[Ifeffit] Artimis
Bruce Ravel
ravel at phys.washington.edu
Fri Oct 22 12:49:11 CDT 2004
On Friday 22 October 2004 12:30 pm, Chen, Yongsheng wrote:
> I installed the lastest version of Artemis, but met problems when trying to
> import FEFF calculations. The trap file and the feff input file are
> attached. The old version worked fine. I have a mac.
Yongsheng,
What is the history of the files you sent? The feff.inp file you
included in your email has a large number of non-printable chatracters
at the beginning of the file and all of the lines are terminated by
Macintosh end-of-line characters (that is, carriage return (ascii 13),
rather than line-feed (ascii 10)). Artemis currently makes no effort
to deal correctly with Mac EOL characters and Feff (as compiled on an
OSX, which is really a version of Unix under the hood) will not do so
either. Some quick tests suggested that is the case.
So, there seems to be two problems with the feff.inp file you sent me
1. The junk characters at the beginning of the file. Those will
certainly confuse feff.
2. The end-ol-line characters.
You can probably fix both by opening up the feff.inp file in any text
editor, stripping out the junk at the top of the file and explicitly
saving the file as a unix text file. I am sure that some of the Mac
users on the list can provide more details should you need it.
I am suspicious that you might have edited the feff.inp file with a
word processor (such as MS Word). That is a very poor idea because it
can be hgard to avoid the situation where the word processor inserts
additional, not-for-display information in the file that neither
Artemis nor Feff will know how to deal with. If you create your
feff.inp files outside of Artemis, you must be careful not to do so in
a way that inserts additional stuff into the file.
When I cleaned up the feff.inp file you sent, Artemis had no problem
with it.
I suppose that another possibility is that the file became
"contaminated" after you tried it in Artemis but before I received
your email. If that is the case, it is really important that you fix
that and try submitting your question again. It is possible that you
are seeing some deeper problem in Artemis, but that I am focussing on
the ways in which the file became contaminated. That's a problem
because I am therefore not addressing the real issue.
Attached is the cleaned up file, which works for me.
Regards,
B
--
Bruce Ravel ----------------------------------- ravel at phys.washington.edu
Code 6134, Building 3, Room 405
Naval Research Laboratory phone: (1) 202 767 2268
Washington DC 20375, USA fax: (1) 202 767 4642
NRL Synchrotron Radiation Consortium (NRL-SRC)
Beamlines X11a, X11b, X23b
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/
-------------- next part --------------
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu = 1879.75 cm^-1, delta_mu = 401.65 cm^-1
* specific gravity = 5.398
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* Normalization correction: 0.00067 ang^2
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
HOLE 1 1.0 * Mn K edge (6539.0 eV), second number is S0^2
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1 1 1
PRINT 0 0 0 1 0 3
RMAX 7.0
*CRITERIA curved plane
CRITERIA 4 10
*DEBYE temp debye-temp
NLEG 4
POTENTIALS
* ipot Z element
0 19 K
1 19 K
2 17 Cl
3 8 O
ATOMS * this list contains 91 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 K 0.00000
-2.31580 1.66467 -0.23648 3 O_1 2.86181
-2.31580 -1.66467 -0.23648 3 O_1 2.86181
0.06738 0.00000 -2.86896 3 O_2 2.86975
2.16685 0.00000 1.89112 3 O_3 2.87603
2.11720 1.66467 -1.03152 3 O_4 2.88404
