[Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt based cluster

Joshua Kas joshua.j.kas at gmail.com
Sun Aug 30 15:18:51 CDT 2015


Hi Ganesh,
It is common to see the
WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
warning from feff when you have H atoms since the bonds tend to be very
short. However, these are not the ones that are causing the problem. These
warning can be ignored if the structure is reasonable. If the structure at
the bottom of this email is the input structure that you used, then there
is indeed an oxygen atom that is less than 0.1 angstrom from a carbon atom,
which is of course unphysical. That is probably what is causing the
problem, however, there are some other things that could be causing
problems as well. In particular, there are what I like to call "floating
atoms" in your file, i.e., single atoms or several atoms that are
disconnected from the rest of the cluster. I am sending a new input file
below that has fixed this problem. I  deleted the O atom that was too close
to the C atom, and deleted all of the structure that wasn't connected to
the central atom by a string of bonds. You might worry about weather the C
or O atom is the one that should have been deleted in the structure, but
you can always test using both possibilities. I doubt that it will make
much difference since C and O look pretty similar, and the O atom is pretty
far from the Co. Also, the H atoms look a bit messed up, but I don't think
that will make much of a difference either. You can check by taking the H
atoms out and running and see if the results change much.
Cheers,
Josh Kas

*  Al K edge energy = 1559.0 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    0       0
CORRECTIONS    0       1

*                         *** 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         0

*                         *** scattering rather than a path expansion
*         kmax   [ delta_k  delta_e ]
XANES     8.0

*                         *** Radius of cluster for Full Multiple
*                         *** Scattering calculation
*                         *** l_fms = 0 for a solid, 1 for a molecule
*         r_fms     l_fms
FMS     6       0
*                         *** Energy grid over which to calculate
*                         *** DOS functions
*         emin  emax   eimag
*LDOS      -30   20     0.1

FOLP 3 0.8

POTENTIALS
  0     27      Co      -1      -1
  1     6       C       -1      -1
  2     15      P       -1      -1
  3     1       H       -1      -1
  4     7       N       -1      -1
  5     8       O       -1      -1

ATOMS
        0.000000        0.000000        0.000000        0       Co
 0.000000        1
        -0.877000       -1.130000       1.209000        4       N
1.872888        2
        0.706000        0.763000        1.563000        4       N
1.877119        3
        -0.886000       -0.853000       -1.472000       4       N
1.918173        4
        1.117000        1.157000        -1.052000       4       N
1.921729        5
        1.456000        -1.334000       -0.126000       1       C
1.978729        6
        -1.601000       1.453000        -0.068000       4       N
2.163107        7
        1.122000        -2.209000       0.163000        3       H
2.482969        8
        1.765000        -1.394000       -1.054000       3       H
2.483823        9
        2.201000        -1.061000       0.448000        3       H
2.484115        10
        -0.328000       -1.105000       2.581000        1       C
2.826689        11
        1.045000        1.233000        -2.389000       1       C
2.884378        12
        0.051000        0.367000        2.864000        1       C
2.887869        13
        1.756000        1.481000        1.751000        1       C
2.888408        14
        -0.659000       -0.537000       -2.771000       1       C
2.898464        15
        -1.715000       -2.120000       1.053000        1       C
2.923086        16
        -1.810000       -1.877000       -1.395000       1       C
2.957238        17
        2.263000        1.829000        -0.603000       1       C
2.971535        18
        -2.864000       1.125000        -0.216000       1       C
3.084603        19
        0.509000        -1.655000       2.598000        3       H
3.122132        20
        -3.165000       0.225000        -0.264000       3       H
3.183951        21
        -1.881000       -2.521000       -0.717000       3       H
3.226095        22
        0.212000        0.468000        -3.185000       1       C
3.226173        23
        0.260000        -3.225000       -0.293000       3       H
3.248703        24
        -1.605000       2.854000        0.000000        1       C
3.274346        25
        -1.931000       0.869000        2.513000        3       H
3.286197        26
        2.614000        1.957000        0.706000        1       C
3.340850        27
        -2.232000       -2.499000       -0.241000       1       C
3.359301        28
        -2.287000       -2.542000       0.830000        3       H
3.518669        29
        -1.207000       1.214000        3.075000        1       C
3.519413        30
        -1.019000       2.145000        2.831000        3       H
3.695125        31
        0.186000        -3.470000       1.287000        3       H
3.705653        32
        -2.458000       -2.943000       -0.050000       1       C
3.834777        33
        0.288000        -3.903000       0.413000        1       C
3.935343        34
        -1.387000       -1.820000       3.396000        1       C
4.094995        35
        2.553000        -0.694000       3.132000        3       H
4.099862        36
        1.198000        0.646000        3.906000        1       C
4.136346        37
        0.236000        0.648000        -4.119000       3       H
4.176333        38
        1.974000        1.827000        3.218000        1       C
4.194059        39
        1.979000        2.281000        -2.920000       1       C
4.200691        40
        -1.954000       -2.872000       2.399000        1       C
4.221576        41
        -1.356000       -1.474000       -3.722000       1       C
4.226665        42
        3.077000        2.276000        -1.823000       1       C
4.239273        43
        -2.379000       -2.161000       -2.783000       1       C
4.251429        44
        -3.699000       2.187000        -0.292000       4       N
4.307068        45
        -2.114000       -1.164000       3.595000        3       H
4.329886        46
        4.151130        0.213470        -1.476130       3       H
4.410942        47
        -3.398000       -2.805000       -0.293000       3       H
4.415912        48
        -2.914000       3.318000        -0.141000       1       C
4.418190        49
        -1.477000       1.171000        4.015000        3       H
4.435425        50
