[Ifeffit] LDOS calculations

Rajdeep Saha rajdeep.saha at yale.edu
Wed Apr 30 11:51:27 CDT 2008


Hi All,

This question concerns the Feff8 program. So this may not be the appropriate
site, however I would greatly appreciate if I could get some feedback.

I calculate the DOS of TiO_2 anatase system using FEFF8 and then compare the
results with benchmark calculations done using VASP. Apparently, the FEFF
results are no where near the VASP results. I was wondering if somebody could
take a look at my input file and suggest some improvements. I am absolutely new
to EXAFS, and anybody's help would be greatly appreciated.

Thanks,
Rajdeep Saha.

The input file is as follows;

 TITLE   anatase
 HOLE    1 1.0
 CONTROL 1 1 1 0 0 0
 PRINT   0 0 0 0 0 0
 RPATH   5.5
 LDOS   -18  0  0.01
 SCF     6.21
 POTENTIALS
  0  8  O
  1  22  Ti
  2  8  O

ATOMS
  5.67630000   5.67630000  14.27190000  1  Ti
  5.67630000   5.67630000   4.75730000  1  Ti
  5.67630000   3.78420000  16.65055000  1  Ti
  5.67630000   3.78420000   7.13595000  1  Ti
  5.67630000   1.89210000  14.27190000  1  Ti
  5.67630000   1.89210000   4.75730000  1  Ti
  5.67630000   0.00000000  16.65055000  1  Ti
  5.67630000   0.00000000   7.13595000  1  Ti
  3.78420000   5.67630000  11.89325000  1  Ti
  3.78420000   5.67630000   2.37865000  1  Ti
  3.78420000   3.78420000   9.51460000  1  Ti
  3.78420000   3.78420000   0.00000000  1  Ti
  3.78420000   1.89210000  11.89325000  1  Ti
  3.78420000   1.89210000   2.37865000  1  Ti
  3.78420000   0.00000000   9.51460000  1  Ti
  3.78420000   0.00000000   0.00000000  1  Ti
  1.89210000   5.67630000  14.27190000  1  Ti
  1.89210000   5.67630000   4.75730000  1  Ti
  1.89210000   3.78420000  16.65055000  1  Ti
  1.89210000   3.78420000   7.13595000  1  Ti
  1.89210000   1.89210000  14.27190000  1  Ti
  1.89210000   1.89210000   4.75730000  1  Ti
  1.89210000   0.00000000  16.65055000  1  Ti
  1.89210000   0.00000000   7.13595000  1  Ti
  0.00000000   5.67630000  11.89325000  1  Ti
  0.00000000   5.67630000   2.37865000  1  Ti
  0.00000000   3.78420000   9.51460000  1  Ti
  0.00000000   3.78420000   0.00000000  1  Ti
  0.00000000   1.89210000  11.89325000  1  Ti
  0.00000000   1.89210000   2.37865000  1  Ti
  0.00000000   0.00000000   9.51460000  1  Ti
  0.00000000   0.00000000   0.00000000  1  Ti
  5.67630000   5.67630000  16.25188826  2  O
  5.67630000   5.67630000  12.29191174  2  O
  5.67630000   5.67630000   6.73728826  2  O
  5.67630000   5.67630000   2.77731174  2  O
  5.67630000   3.78420000  18.63053826  2  O
  5.67630000   3.78420000  14.67056174  2  O
  5.67630000   3.78420000   9.11593826  2  O
  5.67630000   3.78420000   5.15596174  2  O
  5.67630000   1.89210000  16.25188826  2  O
  5.67630000   1.89210000  12.29191174  2  O
  5.67630000   1.89210000   6.73728826  2  O
  5.67630000   1.89210000   2.77731174  2  O
  5.67630000   0.00000000  18.63053826  2  O
  5.67630000   0.00000000  14.67056174  2  O
  5.67630000   0.00000000   9.11593826  2  O
  5.67630000   0.00000000   5.15596174  2  O
  3.78420000   5.67630000  13.87323826  2  O
  3.78420000   5.67630000   9.91326174  2  O
  3.78420000   5.67630000   4.35863826  2  O
  3.78420000   5.67630000   0.39866174  2  O
  3.78420000   3.78420000  17.04921174  2  O
  3.78420000   3.78420000  11.49458826  2  O
  3.78420000   3.78420000   7.53461174  2  O
  3.78420000   3.78420000   1.97998826  2  O
  3.78420000   1.89210000  13.87323826  2  O
  3.78420000   1.89210000   9.91326174  2  O
  3.78420000   1.89210000   4.35863826  2  O
  3.78420000   1.89210000   0.39866174  2  O
  3.78420000   0.00000000  17.04921174  2  O
  3.78420000   0.00000000  11.49458826  2  O
  3.78420000   0.00000000   7.53461174  2  O
  3.78420000   0.00000000   1.97998826  2  O
  1.89210000   5.67630000  16.25188826  2  O
  1.89210000   5.67630000  12.29191174  2  O
  1.89210000   5.67630000   6.73728826  2  O
  1.89210000   5.67630000   2.77731174  2  O
  1.89210000   3.78420000  18.63053826  2  O
  1.89210000   3.78420000  14.67056174  2  O
  1.89210000   3.78420000   9.11593826  2  O
  1.89210000   3.78420000   5.15596174  2  O
  1.89210000   1.89210000  16.25188826  2  O
  1.89210000   1.89210000  12.29191174  2  O
  1.89210000   1.89210000   6.73728826  2  O
  1.89210000   1.89210000   2.77731174  2  O
  1.89210000   0.00000000  18.63053826  2  O
  1.89210000   0.00000000  14.67056174  2  O
  1.89210000   0.00000000   9.11593826  2  O
  1.89210000   0.00000000   5.15596174  2  O
  0.00000000   5.67630000  13.87323826  2  O
  0.00000000   5.67630000   9.91326174  2  O
  0.00000000   5.67630000   4.35863826  2  O
  0.00000000   5.67630000   0.39866174  2  O
  0.00000000   3.78420000  17.04921174  2  O
  0.00000000   3.78420000  11.49458826  2  O
  0.00000000   3.78420000   7.53461174  2  O
  0.00000000   3.78420000   1.97998826  2  O
  0.00000000   1.89210000  13.87323826  2  O
  0.00000000   1.89210000   9.91326174  2  O
  0.00000000   1.89210000   4.35863826  2  O
  0.00000000   1.89210000   0.39866174  2  O
  0.00000000   0.00000000  17.04921174  2  O
  0.00000000   0.00000000  11.49458826  2  O
  0.00000000   0.00000000   7.53461174  2  O
  0.00000000   0.00000000   1.97998826  0  O










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