[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
Re: "Scandinavian FEFF question"
I am forwarding this question, which was sent to me, but which is
appropriate for this mailing list.
B
From: Patric Lundqvist-Reis <plr@ine.fzk.de>
To: ravel@phys.washington.edu
Subject: "Scandinavian FEFF question"
Date: Thu, 01 Aug 2002 00:36:54 +0200
Dear Bruce,
My name is Patric and I come from from Sweden.
I hope you don't mind that I send you this mail concerning a ?FEFF? problem.
I recently started to use feff8 to calculate XANES of simple molecular
clusters (such as hydrated metal ions), and I experienced that using the
FMS card would reproduce structure above the edge quite well, when
comparing to the experimental data (e.g. Eu L3 for Eu3+ aq). To improve the
intensity of the white line as well as the Fermi energy, I included the SCF
card. This card worked well a few times but most of the times the
calculations did not at all converge, and I receive messages like:
WARNING:interstitial level found above Fermi level
Results may be unreliable. See manual for details
The input file I used here was:
TITLE aqua Eu3+ ion, as EuO8 (square antiprimatic geometry)
EDGE L3 1.0
CONTROL 1 1 1 1 1 1
*PRINT 0 0 0 0 0 0
SCF 3.1 1 30 0.2
FMS 4.0
*LDOS -20 40 0.05
EXCHANGE 0 3. 0.1
POTENTIALS
XANES 6.0
* ipot z label lmax1 lmax2
0 63 Eu -1 3
1 8 O -1 3
ATOMS
0.0000000 0.0000000 0.0000000 0 Eu 0.000
1.3943009 1.3943009 -1.3943009 1 O 2.415
-1.3943009 1.3943009 -1.3943009 1 O 2.415
-1.3943009 -1.3943009 -1.3943009 1 O 2.415
1.3943009 -1.3943009 -1.3943009 1 O 2.415
1.9718392 0.0000000 1.3943009 1 O 2.415
0.0000000 1.9718392 1.3943009 1 O 2.415
-1.9718392 0.0000000 1.3943009 1 O 2.415
0.0000000 -1.9718392 1.3943009 1 O 2.415
END
I also got a message at the end of the log file saying:
WARNING: fatal error in subroutine corval. Try
to reduce ca1 in SCF card. If does not help,
SEND bug report to AUTHORS
(? but reducing the value of ca1 did not help)
Could it be that the cluster EuO8 is too small or incomplete? In fact it is
incomplete, as I excluded the H-atoms on the water molecules. But should
that matter?
On the other hand, the calculation I did yesterday for a much larger
cluster including several coordination shells and hydrogen atoms, using
atomic coordinates from the crystal structure of ScCl3*6H2O, did converge!
The lengthy input file for this structure is given below.
I hope that my questions are not too confusing or stupid (as I do have the
feff8 manual).
Best wishes from
Patric Lindqvist-Reis, plr@ine.fzk.de
Working address in Germany is: Institut für Nukleare Entsorgung,
Forschungszentrum Karlsruhe, P.O. Box 3640, 76021 Karlsruhe, Germany
Here is the lengthy input file:
* This feff8 input file was generated by WebAtoms 1.6 (Atoms 3.0beta6)
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
TITLE name: ScCl3*6H2O
* Sc K edge energy = 4492.0 eV
EDGE K