        0.084000        -2.932000       -3.384000       3       H
4.478296        51
        -0.139000       -3.903000       2.219000        3       H
4.491847        52
        1.145000        -4.375000       0.380000        3       H
4.538287        53
        2.138000        -0.543000       4.017000        1       C
4.582814        54
        1.599000        -1.345000       4.232000        3       H
4.719709        56
        4.110000        1.128000        -2.086000       1       C
4.745090        57
        2.947000        1.705000        3.417000        3       H
4.823663        58
        -3.841000       -0.653000       -2.863000       3       H
4.834921        59
        3.949000        2.548000        1.146000        1       C
4.837377        60
        -3.203000       -3.637000       -0.340000       1       C
4.858248        61
        -0.314000       -2.507000       -4.171000       1       C
4.876565        62
        2.363000        1.996000        -3.799000       3       H
4.898998        63
        -1.074000       -4.151000       2.377000        1       C
4.902490        64
       -2.168000       -4.410000       0.005000        1       C
4.914097        65
        -2.368000       -3.147000       -2.947000       3       H
4.918927        66
        1.290000        3.658000        -3.054000       1       C
4.936799        67
        -0.837000       -4.889000       0.206000        1       C
4.964406        68
        0.666000        3.369000        3.643000        3       H
5.006512        69
        1.635000        3.289000        3.463000        1       C
5.048080        70
        -3.849000       -1.643000       -2.849000       1       C
5.062712        71
        -4.475000       -1.815000       1.737000        3       H
5.131961        72
        0.388000        -2.058000       -4.689000       3       H
5.135429        73
        -4.326000       -1.930000       -2.031000       3       H
5.154041        74
        -1.382000       -4.745000       1.662000        3       H
5.214134        75
        -4.736000       1.135000        1.925000        5       O
5.236750        76
        -2.871000       -4.398000       0.183000        3       H
5.255334        77
        -3.300000       -3.904000       -1.277000       3       H
5.268961        78
        -4.074000       -3.355000       0.011000        3       H
5.277653        79
        -1.914000       -0.761000       -4.955000       1       C
5.366055        80
        0.046000        3.646000        -3.941000       1       C
5.369070        81
        -1.698000       -3.672000       -3.533000       3       H
5.371115        82
        -2.633000       -0.152000       -4.682000       3       H
5.373725        83
        -0.880000       -2.379000       4.741000        1       C
5.376906        84
        -3.372000       -3.278000       2.760000        1       C
5.452822        85
        0.671000        1.054000        5.308000        1       C
5.453074        86
        -0.293000       -1.712000       5.177000        3       H
5.460597        87
        -4.181000       -1.407000       3.261000        3       H
5.485848        88
        -1.200000       -0.248000       -5.388000       3       H
5.525581        89
        3.795000        3.637000        -1.723000       1       C
5.531593        90
        0.151000        1.882000        5.232000        3       H
5.562243        91
        -5.154000       2.141000        -0.214000       1       C
5.585105        92
        -0.348000       -3.198000       4.579000        3       H
5.596030        93
        -4.430000       -2.157000       2.662000        1       C
5.600339        94
        0.099000        0.341000        5.663000        3       H
5.674121        95
        -0.746000       -3.186000       -4.728000       3       H
5.749878        96
       -1.148000       -4.612000       3.238000        3       H
5.750921        97
        -5.597000       1.049000        -0.967000       5       O
5.775976        98
        -4.998000       1.024000        2.714000        3       H
5.778787        99
        -1.369000       -4.479000       -3.414000       4       N
5.795774        100
        -3.647000       -4.018000       2.164000        3       H
5.841903        101
        4.578000        3.552000        -1.141000       3       H
5.905647        102
        -1.672000       -4.987000       -2.760000       3       H
5.939979        103
        3.263000        -0.429000       5.058000        1       C
6.034449        104
        -5.655000       1.939000        1.236000        1       C
6.104625        105
        5.047000        1.380000        -3.248000       1       C
6.158418        106
        -6.144000       -0.550000       0.157000        3       H
6.170566        107
        -3.372000       -3.628000       3.685000        3       H
6.173491        108
        1.428000        1.198000        5.912000        3       H
6.198882        109
        -3.234000       -5.327000       -0.151000       1       C
6.233658        110
        -0.566000       -6.250000       0.206000        1       C
6.278956        111
        -5.537000       2.986000        -0.588000       3       H
6.318252        112
        -0.435000       -4.923000       -4.197000       1       C
6.483823        113
        -4.129000       -5.031000       -0.254000       3       H
6.513380        114
        4.649000        1.240000        -4.419000       5       O
6.532868        115
        -4.629000       -2.157000       -4.093000       1       C
6.544688        116
        -6.579000       0.277000        -0.201000       1       C
6.587896        117
        3.946000        0.575000        5.254000        5       O
6.595912        118
        -2.062000       -2.707000       5.670000        1       C
6.612760        119
        -0.029000       -4.281000       -5.051000       5       O
6.621209        120
        -2.897000       -4.497000       3.921000        5       O
6.632485        121
        -5.819000       2.808000        1.704000        3       H
6.682009        122
        -4.241000       -1.749000       -4.909000       3       H
6.718881        123
        2.890000        -2.118000       5.767000        3       H
6.789427        124
        -2.956000       -1.850000       5.836000        5       O
6.798480        125
        3.365000        -1.387000       5.883000        4       N
6.917852        126
        -5.795000       -2.719000       3.077000        1       C
7.102318        127
        6.519000        1.843000        -2.135000       3       H
7.102974        128
       -6.958000       1.182000        0.953000        1       C
7.121734        129
        -5.572000       -1.864000       -4.025000       3       H
7.121959        130
        6.265000        1.753000        -2.972000       4       N
7.152344        131
