The ABINIT Users Mailing List ( CLOSED )

[Bennecer <b_bennacer@hotmail.com>]

Dear abinit users,

We want to analyse the interatomic force constants in a ternary compound and 
we
want to have a clear explanation of the meaning of the parameters used in
trf2_4.out ( appended below):
Parameters:
ib                      (in line 5 for example)

irpt= 147          ( in line 5)


1 cell     249      ( in line 6)


King regards                


generic atom number   1
 with cartesian coordinates  0.00000000E+00  0.00000000E+00  0.00000000E+00

 Third atom defining local coordinates : 
     ib =    2   irpt =  147

   1 interaction with atom     1 cell     249
 with coordinates     0.000000E+00    0.000000E+00    0.000000E+00
 and distance     0.000000E+00
   0.05592  0.00000  0.00000   0.00000  0.00000  0.00000   0.05592  0.00000 
0.00000
   0.00000  0.05592  0.00000   0.00000  0.00000  0.00000   0.00000  0.05592 
0.00000
   0.00000  0.00000  0.05592   0.00000  0.00000  0.00000   0.00000  0.00000 
0.05592 
Traces (and ratios) :
  0.16775                   0.00000                   0.16775
  1.00000                   0.00000                   1.00000
 Transformation to local coordinates 
 First  local vector :        0.000000        0.707107       -0.707107
 Second local vector :       -1.000000        0.000000        0.000000
 Third  local vector :        0.000000        0.707107        0.707107
   0.05592  0.00000  0.00000   0.00000  0.00000  0.00000   0.05592  0.00000 
0.00000
   0.00000  0.05592  0.00000   0.00000  0.00000  0.00000   0.00000  0.05592 
0.00000
   0.00000  0.00000  0.05592   0.00000  0.00000  0.00000   0.00000  0.00000 
0.05592
 Ratio with respect to the (1,1) element
   1.00000  0.00000  0.00000   0.00000  0.00000  0.00000   1.00000  0.00000 
0.00000
   0.00000  1.00000  0.00000   0.00000  0.00000  0.00000   0.00000  1.00000 
0.00000
   0.00000  0.00000  1.00000   0.00000  0.00000  0.00000   0.00000  0.00000 
1.00000

   2 interaction with atom     2 cell     132
 with coordinates    -2.882500E+00   -2.882500E+00    2.882500E+00
 and distance     4.992636E+00
  -0.01134 -0.00775  0.00775   0.00000  0.00464 -0.00464  -0.01134 -0.01239 
0.01239
  -0.00775 -0.01134  0.00775   0.00464  0.00000 -0.00464  -0.01239 -0.01134 
0.01239
   0.00775  0.00775 -0.01134  -0.00464 -0.00464  0.00000   0.01239  0.01239
-0.01134