[Ifeffit] TkAtoms weirdness
Carlo U. Segre
segre at iit.edu
Wed May 21 14:22:33 CDT 2003
I have recently encountered a weird problem with TkAtoms. Let me detail
it setp by step.
1. Start TkAtoms and build a model from scratch.
2. Press the "Run Atoms" button. The output of this is correct and can be
saved to disk.
3. Save the "atoms.inp" file associated with the model that has been
successfully run and exit TkAtoms.
4. Start TkAtoms again and load the previous "atoms.inp" file.
5. Press the "Run Atoms" button again. This time the output (the FEFF
input file) is completely different than in step 2. It is also completely
incorrect. Many of the x,y,z coordinates are set to zero. In fact the x
coordinate is always zero.
If I clear the data boxes and re-enter the original numbers, the results
are correct once again.
This is extremely confusing to me. I have only tried it with a single
structure but it shows this behavior consistently. I have attached the
offending atoms.inp file.
Carlo U. Segre -- Professor of Physics
Associate Dean for Research, Armour College
Illinois Institute of Technology
Voice: 312.567.3498 Fax: 312.567.3494
Carlo.Segre at iit.edu http://www.iit.edu/~segre
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! This atoms input file was generated by TkAtoms 3.0beta8
! Atoms written by and copyright (c) Bruce Ravel, 1998-2001
space = R 3 C
a = 5.5787 b = 5.5787 c = 13.8688
alpha = 90.0 beta = 90.0 gamma = 120.0
core = Bi edge = L3 rmax = 14.0
shift 0.0000 0.0000 0.0000
! elem x y z tag occ.
Bi 0.0000 0.0000 0.0000 1.0000
Fe 0.0000 0.0000 0.2208 1.0000
O 0.4428 0.0187 0.9520 1.0000
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