[Ifeffit] error in ATOMS
Julius Campecino
jcampecino at gmail.com
Wed Nov 13 11:58:32 CST 2013
Hi Chris,
Same problem:
Can't call method "attributes" on an undefined value at
/usr/local/lib/perl5/site_perl/5.10.0/Xray/ATP.pm line 342.
Can you try running this input and see if it works for you or not? Maybe
there is something at my end that is causing this error.
! This atoms input file was generated by WebAtoms 1.8 (Atoms 3.0beta10)
! Atoms written by and copyright (c) Bruce Ravel, 1998-2001
title = WT NiSOD
space = P212121
a = 112.260 b = 113.810 c = 128.60
alpha = 90.0 beta = 90.0 gamma = 90.0
core = Ni edge = K rmax = 5.0
atoms
! elem x y z tag occ.
Ni 3.10300 27.70100 6.07300 Ni 1.00000
S 4.02900 29.69700 6.64700 S 1.00000
S 1.59500 28.53900 4.74300 S 1.00000
N 2.45400 25.74800 5.82600 N 1.00000
N 3.74200 25.63100 2.96500 N 1.00000
N 4.55400 26.84200 7.01300 N 1.00000
Thanks for your help!
Julius
On Wed, Nov 13, 2013 at 9:23 AM, Christopher Patridge
<patridge at buffalo.edu>wrote:
> Julius,
>
> I again did not find answer to the error but you could also try the
> following entity of ATOMS on the web which easily allows a huge number of
> sites
>
> http://cars9.uchicago.edu/cgi-bin/atoms/atoms.cgi
>
> Chris
>
> ********************************************
> Dr. Christopher Patridge
> Assistant Professor of Chemistry
> Dept of Math and Natural Science
> D'youville College
> 320 Porter Ave., Buffalo, NY 14201
> Phone: 716-829-8096
> Email: *patridgc at dyc.edu <patridgc at dyc.edu>*
>
>
>
> On Nov 13, 2013, at 12:19 PM, Julius Campecino <jcampecino at gmail.com>
> wrote:
>
> Hi everyone,
>
> Did anyone figure out how to fix "Can't call method tag" error and adding
> sites? Really a novice on fitting and I badly need help on this to get
> going. Sorry to bother everyone.
>
> Thanks!
>
> Julius
>
>
> On Mon, Nov 11, 2013 at 8:48 AM, Julius Campecino <jcampecino at gmail.com>wrote:
>
>> Hi Chris,
>>
>> Yeah, I did try "add a site" but it is not responding. Does anyone else
>> experience this problem? Thank you, Chris.
>>
>> Julius
>>
>>
>> On Mon, Nov 11, 2013 at 9:51 AM, Christopher Patridge <
>> patridge at buffalo.edu> wrote:
>>
>>> Julius,
>>>
>>> While I am not certain what the error means, there is a button displayed
>>> right above the atom list which says "ADD A SITE." I would suggest that
>>> having a unit cell as large as you do, along with rather weak scatterers
>>> such as N, C, O, and I assume H, it is probably unnecessary to have sites
>>> beyond the 3rd shell or so since these contribute negligibly to the EXAFS.
>>>
>>> Chris
>>>
>>> ********************************************
>>> Dr. Christopher Patridge
>>> Assistant Professor of Chemistry
>>> Dept of Math and Natural Science
>>> D'youville College
>>> 320 Porter Ave., Buffalo, NY 14201
>>> Phone: 716-829-8096
>>> Email: *patridgc at dyc.edu <patridgc at dyc.edu>*
>>>
>>>
>>>
>>> On Nov 10, 2013, at 1:26 PM, Julius Campecino <jcampecino at gmail.com>
>>> wrote:
>>>
>>> Hi Bruce,
>>>
>>> Here's the screen shot of my work in ATOMS. It's supposed to be more
>>> than 7 atoms in the core column but that's also one thing I do not know how
>>> to add change and add more atoms.
>>>
>>> When I click "Run Atoms", it gives me this error "Can't call method
>>> "tag" on an undefined value at C:/strawberry/perl/site/lib/Demeter/Atoms.pm
>>> line 668.'' I am using the recent version 0.9.18.2 of the Demeter installer.
>>>
>>> Thank you for your help!
>>>
>>> Julius
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>>
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