[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
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# 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
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