[Ifeffit] Ifeffit Digest, Vol 136, Issue 27
madhusmita sahoo
krushna.chem at gmail.com
Sat Jun 28 06:53:42 CDT 2014
On 27 June 2014 22:30, <ifeffit-request at millenia.cars.aps.anl.gov> wrote:
> pre-release for Demeter 0.9.20 (Bruce Ravel)
I have tried the 64 bit version of Demeter 0.9.20. Initially when i
entered all the details for anatase, it gave the required paths. But when i
pressed first hit button it showed perl has stopped working. so i cancelled
and it got closed. after that when i am trying to run atoms I am not
getting the required paths. rather I am facing the same old problem of
having 6 oxygen atoms in the first co-ordination instead of 4 and 2 oxygen
atoms at different R( i.e 1.9339 and 1.9796). Attaching the input file and
the generated paths.
Regards
Madhusmita Sahoo,
SO/C,TFCS/SND/MSG(22171)
Indira Gandhi Centre for Atomic Research,
Kalpakkam, Tamilnadu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20140628/0420a9a9/attachment.html>
-------------- next part --------------
# This paths.dat file was written by Demeter 0.9.20
# Distance fuzz = 0.030 A
# The central atom is denoted by this token: @
# Cluster size = 5.00 A, containing 78 atoms
# 60 paths were found within 5.000 A
# Forward scattering cutoff 20.00
# Angle fuzz = 3.00 degrees
# Suppressing eta: yes
# Ranking criterion = feff -- feff's curved wave amplitude ratio
# Post criterion = 3.00
# ----------------------------------------------------------------------
# Abs Z=22 Rmt= 1.067 Rnm= 1.355
# Pot 1 Z=22 Rmt= 1.071 Rnm= 1.365
# Pot 2 Z= 8 Rmt= 0.876 Rnm= 1.115
# Gam_ch=9.067E-01
# Mu=-5.618E+00 kf=2.218E+00 Vint=-2.436E+01 Rs_int= 1.635
# ----------------------------------------------------------------------
# degen Reff scattering path I Rank legs type
0001 6.000 1.947 --- @ O1.1 @ 2 100.00 2 single scattering
0002 4.000 3.040 --- @ Ti1.1 @ 2 29.65 2 single scattering
0003 8.000 3.175 --- @ O1.1 O1.2 @ 1 7.88 3 other double scattering
0004 8.000 3.337 --- @ O1.1 O1.1 @ 0 5.21 3 other double scattering
0005 8.000 3.471 --- @ O1.1 O1.2 @ 0 4.91 3 other double scattering
0006 16.000 3.471 --- @ O1.1 Ti1.1 @ 2 15.18 3 other double scattering
0007 4.000 3.785 --- @ Ti1.2 @ 2 17.56 2 single scattering
0008 4.000 3.830 --- @ O1.1 O1.1 @ 1 9.84 3 obtuse triangle
0009 8.000 3.830 --- @ O1.1 Ti1.2 @ 2 30.83 3 obtuse triangle
0010 8.000 3.867 --- @ O1.3 @ 2 26.48 2 single scattering
0011 4.000 3.874 --- @ O1.1 O1.1 @ 1 7.12 4 rattle
0012 4.000 3.874 --- @ O1.1 O1.1 @ 1 13.28 4 hinge
0013 4.000 3.874 --- @ O1.1 Ti1.2 O1.1 @ 2 16.21 4 dog-leg
0014 8.000 3.874 --- @ O1.1 O1.1 @ 0 1.35 4 hinge
0015 8.000 3.903 --- @ O1.1 O1.2 @ 0 4.00 4 hinge
0016 8.000 3.903 --- @ O1.1 Ti1.1 O1.2 @ 0 2.31 4 other triple scattering
0017 8.000 3.903 --- @ O1.1 O1.2 @ 0 3.61 4 hinge
0018 8.000 3.903 --- @ O1.1 Ti1.1 O1.1 @ 0 4.24 4 dog-leg
0019 2.000 3.931 --- @ O1.2 O1.2 @ 0 5.28 3 non-forward linear
