[Ifeffit] Error in Running XANES on FEFF8.4 for Cobalt based cluster (Joshua Kas)
Ganesh Subramanian
gunkanna at gmail.com
Tue Sep 1 12:04:02 CDT 2015
Dear Josh,
Thanks for the altered input. It seems fine now as you mention. I ran the
XANES calculations and compared with the existing literature of
experimental XANES and it looks good.
Thanks again,
Ganesh
On Sun, Aug 30, 2015 at 1:19 PM, <ifeffit-request at millenia.cars.aps.anl.gov>
wrote:
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> 1. Re: Error in Running XANES on FEFF8.4 for Cobalt based
> cluster (Joshua Kas)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 30 Aug 2015 13:18:51 -0700
> From: Joshua Kas <joshua.j.kas 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:
> <
> CAHuhYRnxrcfiveDOkS7T2Lx5C3bEZg4LeNffOJeq0dZLYJpRcg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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:
>
> > Send Ifeffit mailing list submissions to
> > 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. 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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> > ------------------------------
> >
> > _______________________________________________
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> > End of Ifeffit Digest, Vol 150, Issue 28
> > ****************************************
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