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
*** 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 4.0
*** 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 4.0
*** Radius of cluster for Full Multiple
*** Scattering calculation
*** l_fms = 0 for a solid, 1 for a molecule
* r_fms l_fms
FMS 4.64433 0
*** Energy grid over which to calculate
*** DOS functions
* emin emax eimag
LDOS -30 20 0.1
*** for EXAFS: RMAX 8.0 and uncomment
*** the EXAFS card
RPATH 0.1
*EXAFS 20
POTENTIALS
* ipot Z element l_scmt l_fms stoichiometry
0 21 Sc 2 2 0.001
1 21 Sc 2 2 2
2 17 Cl 2 2 6
3 8 O 1 1 12
4 1 H 1 1 24
ATOMS * this list contains 179 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Sc 0.00000 0
-1.32560 0.98199 1.31721 3 O3 2.11106 1
1.32560 -0.98199 -1.31721 3 O3 2.11106 2
-0.53043 -1.83856 0.89994 3 O2 2.11461 3
0.53043 1.83856 -0.89994 3 O2 2.11461 4
1.74779 0.17778 1.67712 2 Cl1 2.42881 5
-1.74779 -0.17778 -1.67712 2 Cl1 2.42881 6
-2.07699 1.39653 0.94031 4 H5 2.67364 7
2.07699 -1.39653 -0.94031 4 H5 2.67364 8
-1.29372 2.30672 0.60639 4 H2 2.71337 9
1.29372 -2.30672 -0.60639 4 H2 2.71337 10
0.08272 -2.36192 1.42941 4 H3 2.76202 11
-0.08272 2.36192 -1.42941 4 H3 2.76202 12
-1.53801 0.72534 2.19818 4 H6 2.77914 13
1.53801 -0.72534 -2.19818 4 H6 2.77914 14
1.32823 2.42579 2.08189 4 H1 3.46164 15
-1.32823 -2.42579 -2.08189 4 H1 3.46164 16
-1.38723 0.05269 3.81637 3 O1 4.06102 17
1.38723 -0.05269 -3.81637 3 O1 4.06102 18
1.38723 -3.25301 2.18623 3 O1 4.15765 19
-1.38723 3.25301 -2.18623 3 O1 4.15765 20
-1.32823 -0.87991 3.92071 4 H1 4.23207 21
1.32823 0.87991 -3.92071 4 H1 4.23207 22
1.38723 3.35839 2.18623 3 O1 4.24062 23
-1.38723 -3.35839 -2.18623 3 O1 4.24062 24
2.24937 -3.18114 1.78791 4 H4 4.28671 25
-2.24937 3.18114 -1.78791 4 H4 4.28671 26
2.24937 3.43026 1.78791 4 H4 4.47470 27
-2.24937 -3.43026 -1.78791 4 H4 4.47470 28
0.08272 4.24948 1.42941 4 H3 4.48421 29
-0.08272 -4.24948 -1.42941 4 H3 4.48421 30
-1.29372 -4.30468 0.60639 4 H2 4.53560 31
1.29372 4.30468 -0.60639 4 H2 4.53560 32
-4.35014 -1.39653 0.05214 4 H5 4.56910 33
4.35014 1.39653 -0.05214 4 H5 4.56910 34
-3.21356 3.30570 0.49622 2 Cl2 4.63690 35
-3.21356 -3.30570 0.49622 2 Cl2 4.63690 36
3.21356 3.30570 -0.49622 2 Cl2 4.63690 37
3.21356 -3.30570 -0.49622 2 Cl2 4.63690 38
-0.08272 0.94378 4.57319 4 H3 4.67029 39
0.08272 -0.94378 -4.57319 4 H3 4.67029 40
-2.24937 0.12456 4.21469 4 H4 4.77899 41
2.24937 -0.12456 -4.21469 4 H4 4.77899 42
1.53801 -2.58036 3.80442 4 H6 4.84741 43
-1.53801 2.58036 -3.80442 4 H6 4.84741 44
1.32823 -4.18561 2.08189 4 H1 4.85982 45
-1.32823 4.18561 -2.08189 4 H1 4.85982 46
-0.53043 4.77284 0.89994 3 O2 4.88582 47
0.53043 -4.77284 -0.89994 3 O2 4.88582 48
4.88912 0.72534 1.20574 4 H6 5.08757 49
-4.88912 -0.72534 -1.20574 4 H6 5.08757 50
5.10153 0.98199 0.32477 3 O3 5.20533 51
-5.10153 -0.98199 -0.32477 3 O3 5.20533 52