0020 2.000 3.931 --- @ O1.2 O1.2 @ 1 9.37 4 forward through absorber
0021 2.000 3.931 --- @ O1.2 O1.2 @ 0 3.32 4 rattle
0022 16.000 4.258 --- @ O1.4 @ 2 41.48 2 single scattering
0023 16.000 4.317 --- @ O1.2 O1.3 @ 1 9.02 3 other double scattering
0024 8.000 4.325 --- @ O1.1 O1.5 @ 2 17.71 3 obtuse triangle
0025 8.000 4.399 --- @ O1.1 O1.2 O1.1 @ 0 4.76 4 dog-leg
0026 4.000 4.385 --- @ O1.1 O1.2 O1.1 @ 0 1.25 4 other triple scattering
0027 4.000 4.385 --- @ O1.1 O1.5 O1.1 @ 1 8.54 4 dog-leg
0028 16.000 4.422 --- @ O1.1 Ti1.1 @ 0 3.53 3 other double scattering
0029 16.000 4.422 --- @ O1.1 O1.3 @ 1 7.13 3 other double scattering
0030 16.000 4.422 --- @ Ti1.1 O1.3 @ 2 15.35 3 other double scattering
0031 16.000 4.495 --- @ O1.1 O1.4 @ 1 14.78 3 obtuse triangle
0032 8.000 4.621 --- @ O1.1 Ti1.1 @ 0 2.63 3 obtuse triangle
0033 8.000 4.621 --- @ O1.1 O1.5 @ 0 4.74 3 obtuse triangle
0034 8.000 4.621 --- @ Ti1.1 O1.5 @ 1 7.64 3 obtuse triangle
0035 8.000 4.681 --- @ O1.1 O1.2 Ti1.1 @ 0 2.13 4 other triple scattering
0036 8.000 4.681 --- @ O1.1 O1.5 Ti1.1 @ 0 6.54 4 obtuse triangle
0037 8.000 4.709 --- @ O1.2 O1.1 O1.2 @ 0 2.19 4 other triple scattering
0038 8.000 4.738 --- @ O1.1 O1.1 O1.1 @ 0 4.62 4 dog-leg
0039 8.000 4.738 --- @ O1.1 O1.4 O1.1 @ 0 4.74 4 dog-leg
0040 4.000 4.738 --- @ O1.6 @ 1 7.87 2 single scattering
0041 16.000 4.763 --- @ O1.1 O1.3 @ 0 4.41 3 other double scattering
0042 8.000 4.766 --- @ O1.2 O1.3 O1.2 @ 0 1.54 4 dog-leg
0043 8.000 4.854 --- @ Ti1.3 @ 2 18.74 2 single scattering
0044 8.000 4.872 --- @ O1.2 Ti1.1 @ 0 5.74 3 obtuse triangle
0045 8.000 4.872 --- @ O1.2 O1.6 @ 1 8.97 3 obtuse triangle
0046 8.000 4.872 --- @ Ti1.1 O1.6 @ 1 11.33 3 obtuse triangle
0047 4.000 4.932 --- @ Ti1.1 Ti1.1 @ 0 0.41 3 other double scattering
0048 8.000 4.932 --- @ Ti1.1 Ti1.2 @ 0 1.63 3 other double scattering
0049 8.000 4.977 --- @ O1.1 Ti1.1 @ 0 1.75 4 hinge
0050 4.000 4.977 --- @ O1.1 O1.2 O1.1 @ 0 2.18 4 dog-leg
0051 4.000 4.977 --- @ Ti1.1 O1.2 Ti1.1 @ 0 0.81 4 dog-leg
0052 8.000 4.977 --- @ O1.1 Ti1.1 @ 0 1.58 4 hinge
0053 4.000 4.977 --- @ O1.1 O1.5 O1.1 @ 0 1.16 4 dog-leg
0054 4.000 4.977 --- @ Ti1.1 O1.5 Ti1.1 @ 0 1.96 4 dog-leg
0055 16.000 4.977 --- @ O1.1 Ti1.1 @ 0 2.26 4 hinge
0056 8.000 4.977 --- @ O1.1 O1.3 O1.1 @ 0 0.93 4 dog-leg
0057 8.000 4.977 --- @ Ti1.1 O1.3 Ti1.1 @ 0 4.13 4 dog-leg
0058 16.000 4.987 --- @ O1.1 Ti1.2 @ 0 2.13 3 other double scattering
0059 16.000 4.987 --- @ O1.1 O1.4 @ 0 4.21 3 other double scattering
0060 16.000 4.987 --- @ Ti1.2 O1.4 @ 1 8.42 3 other double scattering
-------------- next part --------------
A non-text attachment was scrubbed...
Name: atoms.inp
Type: application/octet-stream
Size: 497 bytes
Desc: not available
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20140628/0420a9a9/attachment.obj>
More information about the Ifeffit
mailing list