[Ifeffit] Substantial problems running ATOMS in Demeter 0.9.24
Jeff Catalano
catalano at levee.wustl.edu
Fri Jun 3 13:29:22 CDT 2016
The message sequence from this morning prompted me to inquire if anyone
can provide help with ATOMS crashing on my own computer. I am running
Demeter 0.9.24 on Windows 10 Pro 64. I did a fresh install of Demeter
after having removed all older versions of Demeter 0.9, including the
Demeter folders in C:\Users\<username>\AppData\Roaming\. My problem is
unfortunately simple and something I do not know how to fix: Whenever I
hit the "Run Atoms" button, stand-alone atoms crashes. The program
simply dies, and no files are written. I am able to enter text, save an
atoms.inp file, and reload an atoms.inp file, but "Run Atoms" crashes
the program. I have tested this with a simple compound, NaCl, using the
attached atoms.inp file. Note that I don't want to work on NaCl, I just
used this to test a simple structure. The log file associated with the
crash is attached. The log file says Windows 8, but I think this is
just hows Windows 10 shows up as that is what I am running, from a clean
Windows 10 install. Anyway, when I load this atoms.inp file or enter the
same information by hand the program crashes. I was able to load and run
this atoms.inp file in the old version of atoms (3.0.1) and produced the
attached feff_oldATOMS.inp file. I thus don't think it is a data entry
problem.
I hope that I have provided enough information. I have no problems
running ATHENA, ARTEMIS, or HEPHAESTUS. Given the log file I suspect
this is something unique to my computer, but I am stumped as to what it
could be as I am running a standard OS with a standard install on Demeter.
Thank you,
Jeff
--
Jeffrey G. Catalano, Associate Professor
Department of Earth and Planetary Sciences
Washington University
1 Brookings Drive, Campus Box 1169
Saint Louis, MO 63130
USA
http://aqgeochem.wustl.edu/
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## This Atoms file was generated by Demeter 0.9.24
## Demeter written by and copyright (c) Bruce Ravel, 2006-2015
title = Halite
space = Fm3m
a = 5.64010 b = 5.64010 c = 5.64010
alpha = 90.00000 beta = 90.00000 gamma = 90.00000
rmax = 8.00000 core = Cl
# polarization = 0.0 0.0 0.0
shift = 0.00000 0.00000 0.00000
atoms
# el. x y z tag
Na 0.00000 0.00000 0.00000 Na
Cl 0.50000 0.50000 0.50000 Cl
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Started at 2016-06-03T12:54:07
Win8Professional (64-bit) 6292002002561
PATH is:
C:\Windows\system32;C:\Windows;C:\Windows\System32\Wbem;C:\Users\catal\AppData\Roaming\DemeterPerl\c\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\perl\site\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\perl\bin;C:\Users\catal\AppData\Roaming\DemeterPerl\c\bin\gnuplot\bin
perl version: v5.18.2
@INC:
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/vendor/lib
C:/Users/catal/AppData/Roaming/DemeterPerl/perl/lib
.
Demeter version 0.9.24
Can't call method "workspace" on an undefined value at C:/Users/catal/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Atoms/Xtal.pm line 1004.
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* This feff6 input file was generated by Atoms 3.0.1
* Atoms written by and copyright (c) Bruce Ravel, 1998-2001
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* total mu*x=1: 3.89 microns, unit edge step: 21.71 microns
* specific gravity = 2.164
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* Normalization correction: 0.00105 ang^2
* -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- *
* -----------------------------------------------------------------
* The following crystallographic data were used:
*
* title Halite
* space = F m -3 m
* a = 5.64010 b = 5.64010 c = 5.64010
* alpha = 90.0 beta = 90.0 gamma = 90.0
* core = Cl edge = K
* atoms
* ! elem x y z tag occ
* Na 0.00000 0.00000 0.00000 Na 1.00000
* Cl 0.50000 0.50000 0.50000 Cl 1.00000
* -----------------------------------------------------------------
TITLE Halite
HOLE 1 1.0 * Cl K edge (2822.0 eV), second number is S0^2