        -4.584000       -3.642000       -4.220000       1       C
7.217037        132
        -6.768000       -0.507000       -2.663000       3       H
7.290709        133
        -4.900000       -4.410000       -3.269000       5       O
7.358292        134
        -6.097000       -1.290000       4.274000        3       H
7.556758        135
        -2.049000       -3.867000       6.278000        4       N
7.652802        136
        -7.386000       0.433000        2.084000        5       O
7.686582        137
        -1.394000       -4.435000       6.126000        3       H
7.690275        138
        -7.333000       -0.912000       -2.191000       5       O
7.707471        139
        -6.196000       -3.784000       2.591000        5       O
7.708590        140
        3.913000        -1.320000       6.566000        3       H
7.756695        141
        -7.697000       -0.106000       -1.106000       1       C
7.776778        142
        -6.460000       -2.026000       3.953000        4       N
7.839801        143
        -7.673000       1.820000        0.672000        3       H
7.914475        144
        6.835000        1.912000        -3.624000       3       H
7.969087        145
        -4.202000       -4.117000       -5.391000       4       N
7.979309        146
        -3.986000       -3.564000       -6.042000       3       H
8.068213        147
        -8.116000       0.720000        -1.452000       3       H
8.276241        148
        -6.953000       -4.513000       1.270000        5       O
8.385957        149
        -2.691000       -4.077000       6.838000        3       H
8.403669        150
        -8.380000       -0.585000       -0.571000       3       H
8.419778        151
        -4.162000       -4.987000       -5.524000       3       H
8.526839        152
        -8.821000       0.724000        2.726000        2       P
9.260955        153
        -7.794000       -2.418000       4.430000        1       C
9.285368        154
        -8.760000       -1.946000       2.636000        3       H
9.352701        155
        -7.884000       -3.402000       4.375000        3       H
9.636996        156
        -8.812000       -0.362000       3.897000        5       O
9.642043        157
        -8.891000       -1.772000       3.614000        1       C
9.759655        158
        -7.894000       -2.154000       5.378000        3       H
9.791723        159
        -8.993000       2.042000        3.320000        5       O
9.801337        160
       -9.840000       0.431000        1.688000        5       O
9.993033        161
        -10.251000      -2.267000       4.070000        1       C
11.259982       162
        -10.331000      -3.225000       3.886000        3       H
11.499182       163
        -10.955000      -1.781000       3.591000        3       H
11.665302       164
        -10.348000      -2.113000       5.035000        3       H
11.700303       165
END

On Fri, Aug 28, 2015 at 2:03 PM, <ifeffit-request at millenia.cars.aps.anl.gov>
wrote:

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> Today's Topics:
>
>    1. Re: Error in Running XANES on FEFF8.4 for Cobalt based
>       cluster (Ganesh Subramanian)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 28 Aug 2015 14:03:16 -0700
> From: Ganesh Subramanian <gunkanna at gmail.com>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt
>         based   cluster
> Message-ID:
>         <CAAb9e-c_jTi=+KbQi6gPzYVNnSoikXAF=
> eYHtKkfSHWE+_y-kw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Bruce,
>
> Thanks for the response and sorry for the delay in getting back to you.
>
> I retried the FEFF simulation using structural information from another
> article (Randaccio, Lucio, et al. *Inorganic chemistry* 39.15 (2000):
> 3403-3413). The structural data from this article seems to be widely used
> by many others in simulating for optical absorption. But here with FEFF, I
> still run into the same issue of "ATOMS VERY CLOSE TOGETHER" and a couple
> of other issues. With two different articles suggesting smaller bond
> distances for a few of their atoms, it seems like the distances are what
> they are.
>
> I have attached the log files and input file for this trial run.
>
> Is there any way to circumvent this error without altering the structure ?
>
> Thanks,
>
> Ganesh
>
>
> > From: Bruce Ravel <bravel at bnl.gov>
> > To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> > Subject: Re: [Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt
> >         based cluster
> > Message-ID: <55BA3978.4080801 at bnl.gov>
> > Content-Type: text/plain; charset=windows-1252; format=flowed
> >
> > On 07/29/2015 06:01 PM, Ganesh Subramanian wrote:
> > > 1. *Using the FOLP card*: The actual cluster size is about 180 atoms
> > > extending upto 18 A in radial distance from the central cobalt atom.
> But
> > > there are quite a few instances of Hydrogen atoms that are too close. I
> > > tried the FOLP with the recommendation for Hydrogen of 0.8, I seem to
> > > get a syntax type error, that i cant figure out. I checked the crystal
> > > structure and the smallest hydrogen bond distance is 0.89 A. (I have
> > > attached the corresponding input and log file with suffix 'full
> cluster')
> >
> > In Feff the "TWO ATOMS VERY CLOSE TOGETHER" message gets shouted at you
> > when you have atoms that are separated by 1.75 Angstroms or less.  That
> > message has nothing to do with the FOLP setting.
> >
> > > 2. *SCF for small cluster*: Since the problem with the hydrogen
> > > distances persisted, I decided to run the calculation for a smaller
> > > cluster (about 50 atoms). I used the conditions as prescribed for small
> > > clusters - SCF 5.0 1, FMS 5.0 1, RPATH -1. Those hydrogens that were
> too
> > > close (within this smaller cluster, there were about 3 of them, and
> none
> > > in the first or second shell of co-ordination) were removed manually.
> > > Now, I did not have the error on distances, did not require the FOLP
> > > card to be manually altered, but the log1 file seems to suggest that
> the
> > > SCF is not calculated. I cant figure why that is the case. (I have
> > > attached the corresponding input and log file with suffix 'small
> > cluster')
> >
> > When I ran feff 8.40, I got same the contents of the log1.dat file, but
> > with these additional lines:
> >
> >                  Core-valence separation
> >    WARNING: fatal error in subroutine corval. Try
> >      to reduce ca1 in SCF card. If does not help,
> >    SEND bug report to AUTHORS
> >    CORVAL-1
> >
> > I don't quite know what that means, but it gives some hints.  The source
> > code corval.f tells us that is "Finds the core-valence separation for
> > the cluster of atoms."  I simply am not knowledgeable enough about the
> > details of Feff to know why your cluster triggered this warning.
