[Ifeffit] error in ATOMS
Robert Gordon
ragordon at alumni.sfu.ca
Wed Nov 13 12:14:49 CST 2013
X, Y, and Z coordinates
Specify the fractional coordinate of a site in one of the cell axis
directions. You may use simple fractions such as "1/2".
Space group P 21 21 21
Are your axes in Angstroms?
On 11/13/2013 11:58 AM, Julius Campecino wrote:
> 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 <mailto: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 <tel:716-829-8096>
> Email:_patridgc at dyc.edu <mailto:patridgc at dyc.edu>_
>
>
>
> On Nov 13, 2013, at 12:19 PM, Julius Campecino
> <jcampecino at gmail.com <mailto: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 <mailto: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 <mailto: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 <tel:716-829-8096>
>> Email:_patridgc at dyc.edu <mailto:patridgc at dyc.edu>_
>>
>>
>>
>> On Nov 10, 2013, at 1:26 PM, Julius Campecino
>> <jcampecino at gmail.com <mailto: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
>>> <Atoms.png>_______________________________________________
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>>
>>
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>
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--
Dr. Robert Gordon
Staff Scientist, PNCSRF
APS Sector 20 (PNC/XSD)
9700 S Cass Ave. 435E
Argonne, IL, USA 60439
630-252-0581
630-252-0580 fax
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