Please,

Could someone help me with the cif file attached, get from the www.crystallographic.net shearch with the terms Ti, W, O. When I try to run the Feff the following message appears.

"Feff 6L.02
  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
   atoms     1    2
     1    0.00000    0.00000    0.00000
     2    0.00000    0.00000   -0.16378
  Run continues...
  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
   atoms     1    3
     1    0.00000    0.00000    0.00000
     3    0.00000    0.00000   -0.32756
  Run continues...
  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
   atoms     2    3
     2    0.00000    0.00000   -0.16378
     3    0.00000    0.00000   -0.32756
  Run continues...
  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
   atoms    10   11
    10    0.00000    0.00000    2.57634
    11    0.00000    0.00000    2.74012
  Run continues...
  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
   atoms    10   12
    10    0.00000    0.00000    2.57634
    12    0.00000    0.00000    2.90390
  Run continues...
  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
   atoms    11   12
    11    0.00000    0.00000    2.74012
    12    0.00000    0.00000    2.90390
  Run continues...
  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
   atoms    13   14
    13    0.00000    0.00000   -2.90390
    14    0.00000    0.00000   -3.06768
  Run continues...
 Titanium tungsten oxide (0.54/0.46/2)
 Ti.54 W.46 O2
 O2 Ti0.54 W0.46
 Peters, E.
 Ueber ein niedervalentes Titan-Wolframoxid: Ti0,54 W0,46 O2
 Calculating potentials and phases...
     free atom potential and density for atom type    0
     free atom potential and density for atom type    1
     free atom potential and density for atom type    2
     free atom potential and density for atom type    3
     overlapped potential and density for unique potential    0
     overlapped potential and density for unique potential    1
     overlapped potential and density for unique potential    2
     overlapped potential and density for unique potential    3
     muffin tin radii and interstitial parameters


    This warning indicates a problem in the Atoms list.  For some
    reason you have atoms that are separated by than 0.93 Angstroms
    (or 1.75 Rydberg).

    This may be due to the presence of hydrogen atoms in your feff.inp
    file, in which case this is an innocuous warning and may be ignored.

    However, this may indicate a problem constructing the Atoms
    list. The most common cause of this problem is a mistake in the
    crystallographic data used on the Atoms page.  You may have
    incorrect values for lattice constants or angles or incorrect
    values for site coordinates.  You may need a shift vector to move
    the lattice into its standard setting.

    Please be aware that Atoms works with 5 digits of precision.
    Thus, if you have a site with a coordinate of 1/3, you should use
    either "1/3" or "0.33333" on the Atoms page.  Using insufficient
    precision, say "0.333" is a common cause of this error message.

    Artemis has continued on the possibility that the warning is
    caused by hydrogen atoms, but be warned that the feff.inp may
    require your attention."

Thanks in advance.

 

 


Kleper de Oliveira Rocha