> >
> > B
> >
> >
> >
> > --
> >   Bruce Ravel  ------------------------------------ bravel at bnl.gov
> >
> >   National Institute of Standards and Technology
> >   Synchrotron Science Group at NSLS-II
> >   Building 535A
> >   Upton NY, 11973
> >
> >   Homepage:    http://bruceravel.github.io/home/
> >   Software:    https://github.com/bruceravel
> >   Demeter:     http://bruceravel.github.io/demeter/
> >
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Thu, 30 Jul 2015 10:51:30 -0400
> > From: Bruce Ravel <bravel at bnl.gov>
> > To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> > Subject: Re: [Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt
> >         based cluster
> > Message-ID: <55BA39F2.4090609 at bnl.gov>
> > Content-Type: text/plain; charset=windows-1252; format=flowed
> >
> > On 07/30/2015 10:49 AM, Bruce Ravel wrote:
> > >> 1. *Using the FOLP card*: The actual cluster size is about 180 atoms
> > >> extending upto 18 A in radial distance from the central cobalt atom.
> But
> > >> there are quite a few instances of Hydrogen atoms that are too close.
> I
> > >> tried the FOLP with the recommendation for Hydrogen of 0.8, I seem to
> > >> get a syntax type error, that i cant figure out. I checked the crystal
> > >> structure and the smallest hydrogen bond distance is 0.89 A. (I have
> > >> attached the corresponding input and log file with suffix 'full
> > cluster')
> > >
> > > In Feff the "TWO ATOMS VERY CLOSE TOGETHER" message gets shouted at you
> > > when you have atoms that are separated by 1.75 Angstroms or less.  That
> > > message has nothing to do with the FOLP setting.
> >
> > Oops!  That message is triggered for atoms separated by 1.75 bohr, which
> > is about 0.92 Angstrom.
> >
> > B
> >
> >
> > --
> >   Bruce Ravel  ------------------------------------ bravel at bnl.gov
> >
> >   National Institute of Standards and Technology
> >   Synchrotron Science Group at NSLS-II
> >   Building 535A
> >   Upton NY, 11973
> >
> >   Homepage:    http://bruceravel.github.io/home/
> >   Software:    https://github.com/bruceravel
> >   Demeter:     http://bruceravel.github.io/demeter/
> >
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Thu, 30 Jul 2015 15:58:12 +0000
> > From: "Fowler, Joseph W." <joe.fowler at nist.gov>
> > To: "ifeffit at millenia.cars.aps.anl.gov"
> >         <ifeffit at millenia.cars.aps.anl.gov>
> > Subject: Re: [Ifeffit] HELP: failed to install gcc49 on mac (v10.6.8)
> > Message-ID: <D1759C33-50D0-46D4-84D0-4D649CA779A8 at nist.gov>
> > Content-Type: text/plain; charset="windows-1252"
> >
> > Dear Ie-Rang,
> >
> > I?m the demeter maintainer on MacPorts, but I admit I am anything but a
> > MacPorts guru.
> >
> > I notice that the error you showed is a failure to install gcc49. I don?t
> > know if that new GCC is compatible with your old version of OS X, but
> > that?s an issue that?s beyond my expertise. You might edit your variants
> > file (it?s /opt/local/etc/macports/variants.conf on my installation) to
> > insist on an earlier version by adding a line containing, e.g., ?+gcc47?
> or
> > whatever is your installed and preferred version of GCC.
> >
> > In fact, the port demeter does not depend (directly) on gcc, which you
> can
> > see by issuing the command
> >
> > > port echo depof:demeter
> > > port echo depof:demeter-devel
> >
> > So it looks to me like you have several steps to get ready for installing
> > demeter.
> >
> > I admit that I recently discovered?but have not fixed?a flaw in the
> > demeter port description file. The code depends on ports p5.16-file-which
> > and p5.16-math-round, but these are not made explicit. I need to figure
> out
> > how to add these to the explicit dependency list. I?m just back from
> > vacation and a conference, so I have no excuses now. If you get far
> enough
> > that you can install *but not run* demeter?s executables, then a
> workaround
> > for this is
> >
> > > sudo port install p5.16-file-which p5.16-math-round
> >
> > And for MacPorts users in general: I understand that the project as a
> > whole is in the process of trying to move to Perl 5.22 instead of 5.16.
> > I?ll be updating the port file to reflect that change, too.
> >
> > Joe Fowler
> > NIST Boulder Laboratories
> >
> >
> > On Jul 29, 2015, at 4:01 PM, ifeffit-request at millenia.cars.aps.anl.gov
> > <mailto:ifeffit-request at millenia.cars.aps.anl.gov> wrote:
> >
> > Send Ifeffit mailing list submissions to
> > ifeffit at millenia.cars.aps.anl.gov<mailto:
> ifeffit at millenia.cars.aps.anl.gov
> > >
> >
> > To subscribe or unsubscribe via the World Wide Web, visit
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> > or, via email, send a message with subject or body 'help' to
> > ifeffit-request at millenia.cars.aps.anl.gov
> >
> > You can reach the person managing the list at
> > ifeffit-owner at millenia.cars.aps.anl.gov
> >
> > When replying, please edit your Subject line so it is more specific
> > than "Re: Contents of Ifeffit digest..."
