inp file - artemis crashing when running feff calc on manually generated inp file
Can someone spot the problem with the attached inp file? I have manually reduced a cif file to remove multiple occupancy sites and cut down the unit cell from a large structure. I should be left with the first shell as Cartesian co-ords. I have then overwritten the co-ords and ipots into an old atoms generated inp file. I can't spot any formatting problems but when I run the feff calculation in artemis the program crashes. The feff.run error log file contains nothing obvious. "Feff 6L.02 TITLE Ga_c6h5f TITLE Ga TITLE S TITLE Gallium TITLE Note: mixed occ removed manually SP Calculating potentials and phases... free atom potential and density for atom type 0 free atom potential and density for atom type 1 free atom potential and density for atom type 2 overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 overlapped potential and density for unique potential 2 muffin tin radii and interstitial parameters " Any help appreciated. Regards, Steve ================= Dr Stephen Parry Support Scientist, B18 Diamond Light Source Ltd. -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom
I need to see the Artemis log file. You do not have to guess what information to put in a bug report, it is explained clearly at: http://bruceravel.github.io/demeter/pods/bugs.pod.html#The_basic_rules_to_go... B On 11/03/2014 10:41 AM, stephen.parry@diamond.ac.uk wrote:
Can someone spot the problem with the attached inp file?
I have manually reduced a cif file to remove multiple occupancy sites and cut down the unit cell from a large structure. I should be left with the first shell as Cartesian co-ords. I have then overwritten the co-ords and ipots into an old atoms generated inp file.
I can't spot any formatting problems but when I run the feff calculation in artemis the program crashes.
The feff.run error log file contains nothing obvious.
"Feff 6L.02
TITLE Ga_c6h5f
TITLE Ga
TITLE S
TITLE Gallium
TITLE Note: mixed occ removed manually SP
Calculating potentials and phases...
free atom potential and density for atom type 0
free atom potential and density for atom type 1
free atom potential and density for atom type 2
overlapped potential and density for unique potential 0
overlapped potential and density for unique potential 1
overlapped potential and density for unique potential 2
muffin tin radii and interstitial parameters
"
Any help appreciated.
Regards,
Steve
=================
Dr Stephen Parry
Support Scientist, B18
Diamond Light Source Ltd.
--
This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom
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-- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 535A Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/
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stephen.parry＠diamond.ac.uk