[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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