> > Today's Topics:
> >
> >   1. HELP: failed to install gcc49 on mac (v10.6.8) (Ie-Rang Jeon)
> >   2. Re: HELP: failed to install gcc49 on mac (v10.6.8) (Bruce Ravel)
> >   3. Error in Running XANES on FEFF8.4 for Cobalt based cluster
> >      (Ganesh Subramanian)
> >
> > From: Ie-Rang Jeon <jeon at northwestern.edu>
> > Subject: [Ifeffit] HELP: failed to install gcc49 on mac (v10.6.8)
> > Date: July 29, 2015 at 1:11:08 PM MDT
> > To: "ifeffit at millenia.cars.aps.anl.gov" <
> ifeffit at millenia.cars.aps.anl.gov
> > >
> > Reply-To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov
> >
> >
> >
> > Hello,
> >
> > I'm trying to install MacPorts package on my mac (v.10.6.8), and I can't
> > do this. Below are error messages that I got.
> > Could you please help me to figure out what the problem is?
> >
> > Thank you.
> > Ie-Rang
> >
> >
> > -----------------------------------
> >
> > --->  Building gcc49
> > Error: org.macports.build for port gcc49 returned: command execution
> failed
> > Error: Failed to install gcc49
> > Please see the log file for port gcc49 for details:
> >
> >
> /opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_release_tarballs_ports_lang_gcc49/gcc49/main.log
> > Error: The following dependencies were not installed:
> > .
> > .
> > .
> > Error: Processing of port demeter-devel failed
> >
> >
> >
> >
> >
> >
> > From: Bruce Ravel <bravel at bnl.gov>
> > Subject: Re: [Ifeffit] HELP: failed to install gcc49 on mac (v10.6.8)
> > Date: July 29, 2015 at 1:21:06 PM MDT
> > To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> > Reply-To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov
> >
> >
> >
> > On 07/29/2015 03:11 PM, Ie-Rang Jeon wrote:
> > Hello,
> >
> > I'm trying to install MacPorts package on my mac (v.10.6.8), and I can't
> > do this. Below are error messages that I got.
> > Could you please help me to figure out what the problem is?
> >
> > Thank you.
> > Ie-Rang
> >
> > Perhaps there's anything useful in that log file?
> > B
> >
> >
> >
> >
> > -----------------------------------
> >
> > --->  Building gcc49
> > Error: org.macports.build for port gcc49 returned: command execution
> failed
> > Error: Failed to install gcc49
> > Please see the log file for port gcc49 for details:
> >
> >
> /opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_release_tarballs_ports_lang_gcc49/gcc49/main.log
> > Error: The following dependencies were not installed:
> > .
> > .
> > .
> > Error: Processing of port demeter-devel failed
> >
> >
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
> >
> >
> > --
> > Bruce Ravel  ------------------------------------ bravel at bnl.gov
> >
> > National Institute of Standards and Technology
> > Synchrotron Science Group at NSLS-II
> > Building 535A
> > Upton NY, 11973
> >
> > Homepage:    http://bruceravel.github.io/home/
> > Software:    https://github.com/bruceravel
> > Demeter:     http://bruceravel.github.io/demeter/
> >
> >
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL: <
> >
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150730/59f0010a/attachment.htm
> > >
> >
> > ------------------------------
> >
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> >
> >
> > End of Ifeffit Digest, Vol 149, Issue 27
> > ****************************************
> >
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: <
> http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20150828/735f8e9d/attachment.htm
> >
> -------------- next part --------------
>  Feff 8.40
>   XANES:
>  FOLP:
>  Expert option, please read documentation carefully and check your results.
>  MeCbl-Groundstate-Kedge
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       16     150
>    16  4.95600E+00  4.13500E+00  1.05780E+01
>   150  4.38400E+00  3.71300E+00  1.03550E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      152      15
>   152  4.79000E+00  3.73400E+00  8.80800E+00
>    15  4.43900E+00  3.75600E+00  9.28400E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       15      62
>    15  4.43900E+00  3.75600E+00  9.28400E+00
>    62  4.21300E+00  3.31200E+00  9.47500E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       12     207
>    12  5.31500E+00  4.78100E+00  5.80300E+00
>   207  5.63800E+00  4.60700E+00  5.31500E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      151      39
>   151  3.27300E+00  3.45000E+00  9.23200E+00
>    39  3.46800E+00  2.61800E+00  9.18500E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      151     116
>   151  3.27300E+00  3.45000E+00  9.23200E+00
>   116  2.59700E+00  2.90000E+00  9.53600E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      168      34
>   168  6.56100E+00  4.52400E+00  5.18900E+00
>    34  6.35700E+00  3.74800E+00  5.35400E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      168     103
>   168  6.56100E+00  4.52400E+00  5.18900E+00
>   103  7.05900E+00  4.19700E+00  4.83600E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       57     117
>    57  4.50300E+00  1.84500E+00  9.53000E+00
>   117  3.80000E+00  1.85700E+00  9.70800E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      199     142
>   199  1.93500E+00  7.39000E+00  1.14500E+01
>   142  1.67300E+00  7.27900E+00  1.22390E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       35     169
>    35  4.75700E+00  5.49400E+00  4.57000E+00
>   169  5.22900E+00  4.76100E+00  4.49000E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      101     181
>   101  4.97300E+00  2.58300E+00  5.99200E+00
>   181  5.30200E+00  1.77600E+00  6.11100E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      181     102
