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

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

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The R.I.N.G.S. code 'input' file
Example 1
Example 2
Example 3
Example 4
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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 "input" file describes the system that will be studied when running the R.I.N.G.S. code.

An general version of the R.I.N.G.S. "input" file is given thereafter with an explanation of each parameter. Afterward several examples are proposed.


#######################################
#       R.I.N.G.S. input file         #
#######################################
(1) GeS2-glass                            #
(2) 258                                   #
(3) 2                                     #
(4) Ge  S                                 #
(5) 1000                                  #
(6) 1                                     #
19.209999 0 0                         #
(7) 0 19.209999 0                         #
0 0 19.209999                         #
(8) 2.5                                   #
(9) ANI                                   #
(10) ges2.xyz                              #
(11) 200                                   #
(12) 500                                   #
(13) 25                                    #
(14) 0.125                                 #
(15) 90                                    #
(16) 20                                    #

(17) 10                                    #
(18) 15                                    #
#######################################
Ge Ge   4.50                          #
(19) S S     4.70                          #
Ge S    2.30                          #
(20) Grtot   2.60                          #
#######################################

 

(1) The name of the system studied.
=> CHARACTER (LEN=50)
(2) The total number of atoms. => INTEGER
(3) The number of chemical species. => INTEGER

(4) The chemical species on one single line - the order does not matter
No need to enter any other information since a database is included in the R.I.N.G.S. code

=> CHARACTER (LEN=2), ...
(5) The number of configurations - number of M.D. steps. => INTEGER
(6) The format of the lattice parameters (0 or 1)
=> INTEGER

(7) The lattice parameters:

(7a) (6=0)Lattice parameters in terms of the modules of the lattice vectors (||a||, ||b||, ||c||) and the lattice angles (α, β, γ) ex:

 19.209999 19.209999 19.209999         #
90.00  90.00  90.00                   #

(7b) (6=1)Lattice parameters in terms of the lattice vectors (a, b, c) ex:

 19.209999 0 0                         #
0 19.209999 0                         #
0 0 19.209999                         #




=> DOUBLE PRECISION x 3
=> DOUBLE PRECISION x 3



=> DOUBLE PRECISION x 3
=> DOUBLE PRECISION x 3
=> DOUBLE PRECISION x 3

(8) Integration time step t of the Newton's equations of motion. => DOUBLE PRECISION
------------------------------- Details on the molecular dynamics configurations to be read by the R.I.N.G.S. code -------------------------------

(9) File format for the configurations which can be:
a) - S.I.E.S.T.A. single 'multiple xyz' file: keyword = ANI
b) - FIREBALL multiple 'msf' files: keyword = MSF
c) - C.P.M.D. single 'trajectory' file: keyword = TRJ
d) - V.A.S.P. single 'xdatcar' file: keyword = VAS
e) - P.D.B. single 'PDB - Protein Data Bank' file: keyword = PDB

=> CHARACTER (LEN=3)
(10) Name(s) of the files:

(9a) Then in the a) and b) cases only one line which contains the name of the file is needed (example up).

(9c,9d) Then in the c) and d) cases the atomic symbol is not specified in the configuration
files therefore the number of atoms of each species has to specified here.
Since chemical species are separated in the C.P.M.D. and V.A.S.P. files it is possible to read correctly the files
but it is necessary to enter the correct order of apparition of each chemical species and the corresponding number of atoms:


(9c,d-1) FILE.trj #
Idem for FILE.vas
(9c,d-2) Ge  86                              #
(9c,d-3) S  192                              #

In this case 86 Ge atoms appear first, then they are followed by 192 S atoms in the file "FILE.trj" (for each configuration step).

(9b) Otherwise in the b) case (8) = MSF few more informations are needed, since there are many files to be used:

 (9b-1) relax_0000000                         #
(9b-2) 0                                     #
(9b-3) 100000                                #
(9b-4) 20                                    #

(9b-1) : the root of the FIREBALL msf files
(9b-2) : the index of the first msf file
(9b-3) : the index of the last msf file
(9b-4) : the number of configurations between each step

=> CHARACTER (LEN=50)



 


=> CHARACTER (LEN=2), INTEGER


 

 

=> CHARACTER (LEN=11)
=> INTEGER
=> INTEGER
=> INTEGER

 

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
(11) Real space discretization for the g(r) calculations. => INTEGER
(12) Reciprocal space discretization for the S(q) calculations. => INTEGER
(13) Maximum modulus of the reciprocal space vectors for the S(q) calculations. => DOUBLE PRECISION
(14) Smoothing factor for the S(q) calculated using the sampling of vectors from the reciprocal space. => DOUBLE PRECISION
(15) Angular discretization between [0-180] degrees used to compute the angle distribution. => INTEGER

(16) Real space discretization for the voids and for the ring statistics.

=> INTEGER

(17) (Maximum search depth)/2 for the ring statistics - (min = 2)

=> INTEGER

(18)NEW: Maximum search depth for the chain statistics - (min = 2)

=> INTEGER
(19) Cutoff radius from the partials g(r) * => CHARACTER (LEN=2), CHARACTER (LEN=2), DOUBLE PRECISION
(20) Cutoff radius from the total g(r) * => CHARACTER (LEN=5), DOUBLE PRECISION

#######################################
Ge Ge   0.00                          #
S S     0.00                          #
Ge S    0.00                          #
Grtot   0.00                          #
#######################################
then the R.I.N.G.S. code will fit values from the calculation and will proposed you to keep these values or not.
See documentation here for details (link will be available soon).

The next pages will present few examples that can be used to setup calculations with the R.I.N.G.S. code:

 



Last Updated on Wednesday, 25 May 2016 07:51  

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