Re: [Ifeffit] error in ATOMS

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 mailto:patridge@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@dyc.edu mailto:patridgc@dyc.edu_

On Nov 13, 2013, at 12:19 PM, Julius Campecino mailto:jcampecino@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 mailto:jcampecino@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 mailto:patridge@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@dyc.edu mailto:patridgc@dyc.edu_

On Nov 10, 2013, at 1:26 PM, Julius Campecino mailto:jcampecino@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 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov mailto:Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov mailto:Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov mailto:Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov mailto:Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

-- 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