>   181  5.30200E+00  1.77600E+00  6.11100E+00
>   102  4.99900E+00  1.26800E+00  6.76500E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      226      26
>   226  9.23600E+00  2.33500E+00  1.38350E+01
>    26  8.94100E+00  1.76200E+00  1.41230E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       85     179
>    85  1.00220E+01  3.26800E+00  1.43880E+01
>   179  9.98600E+00  2.39300E+00  1.44790E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       80     178
>    80  9.56100E+00  4.13700E+00  1.52920E+01
>   178  1.00360E+01  4.86800E+00  1.54080E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      178      79
>   178  1.00360E+01  4.86800E+00  1.54080E+01
>    79  1.05840E+01  4.93500E+00  1.60910E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      166     206
>   166  3.54600E+00  8.25000E-01  6.20900E+00
>   206  3.57400E+00  2.48000E-01  6.92600E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      166     167
>   166  3.54600E+00  8.25000E-01  6.20900E+00
>   167  3.16400E+00  5.45000E-01  6.61000E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      179      86
>   179  9.98600E+00  2.39300E+00  1.44790E+01
>    86  1.06720E+01  1.95700E+00  1.48160E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms       96     180
>    96  1.31900E+01  8.09800E+00  7.39000E+00
>   180  1.29360E+01  8.00800E+00  6.55300E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      180      95
>   180  1.29360E+01  8.00800E+00  6.55300E+00
>    95  1.35060E+01  8.16700E+00  5.90100E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      206     167
>   206  3.57400E+00  2.48000E-01  6.92600E+00
>   167  3.16400E+00  5.45000E-01  6.61000E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      143     200
>   143 -9.70000E-02  5.74800E+00  6.86200E+00
>   200 -6.62000E-01  5.34300E+00  7.33400E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      162     204
>   162  1.17990E+01  8.22100E+00  1.44600E+01
>   204  1.25300E+01  8.67700E+00  1.41230E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      129     184
>   129  5.74000E-01  4.96500E+00  1.37990E+01
>   184  2.11000E-01  4.22900E+00  1.34780E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      183     124
>   183  4.62200E+00  2.38800E+00  1.58030E+01
>   124  5.27700E+00  1.82000E+00  1.56510E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      183     123
>   183  4.62200E+00  2.38800E+00  1.58030E+01
>   123  3.98000E+00  2.17800E+00  1.63630E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      182     114
>   182  2.46900E+00  2.13800E+00  4.13400E+00
>   114  2.68500E+00  2.69100E+00  3.48300E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      182     113
>   182  2.46900E+00  2.13800E+00  4.13400E+00
>   113  2.50900E+00  1.26800E+00  4.00100E+00
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      160     203
>   160 -3.97000E-01  8.66400E+00  1.39840E+01
>   203 -5.53000E-01  8.86500E+00  1.48640E+01
>  Run continues in case you really meant it.
>  WARNING:  TWO ATOMS VERY CLOSE TOGETHER.  CHECK INPUT.
>  atoms      203     161
>   203 -5.53000E-01  8.86500E+00  1.48640E+01
>   161 -9.69000E-01  8.22800E+00  1.53400E+01
>  Run continues in case you really meant it.
> -------------- next part --------------
>  Calculating potentials ...
>     free atom potential and density for atom type    0
>     free atom potential and density for atom type    1
>     free atom potential and density for atom type    2
>     free atom potential and density for atom type    3
>     free atom potential and density for atom type    4
>     free atom potential and density for atom type    5
>     initial state energy
>     overlapped potential and density for unique potential    0
>     overlapped potential and density for unique potential    1
>     overlapped potential and density for unique potential    2
>     overlapped potential and density for unique potential    3
>     overlapped potential and density for unique potential    4
>     overlapped potential and density for unique potential    5
>     muffin tin radii and interstitial parameters
>  FOLP for POTENTIAL type   4 is too big.
>  Reduce overlap using FOLP and rerun
> MOVRLP-1
> -------------- next part --------------
> ?6.722  6.622   12.389  2       C       3.16    1
> 7.869   6.901   13.431  2       C       3.87    2
> 8.645   8.082   12.743  2       C       3.84    3
> 8.427   7.736   11.276  2       C       3.13    4
> 9.285   8.212   10.231  2       C       2.82    5
> 8.934   8.084   8.922   2       C       2.92    6
> 9.748   8.531   7.702   2       C       3       7
> 8.65    8.536   6.605   2       C       3.66    8
> 7.716   7.488   7.136   2       C       3.13    9
> 6.883   6.723   6.34    2       C       3.29    10
> 6.012   5.718   6.754   2       C       2.79    11
> 5.315   4.781   5.803   2       C       3.08    12
> 4.292   4.094   6.742   2       C       3.16    13
> 4.861   4.378   8.13    2       C       2.87    14
> 4.439   3.756   9.284   2       C       3       15
> 4.956   4.135   10.578  2       C       3       16
> 4.717   3.383   11.924  2       C       3.47    17
> 5.284   4.435   12.921  2       C       3.53    18
> 6.343   5.15    12.106  2       C       3.11    19
> 5.464   7.469   12.6    2       C       3.45    20
> 7.342   7.309   14.833  2       C       4.76    21
> 8.809   5.712   13.542  2       C       4.21    22
> 9.934   5.826   14.583  2       C       5.21    23
> 8.306   9.544   12.988  2       C       4.9     24
> 9.098   0.174   14.185  2       C       8.61    25
