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vacancies with FEFF??
Dear feff users,
I am also interested in the calculation of ELNES taking into account
vacancies. I am attaching the input file that I used for it. Basically I
removed some atoms from different coordination shells and used the
CFAVERAGE card. I found that the xmu.dat file is not generated.
It is the CFAVERAGE card suitable for this purposes?, or it is only
working for EXAFS work?.
Has some of you have some experience with this type of calculations?.
I would appreciate very much any comment or suggestion you can make me.
Sergio.
*
* "P 4/n m m" appears in the International Tables with
* multiple choices of origin. If the atoms list seems wrong, you
* should use a shift vector of:
* -0.25, -0.25, 0
*
*
* This feff8 input file was generated by WebAtoms 1.7 (Atoms 3.0beta7)
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
TITLE SnO-tetragonal
TITLE Shift -0.25,0.25,0.0
* Sn M4 edge energy = 493.20 eV
EDGE M4
S02 1.0
* pot xsph fms paths genfmt ff2chi
CONTROL 1 1 1 1 1 1
PRINT 1 0 0 0 0 0
*** ixc=0 means to use Hedin-Lundqvist
* ixc [ Vr Vi ]
EXCHANGE 0
AFOLP 1.0
CFAVERAGE 2 0 0
*** Radius of small cluster for
*** self-consistency calculation
*** A sphere including 2 shells is
*** a good choice
*** l_scf = 0 for a solid, 1 for a molecule
* r_scf [ l_scf n_scf ca ]
SCF 5.9
*** Upper limit of XANES calculation.
*** This *must* be uncommented to
*** make Feff calculate full multiple
*** scattering rather than a path expansion
* kmax [ delta_k delta_e ]
XANES 7.5
*** Radius of cluster for Full Multiple
*** Scattering calculation
*** l_fms = 0 for a solid, 1 for a molecule
* r_fms l_fms
FMS 7.0 0
*** Energy grid over which to calculate
*** DOS functions
* emin emax eimag
LDOS -30 20 0.05
*** for EXAFS: RMAX 10.0 and uncomment
*** the EXAFS card
RPATH 0.1
*EXAFS 20
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 50 Sn 3 3 0.001
1 8 O 1 1 2
2 50 Sn 3 3 2
ATOMS * this list contains 249 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Sn 0.00000 0
1.90100 0.00000 -1.15580 1 O 2.22479 1
-1.90100 0.00000 -1.15580 1 O 2.22479 2
0.00000 1.90100 -1.15580 1 O 2.22479 3
0.00000 -1.90100 -1.15580 1 O 2.22479 4
1.90100 1.90100 -2.31160 2 Sn 3.54557 5
1.90100 -1.90100 -2.31160 2 Sn 3.54557 7
-1.90100 -1.90100 -2.31160 2 Sn 3.54557 8
1.90100 1.90100 2.52640 2 Sn 3.68922 9
1.90100 -1.90100 2.52640 2 Sn 3.68922 11
-1.90100 -1.90100 2.52640 2 Sn 3.68922 12
3.80200 0.00000 0.00000 2 Sn 3.80200 13
-3.80200 0.00000 0.00000 2 Sn 3.80200 14
0.00000 -3.80200 0.00000 2 Sn 3.80200 16
1.90100 0.00000 3.68220 1 O 4.14396 17
-1.90100 0.00000 3.68220 1 O 4.14396 18
0.00000 1.90100 3.68220 1 O 4.14396 19