2.11720 -1.66467 -1.03152 3 O_4 2.88404
-0.89192 1.16833 2.59548 3 O_5 2.98279
-0.89192 -1.16833 2.59548 3 O_5 2.98279
1.15790 2.83300 0.75804 3 O_6 3.15297
1.15790 -2.83300 0.75804 3 O_6 3.15297
-0.94157 2.83300 -1.73588 3 O_7 3.45336
-0.94157 -2.83300 -1.73588 3 O_7 3.45336
-1.00186 0.00000 3.43187 2 Cl_1 3.57511
2.22714 2.83300 -0.19513 2 Cl_2 3.60889
2.22714 -2.83300 -0.19513 2 Cl_2 3.60889
-2.20586 2.83300 -1.07287 2 Cl_3 3.74737
-2.20586 -2.83300 -1.07287 2 Cl_3 3.74737
-2.26615 0.00000 -3.15912 3 O_8 3.88786
-1.00186 0.00000 -3.82213 2 Cl_4 3.95126
3.43114 0.00000 2.55413 2 Cl_5 4.27742
0.06738 0.00000 4.38504 3 O_9 4.38556
3.49143 2.83300 0.46788 3 O_10 4.52050
3.49143 -2.83300 0.46788 3 O_10 4.52050
4.43300 0.00000 -1.26800 1 K_1 4.61078
-4.43300 0.00000 -1.26800 1 K_1 4.61078
-2.31580 4.00133 -0.23648 3 O_11 4.62920
-2.31580 -4.00133 -0.23648 3 O_11 4.62920
2.11720 4.00133 -1.03152 3 O_12 4.64297
2.11720 -4.00133 -1.03152 3 O_12 4.64297
-4.36562 0.00000 1.60096 3 O_13 4.64991
-2.26615 0.00000 4.09488 3 O_14 4.68012
1.22528 2.83300 3.62700 1 K_2 4.76260
1.22528 -2.83300 3.62700 1 K_2 4.76260
1.22528 2.83300 -3.62700 1 K_2 4.76260
1.22528 -2.83300 -3.62700 1 K_2 4.76260
4.50038 0.00000 1.60096 3 O_15 4.77666
-3.27510 2.83300 -2.02604 3 O_16 4.78090
-3.27510 -2.83300 -2.02604 3 O_16 4.78090
-0.89192 1.16833 -4.65852 3 O_17 4.88491
-0.89192 -1.16833 -4.65852 3 O_17 4.88491
-3.20772 2.83300 2.35900 1 K_3 4.88674
-3.20772 -2.83300 2.35900 1 K_3 4.88674
3.54108 1.16833 3.39052 3 O_18 5.03983
3.54108 -1.16833 3.39052 3 O_18 5.03983
-0.89192 4.49767 2.59548 3 O_19 5.26888
-0.89192 -4.49767 2.59548 3 O_19 5.26888
3.54108 1.16833 -3.86348 3 O_20 5.36942
3.54108 -1.16833 -3.86348 3 O_20 5.36942
0.00000 5.66600 0.00000 1 K_4 5.66600
0.00000 -5.66600 0.00000 1 K_4 5.66600
2.16685 0.00000 -5.36288 3 O_21 5.78409
3.43114 0.00000 -4.69987 2 Cl_6 5.81906
-5.43486 0.00000 2.55413 2 Cl_7 6.00510
-5.37457 2.83300 0.46788 3 O_22 6.09350
-5.37457 -2.83300 0.46788 3 O_22 6.09350
-0.94157 2.83300 5.51812 3 O_23 6.27392
-0.94157 -2.83300 5.51812 3 O_23 6.27392
0.06738 5.66600 -2.86896 3 O_24 6.35130
0.06738 -5.66600 -2.86896 3 O_24 6.35130
2.16685 5.66600 1.89112 3 O_25 6.35414
2.16685 -5.66600 1.89112 3 O_25 6.35414
-5.32492 1.16833 3.39052 3 O_26 6.41992
-5.32492 -1.16833 3.39052 3 O_26 6.41992
-3.20772 2.83300 -4.89500 1 K_5 6.50203
-3.20772 -2.83300 -4.89500 1 K_5 6.50203
-0.89192 4.49767 -4.65852 3 O_27 6.53654
-0.89192 -4.49767 -4.65852 3 O_27 6.53654
5.59090 2.83300 -2.02604 3 O_28 6.58702
5.59090 -2.83300 -2.02604 3 O_28 6.58702
3.54108 4.49767 3.39052 3 O_29 6.65311
3.54108 -4.49767 3.39052 3 O_29 6.65311
-5.32492 1.16833 -3.86348 3 O_30 6.68178
-5.32492 -1.16833 -3.86348 3 O_30 6.68178
-1.00186 5.66600 3.43187 2 Cl_8 6.69963
-1.00186 -5.66600 3.43187 2 Cl_8 6.69963
5.65828 2.83300 2.35900 1 K_6 6.75329
5.65828 -2.83300 2.35900 1 K_6 6.75329
6.55020 1.66467 -0.23648 3 O_31 6.76256
6.55020 -1.66467 -0.23648 3 O_31 6.76256
2.11720 1.66467 6.22248 3 O_32 6.78033
2.11720 -1.66467 6.22248 3 O_32 6.78033
-3.27510 2.83300 5.22796 3 O_33 6.78850
-3.27510 -2.83300 5.22796 3 O_33 6.78850
-2.26615 5.66600 -3.15912 3 O_34 6.87161
-2.26615 -5.66600 -3.15912 3 O_34 6.87161
3.54108 4.49767 -3.86348 3 O_35 6.90614
3.54108 -4.49767 -3.86348 3 O_35 6.90614
-1.00186 5.66600 -3.82213 2 Cl_9 6.90767
-1.00186 -5.66600 -3.82213 2 Cl_9 6.90767
-6.69915 0.00000 1.89112 3 O_36 6.96096
END
*%# Input-mode Time-stamp: <2004/10/22 13:34:45 bruce>
*!!&& Local Variables:
*!!&& input-program-name: "feff"
*!!&& End:
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