> 8.941   1.762   14.123  2       C       13.69   26
> 10.62   8.803   10.671  2       C       3.95    27
> 10.466  9.892   7.802   2       C       3.37    28
> 10.781  7.383   7.439   2       C       3.47    29
> 11.718  7.635   6.277   2       C       4.37    30
> 7.961   9.913   6.471   2       C       4.45    31
> 6.717   9.901   5.584   2       C       7.92    32
> 6.236   1.332   5.328   2       C       9.4     33
> 6.357   3.748   5.354   2       C       3.87    34
> 4.757   5.494   4.57    2       C       4.37    35
> 2.822   4.612   6.676   2       C       3.9     36
> 2.042   4.098   5.432   2       C       5.08    37
> 2.087   2.613   5.305   2       C       5.21    38
> 3.468   2.618   9.185   2       C       3.71    39
> 5.597   2.104   11.902  2       C       4.37    40
> 5.791   3.876   14.266  2       C       4.82    41
> 4.609   3.548   15.195  2       C       5.84    42
> 3.299   2.977   12.285  2       C       4.26    43
> 2.241   4.098   12.187  2       C       4.95    44
> 0.876   3.536   12.602  2       C       5.87    45
> -1.123  3.837   13.955  2       C       5.79    46
> -2.22   4.483   13.139  2       C       4.76    47
> -3.58   3.988   13.595  2       C       5.63    48
> 1.517   8.396   9.311   2       C       2.97    49
> 1.016   8.194   10.761  2       C       3.4     50
> -0.287  7.437   10.478  2       C       3.55    51
> 0.092   6.532   9.324   2       C       3.76    52
> -1.026  6.149   8.419   2       C       4.87    53
> 3.807   7.38    9.309   2       C       2.74    54
> 6.105   0.005   9.731   2       C       2.97    55
> 5.834   1.366   9.731   2       C       3.82    56
> 4.503   1.845   9.53    2       C       4.37    57
> 3.437   0.928   9.374   2       C       3.87    58
> 3.757   9.573   9.384   2       C       2.9     59
> 5.066   9.109   9.525   2       C       2.87    60
> 6.959   2.352   9.938   2       C       5.03    61
> 4.213   3.312   9.475   2       C       6.42    62
> 8.127   4.921   9.399   2       C       2.92    63
> 6.671   6.255   9.525   0       Co      2.43    64
> 9.618   7.96    12.942  1       H       4.58    65
> 9.034   8.251   5.726   1       H       4.42    66
> 6.907   6.903   5.406   1       H       3.95    67
> 4.303   3.108   6.578   1       H       3.79    68
> 4.557   5.091   13.12   1       H       4.26    69
> 7.18    4.6     12.123  1       H       3.71    70
> 5.652   8.4     12.356  1       H       5.13    71
> 5.194   7.426   13.54   1       H       5.13    72
> 4.74    7.124   12.038  1       H       5.13    73
> 6.77    6.596   15.188  1       H       7.19    74
> 6.822   8.137   14.757  1       H       7.19    75
> 8.099   7.453   15.437  1       H       7.19    76
> 9.224   5.561   12.657  1       H       5.05    77
> 8.27    4.91    13.757  1       H       5.05    78
> 10.584  4.935   16.091  1       H       8.92    79
> 9.561   4.137   15.292  1       H       8.92    80
> 7.337   9.624   13.168  1       H       5.84    81
> 8.503   0.062   12.168  1       H       5.84    82
> 10.055  9.927   14.123  1       H       10.34   83
> 8.742   9.833   15.042  1       H       10.34   84
> 10.022  3.268   14.388  1       H       19.74   85
> 10.672  1.957   14.816  1       H       19.74   86
> 11.294  8.641   9.976   1       H       5.92    87
> 10.904  8.38    11.508  1       H       5.92    88
> 10.52   9.768   10.808  1       H       5.92    89
> 9.853   0.559   8.173   1       H       5.05    90
> 10.753  0.176   6.908   1       H       5.05    91
> 11.249  9.807   8.384   1       H       5.05    92
> 11.32   7.249   8.258   1       H       4.18    93
> 10.283  6.543   7.267   1       H       4.18    94
> 13.506  8.167   5.901   1       H       5.61    95
> 13.19   8.098   7.39    1       H       5.61    96
> 7.705   0.231   7.374   1       H       5.29    97
> 8.611   0.561   6.099   1       H       5.29    98
> 6.928   9.463   4.72    1       H       9.47    99
> 5.998   9.383   6.024   1       H       9.47    100
> 4.973   2.583   5.992   1       H       25.66   101
> 4.999   1.268   6.765   1       H       25.66   102
> 7.059   4.197   4.836   1       H       5.84    103
> 5.925   3.069   4.797   1       H       5.84    104
> 6.755   3.323   6.141   1       H       5.84    105
> 4.038   6.103   4.843   1       H       6.55    106
> 4.403   4.832   3.939   1       H       6.55    107
> 5.471   6.007   4.137   1       H       6.55    108
> 2.345   4.325   7.494   1       H       4.66    109
> 2.83    5.602   6.662   1       H       4.66    110
> 1.099   4.391   5.5     1       H       6.08    111
> 2.43    4.506   4.616   1       H       6.08    112
> 2.509   1.268   4.001   1       H       9.24    113
> 2.685   2.691   3.483   1       H       9.24    114
> 3.371   2.351   8.248   1       H       5.53    115
> 2.597   2.9     9.536   1       H       5.53    116
> 3.8     1.857   9.708   1       H       5.53    117
> 5.523   1.643   12.763  1       H       6.55    118
> 6.532   2.352   11.744  1       H       6.55    119
> 5.289   1.51    11.187  1       H       6.55    120
> 6.323   3.057   14.104  1       H       5.76    121
> 6.378   4.543   14.702  1       H       5.76    122
> 3.98    2.178   16.363  1       H       11.53   123
> 5.277   1.82    15.651  1       H       11.53   124
> 3.299   2.627   13.21   1       H       5.13    125
> 3.024   2.237   11.689  1       H       5.13    126
> 2.49    4.848   12.786  1       H       5.92    127
> 2.196   4.44    11.262  1       H       5.92    128
> 0.574   4.965   13.799  1       H       5.68    129
> -1.223  4.101   14.903  1       H       6.95    130