4.17776 0.12456 3.22225 4 H4 5.27751 53
-4.17776 -0.12456 -3.22225 4 H4 5.27751 54
0.53043 1.46714 5.10266 3 O2 5.33582 55
-0.53043 -1.46714 -5.10266 3 O2 5.33582 56
-4.67933 0.17778 2.66956 2 Cl1 5.39021 57
4.67933 -0.17778 -2.66956 2 Cl1 5.39021 58
1.32560 -2.32371 4.68539 3 O3 5.39534 59
-1.32560 2.32371 -4.68539 3 O3 5.39534 60
-1.74779 -3.12792 4.32548 2 Cl1 5.61680 61
1.74779 3.12792 -4.32548 2 Cl1 5.61680 62
1.29372 -0.99898 5.39621 4 H2 5.63833 63
-1.29372 0.99898 -5.39621 4 H2 5.63833 64
-5.13341 -2.30672 0.38606 4 H2 5.64109 65
5.13341 2.30672 -0.38606 4 H2 5.64109 66
-2.07699 -5.21487 0.94031 4 H5 5.69148 67
2.07699 5.21487 -0.94031 4 H5 5.69148 68
1.53801 4.03104 3.80442 4 H6 5.75225 69
-1.53801 -4.03104 -3.80442 4 H6 5.75225 70
5.03990 0.05269 2.82392 3 O1 5.77736 71
-5.03990 -0.05269 -2.82392 3 O1 5.77736 72
2.07699 -1.90917 5.06229 4 H5 5.79531 73
-2.07699 1.90917 -5.06229 4 H5 5.79531 74
-1.74779 3.48348 4.32548 2 Cl1 5.82230 75
1.74779 -3.48348 -4.32548 2 Cl1 5.82230 76
-1.32560 -5.62941 1.31721 3 O3 5.93148 77
1.32560 5.62941 -1.31721 3 O3 5.93148 78
-4.17776 -3.18114 2.78035 4 H4 5.94169 79
4.17776 3.18114 -2.78035 4 H4 5.94169 80
5.09890 -0.87991 2.92826 4 H1 5.94539 81
-5.09890 0.87991 -2.92826 4 H1 5.94539 82
-4.17776 3.43026 2.78035 4 H4 6.07871 83
4.17776 -3.43026 -2.78035 4 H4 6.07871 84
-5.89670 1.83856 0.09250 3 O2 6.17737 85
5.89670 -1.83856 -0.09250 3 O2 6.17737 86
3.21356 0.00000 5.50638 2 Cl2 6.37551 87
-3.21356 0.00000 -5.50638 2 Cl2 6.37551 88
-5.09890 2.42579 3.07434 4 H1 6.42921 89
5.09890 -2.42579 -3.07434 4 H1 6.42921 90
-1.53801 -5.88606 2.19818 4 H6 6.46863 91
1.53801 5.88606 -2.19818 4 H6 6.46863 92
1.32560 4.28769 4.68539 3 O3 6.48802 93
-1.32560 -4.28769 -4.68539 3 O3 6.48802 94
-6.42713 0.00000 0.99245 1 Sc 6.50330 95
6.42713 0.00000 -0.99245 1 Sc 6.50330 96
4.67933 -3.12792 3.33304 2 Cl1 6.54134 97
-4.67933 3.12792 -3.33304 2 Cl1 6.54134 98
0.00000 6.61140 0.00000 1 Sc 6.61140 99
0.00000 -6.61140 0.00000 1 Sc 6.61140 100
-5.13341 4.30468 0.38606 4 H2 6.71053 101
5.13341 -4.30468 -0.38606 4 H2 6.71053 102
4.67933 3.48348 3.33304 2 Cl1 6.71863 103
-4.67933 -3.48348 -3.33304 2 Cl1 6.71863 104
-5.03990 -3.25301 3.17868 3 O1 6.78871 105
5.03990 3.25301 -3.17868 3 O1 6.78871 106
-4.35014 5.21487 0.05214 4 H5 6.79127 107
4.35014 -5.21487 -0.05214 4 H5 6.79127 108
-1.29372 0.99898 6.60899 4 H2 6.80811 109
1.29372 -0.99898 -6.60899 4 H2 6.80811 110
-5.03990 3.35839 3.17868 3 O1 6.83983 111
5.03990 -3.35839 -3.17868 3 O1 6.83983 112
0.00000 3.30570 6.00260 1 Sc 6.85265 113
0.00000 -3.30570 6.00260 1 Sc 6.85265 114
0.00000 3.30570 -6.00260 1 Sc 6.85265 115
0.00000 -3.30570 -6.00260 1 Sc 6.85265 116
1.74779 -6.43362 1.67712 2 Cl1 6.87452 117
-1.74779 6.43362 -1.67712 2 Cl1 6.87452 118
6.50984 -2.36192 0.43697 4 H3 6.93885 119
-6.50984 2.36192 -0.43697 4 H3 6.93885 120
-1.32823 5.73149 3.92071 4 H1 7.07009 121