0.00000 -1.90100 3.68220 1 O 4.14396 20
3.80200 1.90100 -1.15580 1 O 4.40510 21
-3.80200 1.90100 -1.15580 1 O 4.40510 22
1.90100 3.80200 -1.15580 1 O 4.40510 23
-1.90100 3.80200 -1.15580 1 O 4.40510 24
3.80200 -1.90100 -1.15580 1 O 4.40510 25
-3.80200 -1.90100 -1.15580 1 O 4.40510 26
1.90100 -3.80200 -1.15580 1 O 4.40510 27
-1.90100 -3.80200 -1.15580 1 O 4.40510 28
0.00000 0.00000 4.83800 2 Sn 4.83800 29
0.00000 0.00000 -4.83800 2 Sn 4.83800 30
3.80200 3.80200 0.00000 2 Sn 5.37684 31
-3.80200 3.80200 0.00000 2 Sn 5.37684 32
3.80200 -3.80200 0.00000 2 Sn 5.37684 33
-3.80200 -3.80200 0.00000 2 Sn 5.37684 34
3.80200 1.90100 3.68220 1 O 5.62384 35
-3.80200 1.90100 3.68220 1 O 5.62384 36
1.90100 3.80200 3.68220 1 O 5.62384 37
-1.90100 3.80200 3.68220 1 O 5.62384 38
3.80200 -1.90100 3.68220 1 O 5.62384 39
-3.80200 -1.90100 3.68220 1 O 5.62384 40
1.90100 -3.80200 3.68220 1 O 5.62384 41
-1.90100 -3.80200 3.68220 1 O 5.62384 42
5.70300 0.00000 -1.15580 1 O 5.81894 43
-5.70300 0.00000 -1.15580 1 O 5.81894 44
0.00000 5.70300 -1.15580 1 O 5.81894 45
0.00000 -5.70300 -1.15580 1 O 5.81894 46
3.80200 0.00000 4.83800 2 Sn 6.15317 47
-3.80200 0.00000 4.83800 2 Sn 6.15317 48
0.00000 3.80200 4.83800 2 Sn 6.15317 49
0.00000 -3.80200 4.83800 2 Sn 6.15317 50
3.80200 0.00000 -4.83800 2 Sn 6.15317 51
-3.80200 0.00000 -4.83800 2 Sn 6.15317 52
0.00000 3.80200 -4.83800 2 Sn 6.15317 53
0.00000 -3.80200 -4.83800 2 Sn 6.15317 54
1.90100 0.00000 -5.99380 1 O 6.28804 55
-1.90100 0.00000 -5.99380 1 O 6.28804 56
0.00000 1.90100 -5.99380 1 O 6.28804 57
0.00000 -1.90100 -5.99380 1 O 6.28804 58
5.70300 1.90100 -2.31160 2 Sn 6.44061 59
-5.70300 1.90100 -2.31160 2 Sn 6.44061 60
1.90100 5.70300 -2.31160 2 Sn 6.44061 61
-1.90100 5.70300 -2.31160 2 Sn 6.44061 62
5.70300 -1.90100 -2.31160 2 Sn 6.44061 63
-5.70300 -1.90100 -2.31160 2 Sn 6.44061 64
1.90100 -5.70300 -2.31160 2 Sn 6.44061 65
-1.90100 -5.70300 -2.31160 2 Sn 6.44061 66
5.70300 1.90100 2.52640 2 Sn 6.52079 67
-5.70300 1.90100 2.52640 2 Sn 6.52079 68
1.90100 5.70300 2.52640 2 Sn 6.52079 69
-1.90100 5.70300 2.52640 2 Sn 6.52079 70
5.70300 -1.90100 2.52640 2 Sn 6.52079 71
-5.70300 -1.90100 2.52640 2 Sn 6.52079 72
1.90100 -5.70300 2.52640 2 Sn 6.52079 73
-1.90100 -5.70300 2.52640 2 Sn 6.52079 74
5.70300 0.00000 3.68220 1 O 6.78843 75
-5.70300 0.00000 3.68220 1 O 6.78843 76
0.00000 5.70300 3.68220 1 O 6.78843 77
0.00000 -5.70300 3.68220 1 O 6.78843 78
5.70300 3.80200 -1.15580 1 O 6.95092 79
-5.70300 3.80200 -1.15580 1 O 6.95092 80
3.80200 5.70300 -1.15580 1 O 6.95092 81
-3.80200 5.70300 -1.15580 1 O 6.95092 82
5.70300 -3.80200 -1.15580 1 O 6.95092 83
-5.70300 -3.80200 -1.15580 1 O 6.95092 84
3.80200 -5.70300 -1.15580 1 O 6.95092 85
-3.80200 -5.70300 -1.15580 1 O 6.95092 86
END