> -1.213  2.853   13.9    1       H       6.95    131
> -2.089  4.309   12.161  1       H       5.68    132
> -3.677  4.142   14.56   1       H       8.45    133
> -3.66   3.03    13.411  1       H       8.45    134
> -4.284  4.474   13.116  1       H       8.45    135
> 1.134   9.241   8.937   1       H       3.55    136
> 0.852   9.063   11.229  1       H       4.11    137
> -1.002  8.075   10.197  1       H       4.26    138
> 0.527   5.705   9.682   1       H       4.5     139
> -1.709  5.67    8.954   1       H       5.84    140
> -1.445  6.975   8.073   1       H       5.84    141
> 1.673   7.279   12.239  1       H       5.61    142
> -0.097  5.748   6.862   1       H       8.92    143
> 3.506   6.48    9.261   1       H       3.32    144
> 6.99    9.691   9.87    1       H       3.55    145
> 2.542   1.224   9.271   1       H       4.66    146
> 7.816   1.88    9.905   1       H       7.58    147
> 6.857   2.785   10.812  1       H       7.58    148
> 6.931   3.03    9.232   1       H       7.58    149
> 4.384   3.713   10.355  1       H       9.63    150
> 3.273   3.45    9.232   1       H       9.63    151
> 4.79    3.734   8.808   1       H       9.63    152
> 8.872   5.194   9.973   1       H       4.42    153
> 8.436   4.861   8.471   1       H       4.42    154
> 7.793   4.046   9.688   1       H       4.42    155
> 0.553   2.335   7.581   1       H       11.05   156
> -0.181  2.67    8.873   1       H       11.05   157
> 0.838   7.524   14.605  1       H       8.61    158
> 2.129   6.716   14.547  1       H       8.61    159
> -0.397  8.664   13.984  1       H       14.69   160
> -0.969  8.228   15.34   1       H       14.69   161
> 11.799  8.221   14.46   1       H       18.55   162
> 12.758  8.348   13.281  1       H       18.55   163
> 3.624   6.143   15.661  1       H       16.66   164
> 3.076   7.302   16.486  1       H       16.66   165
> 3.546   0.825   6.209   1       H       8.45    166
> 3.164   0.545   6.61    1       H       8.45    167
> 6.561   4.524   5.189   1       H       28.11   168
> 5.229   4.761   4.49    1       H       28.11   169
> 15.711  9.276   4.108   1       H       22.74   170
> 14.491  8.086   4.791   1       H       22.74   171
> -0.119  1.746   11.711  1       H       20.29   172
> -1.21   1.568   10.702  1       H       20.29   173
> 7.377   7.018   11.088  3       N       2.82    174
> 7.788   7.412   8.473   3       N       2.72    175
> 5.785   5.402   8.053   3       N       2.55    176
> 5.794   5.125   10.734  3       N       2.66    177
> 10.036  4.868   15.408  3       N       7.4     178
> 9.986   2.393   14.479  3       N       16.53   179
> 12.936  8.008   6.553   3       N       4.71    180
> 5.302   1.776   6.111   3       N       21.53   181
> 2.469   2.138   4.134   3       N       7.69    182
> 4.622   2.388   15.803  3       N       9.58    183
> 0.211   4.229   13.478  3       N       4.76    184
> 2.972   8.442   9.233   3       N       2.83    185
> 5.07    7.708   9.457   3       N       2.66    186
> 10.617  6.83    14.779  4       O       7.76    187
> 8.013   2.328   13.67   4       O       25.82   188
> 11.32   7.495   5.106   4       O       5.87    189
> 6.642   1.974   4.474   4       O       11.11   190
> 1.771   1.845   6.256   4       O       5.47    191
> 3.715   4.405   15.361  4       O       7.13    192
> 0.475   2.471   12.116  4       O       11.53   193
> -3.169  6.686   11.213  4       O       9.03    194
> -2.322  8.297   12.845  4       O       6.79    195
> -0.715  6.688   11.609  4       O       4.52    196
> -2.141  5.893   13.422  4       O       4.9     197
> 1.074   7.304   8.558   4       O       3.49    198
> 1.935   7.39    11.45   4       O       3.75    199
> -0.662  5.343   7.334   4       O       5.92    200
> -0.226  2.707   7.94    4       O       7.34    201
> 1.344   6.933   14.086  4       O       5.76    202
> -0.553  8.865   14.864  4       O       9.79    203
> 12.53   8.677   14.123  4       O       12.34   204
> 3.551   7.075   15.716  4       O       11.08   205
> 3.574   0.248   6.926   4       O       5.61    206
> 5.638   4.607   5.315   4       O       18.77   207
> 15.331  8.74    4.911   4       O       15.16   208
> -0.282  1.742   10.795  4       O       13.55   209
> 7.163   6.862   22.267  4       O       9.4     210
> 5.645   8.744   22.089  4       O       7.03    211
> 6.718   8.152   22.491  4       O       10.19   212
> 6.226   9.365   20.137  4       O       10.34   213
> 5.181   8.45    20.652  4       O       9.08    214
> 6.013   9.668   18.775  4       O       8.05    215
> 7.344   0.734   15.033  4       O       11.05   216
> 6.406   0.259   15.421  4       O       10.74   217
> 5.645   3.855   17.91   4       O       15      218
> 3.94    2.537   17.69   4       O       17.29   219
> 9.73    7.935   2.965   4       O       12.71   220
> 9.018   6.189   3.693   4       O       14.29   221
> 10.301  1.288   13.579  4       O       16.42   222
> 8.547   2.539   17.195  4       O       18      223
> 8.294   1.744   18.888  4       O       16.98   224
> 9.711   2.613   19.092  4       O       18.08   225
> 9.236   2.335   13.835  4       O       15.79   226
> 11.479  1.002   14.207  4       O       18.32   227
> 3.774   1.758   13.446  4       O       13.66   228
> -2.15   6.979   12.251  5       P       5.27    229
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> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
> End of Ifeffit Digest, Vol 150, Issue 28
> ****************************************
>
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