1.32823 -5.73149 -3.92071 4 H1 7.07009 122
-0.53043 -1.46714 6.90254 3 O2 7.07665 123
0.53043 1.46714 -6.90254 3 O2 7.07665 124
-6.34441 -2.36192 2.42186 4 H3 7.18997 125
6.34441 2.36192 -2.42186 4 H3 7.18997 126
1.74779 6.78918 1.67712 2 Cl1 7.20836 127
-1.74779 -6.78918 -1.67712 2 Cl1 7.20836 128
2.07699 4.70223 5.06229 4 H5 7.21468 129
-2.07699 -4.70223 -5.06229 4 H5 7.21468 130
-3.21356 0.00000 6.49882 2 Cl2 7.24994 131
3.21356 0.00000 -6.49882 2 Cl2 7.24994 132
0.53043 -5.14426 5.10266 3 O2 7.26512 133
-0.53043 5.14426 -5.10266 3 O2 7.26512 134
-5.09890 -4.18561 3.07434 4 H1 7.27802 135
5.09890 4.18561 -3.07434 4 H1 7.27802 136
-0.08272 -5.66762 4.57319 4 H3 7.28305 137
0.08272 5.66762 -4.57319 4 H3 7.28305 138
-4.88912 -2.58036 4.79686 4 H6 7.31926 139
4.88912 2.58036 -4.79686 4 H6 7.31926 140
6.34441 0.94378 3.58074 4 H3 7.34602 141
-6.34441 -0.94378 -3.58074 4 H3 7.34602 142
-6.95756 -1.83856 1.89239 3 O2 7.44104 143
6.95756 1.83856 -1.89239 3 O2 7.44104 144
0.08272 -0.94378 7.43201 4 H3 7.49215 145
-0.08272 0.94378 -7.43201 4 H3 7.49215 146
-2.07699 1.90917 6.94291 4 H5 7.49418 147
2.07699 -1.90917 -6.94291 4 H5 7.49418 148
-5.89670 -4.77284 0.09250 3 O2 7.58680 149
5.89670 4.77284 -0.09250 3 O2 7.58680 150
5.10153 -5.62941 0.32477 3 O3 7.60404 151
-5.10153 5.62941 -0.32477 3 O3 7.60404 152
4.35014 1.90917 5.95046 4 H5 7.61424 153
-4.35014 -1.90917 -5.95046 4 H5 7.61424 154
5.13341 0.99898 5.61654 4 H2 7.67433 155
-5.13341 -0.99898 -5.61654 4 H2 7.67433 156
-4.35014 -1.90917 6.05474 4 H5 7.69600 157
4.35014 1.90917 -6.05474 4 H5 7.69600 158
-1.38723 -6.55871 3.81637 3 O1 7.71400 159
1.38723 6.55871 -3.81637 3 O1 7.71400 160
4.88912 -5.88606 1.20574 4 H6 7.74616 161
-4.88912 5.88606 -1.20574 4 H6 7.74616 162
6.50984 4.24948 0.43697 4 H3 7.78634 163
-6.50984 -4.24948 -0.43697 4 H3 7.78634 164
-1.32560 2.32371 7.31981 3 O3 7.79336 165
1.32560 -2.32371 -7.31981 3 O3 7.79336 166
-1.38723 6.66409 3.81637 3 O1 7.80380 167
1.38723 -6.66409 -3.81637 3 O1 7.80380 168
-1.53801 7.33674 2.19818 4 H6 7.81186 169
1.53801 -7.33674 -2.19818 4 H6 7.81186 170
-1.32560 7.59339 1.31721 3 O3 7.81996 171
1.32560 -7.59339 -1.31721 3 O3 7.81996 172
1.29372 5.61242 5.39621 4 H2 7.89253 173
-1.29372 -5.61242 -5.39621 4 H2 7.89253 174
-4.88912 4.03104 4.79686 4 H6 7.94749 175
4.88912 -4.03104 -4.79686 4 H6 7.94749 176
-5.10153 -2.32371 5.67783 3 O3 7.97891 177
5.10153 2.32371 -5.67783 3 O3 7.97891 178
END
--
Bruce Ravel ----------------------------------- ravel@phys.washington..edu
Code 6134, Building 3, Room 222
Naval Research Laboratory phone: (1) 202 767 5947
Washington DC 20375, USA fax: (1) 202 767 1697
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b, X24c, U4b
National Synchrotron Light Source
Brookhaven National Laboratory, Upton, NY 11973
My homepage: http://feff.phys.washington.edu/~ravel
EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/