            .false.              #
 (3) g(r)            .false.              #
 (4) S(q)            .false.              #
 (5) S(k)            .false.              #
 (6) gfft(r)         .false.              #
 (7) MSD             .false.              #
 (8) atMSD           .false.              #
 (9) Bonds           .true.               #
(10) Angles          .false.              #
(11) Rings           .true.               #
   ----- ! Ring statistics options ! -----
(12) Species           0                  #
(13) ABAB            .false.              #
(14) Rings0          .false.              #
(15) Rings1          .false.              #
(16) Rings2          .false.              #
(17) Rings3          .true.               #
(18) Rings4          .true.               #
(19) Prim_Rings      .true.               #
(20) Str_Rings       .false.              #
(21) BarycRings      .false.              #
(22) Prop-1          .false.              #
(23) Prop-2          .false.              #
(24) Prop-3          .false.              #
(25) Prop-4          .false.              #
(26) Prop-5          .false.              #
    ---------------------------------------
(27) Vacuum          .false.              #
    #######################################
             Outputting options           #
    #######################################
(28) Evol            .false.              #
(29) Dxout           .false.              #
 -- ! OpenDX visualization options !  --
(30) RadOut          .false.              #
(31) RingsOut        .false.              #
(32) DRngOut         .false.              #
(33) VoidsOut        .false.              #
(34) TetraOut        .false.              #
(35) TrajOut         .false.              #
 --------------------------------------- 
(36) Output        my-output.out          #
    #######################################
(1) Use or not the periodic boundary conditions.
=> LOGICAL (.true. / .false.)

(2) Fractional (.true.) or real (.false.) atomic coordinates.

The default option in the RINGS code is to use fractional coordinates of the [lattice parameters] then the point having (0,0,0)
for coordinate is a corner of the simulation box, nevertheless it is possible to modify this option and to use fractional coordinates
of the [lattice parameters]/2.0 then the point having (0,0,0) coordinate is the center of the simulation box.
This can be done by editing the file "parameters.F90":

238 INTEGER :: FRACTYPE=0
 in
238 INTEGER :: FRACTYPE=1
=> LOGICAL (.true. / .false.)

(3) Evaluation of the radial distribution functions, g(r):
- Total g(r) and G(r).
- Partial gαβ(r) and Gαβ(r).
- Bhatia-Thornton g(r) [a].
- Various neutron weighted functions (D(r), G(r), T(r), g(r)) [b].

 => LOGICAL (.true. / .false.)
(4) Evaluation of the neutron and X-rays structure factors, S(q), from FFT of the g(r) [depends on (3)]:
- Total S(q)
- Faber-Ziman partials S(q) [c]
- Ashcroft-Langreth partials S(q) [d, e, f]
- Bhatia-Thornton partials S(q) [g]
 => LOGICAL (.true. / .false.)
(5) Evaluation of the neutron and X-rays structure factors, S(q), from single atomic correlations (Debye equation):
- Total S(q)
- Faber-Ziman partials S(q) [c]
- Ashcroft-Langreth partials S(q) [d, e, f]
- Bhatia-Thornton partials S(q) [g]
 => LOGICAL (.true. / .false.)

(6) Evaluation of the radial distribution functions, g(r)
from the Fourier transform of the structure factor calculated using the Debye equation [depends on (5)]:
- Total g(r) and G(r).
- Partial gαβ(r) and Gαβ(r).
- Bhatia-Thornton g(r) [a].
- Various neutron weighted functions (D(r), G(r), T(r), g(r)) [b].

 => LOGICAL (.true. / .false.)
(7) Evaluation of the Mean Square Displacement MSD *
- Atomic species MSD.
- Directional MSD (x, y, z, xy, xz, yz).
- Directional MSD (x, y, z, xy, xz, yz).
- Drift of the center of mass.
- Diffusion constant.		 => LOGICAL (.true. / .false.)
(8) MSD for each single atom *. => LOGICAL (.true. / .false.)
* Computations can be performed either with or without applying a self-correlation on the results.
(9) Properties of the chemical bonds:
- Coordination.
- Proportions of the different structural environments.
- Proportions of tetrahedra.
- Proportions of inter-tetrahedral bonds.
 => LOGICAL (.true. / .false.)
(10) Bond angles and dihedral angles distribution. => LOGICAL (.true. / .false.)
(11) Activation of the ring statistics. => LOGICAL (.true. / .false.)

- (12) Chemical species used to initiate the search [depends on (8)]:
- 0 = All atoms are used
- 1 < x ≤ Total number of chemical species: only the atoms of the x species are used,
x follows the order of appearance of the chemical species in the file that contains the atomic coordinates.

