Bruce: I have been trying to generate a feff input file with atoms and tkatoms. Here is what happens when I work within artemis I import an atoms.inp that I wrote out previously (attached). This file written out previously when I used it with tkatoms to make a *.xyz file. I notice that it does not properly read the angles but I fill them in anyway. When I run atoms to get the FEFF input file I get the following error: Tk::Error: Illegal division by zero at /usr/share/perl5/Xray/ATP.pm line 634. Xray::ATP::ATP_corrections at /usr/share/perl5/Xray/ATP.pm line 634 Xray::ATP::parse_atp at /usr/share/perl5/Xray/ATP.pm line 387 main::run_atoms at /usr/bin/artemis line 5565 [\&main::run_atoms] Tk callback for .frame3.canvas2.frame.notebook.atoms.frame2.button1 Tk::__ANON__ at /usr/lib/perl5/Tk.pm line 225 Tk::Button::butUp at /usr/lib/perl5/Tk/Button.pm line 111 (command bound to event) main::__ANON__('Tk::Error: Illegal division by zero at /usr/share/perl5/Xray/...') called at blib/lib/Tk.pm (autosplit into blib/lib/auto/Tk/Error.al) line 409 Tk::Error('MainWindow=HASH(0x96d864c)', 'Illegal division by zero at /usr/share/perl5/Xray/ATP.pm line...', 'Xray::ATP::ATP_corrections at /usr/share/perl5/Xray/ATP.pm li...', 'Xray::ATP::parse_atp at /usr/share/perl5/Xray/ATP.pm line 387', 'main::run_atoms at /usr/bin/artemis line 5565', '[\&main::run_atoms]', 'Tk callback for ..frame3.canvas2.frame.notebook.atoms.frame2.b...', 'Tk::__ANON__ at /usr/lib/perl5/Tk.pm line 225', 'Tk::Button::butUp at /usr/lib/perl5/Tk/Button.pm line 111', ...) called at /usr/lib/perl5/Tk.pm line 347 eval {...} called at /usr/lib/perl5/Tk.pm line 347 Tk::MainLoop() called at /usr/bin/artemis line 1792 If I run the same input file in tkatoms, I get a popup saying there is a divide by zero in ATP.pm line 634. If I try to generate an *.xyz file it works fine. I am using the latest version of horae. Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 Carlo.Segre@iit.edu http://www.iit.edu/~segre
On Thursday 29 July 2004 04:40 pm, Carlo U. Segre wrote:
I import an atoms.inp that I wrote out previously (attached). This file written out previously when I used it with tkatoms to make a *.xyz file. I notice that it does not properly read the angles but I fill them in anyway. When I run atoms to get the FEFF input file I get the following error:
The attachment didn't stick ;-) Could you email the troublesome atoms.inp file to so I can see this error in action. B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/
participants (2)
-
Bruce Ravel -
Carlo U. Segre