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 1 0 0 0
RMAX 8.0
*CRITERIA curved plane
*DEBYE temp debye-temp
NLEG 4
POTENTIALS
* ipot Z element
0 17 Cl
1 11 Na
2 17 Cl
ATOMS * this list contains 93 atoms
* x y z ipot tag distance
0.00000 0.00000 0.00000 0 Cl 0.00000
2.82005 0.00000 0.00000 1 Na_1 2.82005
-2.82005 0.00000 0.00000 1 Na_1 2.82005
0.00000 2.82005 0.00000 1 Na_1 2.82005
0.00000 -2.82005 0.00000 1 Na_1 2.82005
0.00000 0.00000 2.82005 1 Na_1 2.82005
0.00000 0.00000 -2.82005 1 Na_1 2.82005
2.82005 2.82005 0.00000 2 Cl_1 3.98815
-2.82005 2.82005 0.00000 2 Cl_1 3.98815
2.82005 -2.82005 0.00000 2 Cl_1 3.98815
-2.82005 -2.82005 0.00000 2 Cl_1 3.98815
2.82005 0.00000 2.82005 2 Cl_1 3.98815
-2.82005 0.00000 2.82005 2 Cl_1 3.98815
0.00000 2.82005 2.82005 2 Cl_1 3.98815
0.00000 -2.82005 2.82005 2 Cl_1 3.98815
2.82005 0.00000 -2.82005 2 Cl_1 3.98815
-2.82005 0.00000 -2.82005 2 Cl_1 3.98815
0.00000 2.82005 -2.82005 2 Cl_1 3.98815
0.00000 -2.82005 -2.82005 2 Cl_1 3.98815
2.82005 2.82005 2.82005 1 Na_2 4.88447
-2.82005 2.82005 2.82005 1 Na_2 4.88447
2.82005 -2.82005 2.82005 1 Na_2 4.88447
-2.82005 -2.82005 2.82005 1 Na_2 4.88447
2.82005 2.82005 -2.82005 1 Na_2 4.88447
-2.82005 2.82005 -2.82005 1 Na_2 4.88447
2.82005 -2.82005 -2.82005 1 Na_2 4.88447
-2.82005 -2.82005 -2.82005 1 Na_2 4.88447
5.64010 0.00000 0.00000 2 Cl_2 5.64010
-5.64010 0.00000 0.00000 2 Cl_2 5.64010
0.00000 5.64010 0.00000 2 Cl_2 5.64010
0.00000 -5.64010 0.00000 2 Cl_2 5.64010
0.00000 0.00000 5.64010 2 Cl_2 5.64010
0.00000 0.00000 -5.64010 2 Cl_2 5.64010
5.64010 2.82005 0.00000 1 Na_3 6.30582
-5.64010 2.82005 0.00000 1 Na_3 6.30582
2.82005 5.64010 0.00000 1 Na_3 6.30582
-2.82005 5.64010 0.00000 1 Na_3 6.30582
5.64010 -2.82005 0.00000 1 Na_3 6.30582
-5.64010 -2.82005 0.00000 1 Na_3 6.30582
2.82005 -5.64010 0.00000 1 Na_3 6.30582
-2.82005 -5.64010 0.00000 1 Na_3 6.30582
5.64010 0.00000 2.82005 1 Na_3 6.30582
-5.64010 0.00000 2.82005 1 Na_3 6.30582
0.00000 5.64010 2.82005 1 Na_3 6.30582
0.00000 -5.64010 2.82005 1 Na_3 6.30582
2.82005 0.00000 5.64010 1 Na_3 6.30582
-2.82005 0.00000 5.64010 1 Na_3 6.30582
0.00000 2.82005 5.64010 1 Na_3 6.30582
0.00000 -2.82005 5.64010 1 Na_3 6.30582
5.64010 0.00000 -2.82005 1 Na_3 6.30582
-5.64010 0.00000 -2.82005 1 Na_3 6.30582
0.00000 5.64010 -2.82005 1 Na_3 6.30582
0.00000 -5.64010 -2.82005 1 Na_3 6.30582
2.82005 0.00000 -5.64010 1 Na_3 6.30582
-2.82005 0.00000 -5.64010 1 Na_3 6.30582
0.00000 2.82005 -5.64010 1 Na_3 6.30582
0.00000 -2.82005 -5.64010 1 Na_3 6.30582
5.64010 2.82005 2.82005 2 Cl_3 6.90768
-5.64010 2.82005 2.82005 2 Cl_3 6.90768
2.82005 5.64010 2.82005 2 Cl_3 6.90768
-2.82005 5.64010 2.82005 2 Cl_3 6.90768
5.64010 -2.82005 2.82005 2 Cl_3 6.90768
-5.64010 -2.82005 2.82005 2 Cl_3 6.90768
2.82005 -5.64010 2.82005 2 Cl_3 6.90768
-2.82005 -5.64010 2.82005 2 Cl_3 6.90768
2.82005 2.82005 5.64010 2 Cl_3 6.90768
-2.82005 2.82005 5.64010 2 Cl_3 6.90768
2.82005 -2.82005 5.64010 2 Cl_3 6.90768
-2.82005 -2.82005 5.64010 2 Cl_3 6.90768
5.64010 2.82005 -2.82005 2 Cl_3 6.90768
-5.64010 2.82005 -2.82005 2 Cl_3 6.90768
2.82005 5.64010 -2.82005 2 Cl_3 6.90768
-2.82005 5.64010 -2.82005 2 Cl_3 6.90768
5.64010 -2.82005 -2.82005 2 Cl_3 6.90768
-5.64010 -2.82005 -2.82005 2 Cl_3 6.90768
2.82005 -5.64010 -2.82005 2 Cl_3 6.90768
-2.82005 -5.64010 -2.82005 2 Cl_3 6.90768
2.82005 2.82005 -5.64010 2 Cl_3 6.90768
-2.82005 2.82005 -5.64010 2 Cl_3 6.90768
2.82005 -2.82005 -5.64010 2 Cl_3 6.90768
-2.82005 -2.82005 -5.64010 2 Cl_3 6.90768
5.64010 5.64010 0.00000 2 Cl_4 7.97631
-5.64010 5.64010 0.00000 2 Cl_4 7.97631
5.64010 -5.64010 0.00000 2 Cl_4 7.97631
-5.64010 -5.64010 0.00000 2 Cl_4 7.97631
5.64010 0.00000 5.64010 2 Cl_4 7.97631
-5.64010 0.00000 5.64010 2 Cl_4 7.97631
0.00000 5.64010 5.64010 2 Cl_4 7.97631
0.00000 -5.64010 5.64010 2 Cl_4 7.97631
5.64010 0.00000 -5.64010 2 Cl_4 7.97631
-5.64010 0.00000 -5.64010 2 Cl_4 7.97631
0.00000 5.64010 -5.64010 2 Cl_4 7.97631
0.00000 -5.64010 -5.64010 2 Cl_4 7.97631
END
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