 => INTEGER
- (13) Only look for ABAB rings.
- Homopolar bonds are ignored when creating the nearest neighbors table.
- Allows to look for primitive ABAB rings.
- Look for ABAB rings in systems with more than 2 chemical species.
- The option affects all the R.I.N.G.S. code as well as options (16) and (17) .		 => LOGICAL (.true. / .false.)
- (14) Look for all closed paths in the box. => LOGICAL (.true. / .false.)
- (15) Look for King's shortest path rings [h, i] - homopolar bond(s) do not affect the search. => LOGICAL (.true. / .false.)
- (16) Look for Guttman's shortest path rings [j] - homopolar bond(s) do not affect the search. => LOGICAL (.true. / .false.)
- (17) Look for King's shortest path rings [h, i] - homopolar bond(s) can shortcut the rings. => LOGICAL (.true. / .false.)
- (18) Look for Guttman's shortest path rings [j] - homopolar bond(s) can shortcut the rings. => LOGICAL (.true. / .false.)
- (19) Look for primitive rings. [k, l, m]. => LOGICAL (.true. / .false.)
- (20) Look for strong rings [l]. => LOGICAL (.true. / .false.)
- (21) Positions of the barycenter of the rings.
- Create an input file for visualization using OpenDX.		 => LOGICAL (.true. / .false.)
- (22) Analysis of standard properties for atoms involved in rings:
- Inter-atomic distances in rings with n nodes.
- Bond angles in rings with n nodes.
- Dihedral angles in rings with n nodes.
- Coordination numbers in rings with n nodes.
- "Vis-a-vis" distances in rings with n nodes.		 => LOGICAL (.true. / .false.)
- (23) Advanced properties of the barycenter of the rings:
- Radial distribution function , gn (r),  of the barycenter of rings with n nodes
- Neutron structure factor of the barycenter of rings with n nodes **
 => LOGICAL (.true. / .false.)
- (24) Advanced properties of the atoms involved in rings 1:
-  Neutron structure factor of particles at the origin of rings with n nodes ***		 => LOGICAL (.true. / .false.)
- (25) Advanced properties of the atoms involved in rings 2:
- Neutron structure factor of all particles involved in rings with n nodes ***
 => LOGICAL (.true. / .false.)

- (26) Advanced properties of the rings:
- Average neutron structure factors of a ring with n nodes ***

 => LOGICAL (.true. / .false.)
** Computations can be performed using the Faber-Ziman [c], as well as the Ashcroft-Langreth [d, e, f] formalisms.
*** Computations can be performed using the Faber-Ziman [c], the Ashcroft-Langreth [d, e, f] as well as the Bhatia-Thornton [g] formalisms.
(27) Void statistics. => LOGICAL (.true. / .false.)
(28) Evaluation and output of g(r), s(q), ... for each configuration. => LOGICAL (.true. / .false.)
(29) OpenDX visualization file options - default color map is the atomic mass => LOGICAL (.true. / .false.)
- (30) Use atomic radius given in the 'input' file as color map => LOGICAL (.true. / .false.)
- (31) Use the connectivity factor Fc [b] as color map. => LOGICAL (.true. / .false.)
- (32) Use Fc [b] as color map. => LOGICAL (.true. / .false.)
- (33) Add voids positions and sizes in an OpenDX visualization file. => LOGICAL (.true. / .false.)
- (34) Visualization of the tetrahedral environments using OpenDX => LOGICAL (.true. / .false.)
(35) Visualization of the trajectories of the particles of highest MSD => LOGICAL (.true. / .false.)
(36) Name of the global output file. => CHARACTER (LEN=50)

 

a
P. Salmon.
J. Non-Cryst. Solids.., 353:2959-2974, (2007).
b
S. Le Roux.
Ph.D. thesis (2008).
c
T. E. Faber and Ziman J. M.
Phil. Mag., 11(109):153-173 (1965).
d
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 156(3):685-692 (1967).
e
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 159(3):500-510 (1967).
f
N. W. Ashcroft and D. C. Langreth.
Phys. Rev., 166(3):934 (1968).
g
A. B. Bhatia and D. E. Thornton.
Phys. Rev. B, 2(8):3004-3012 (1970).
h
S. V. King.
Nature, 213:1112 (1967).
i
D. S. Franzblau.
Phys. Rev. B, 44(10):4925-4930 (1991).
j
L. Guttman.
J. Non-Cryst. Solids., 116:145-147 (1990).
k
K. Goetzke and H. J. Klein.
J. Non-Cryst. Solids., 127:215-220 (1991).
l
X. Yuan and A. N. Cormack.
Comp. Mat. Sci., 24:343-360 (2002).
m
F. Wooten.
Acta Cryst. A, 58(4):346-351 (2002).
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Last Updated on Thursday, 17 November 2011 18:22  

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