[RMCProfile-users] EXAFS and FEFF calculations

[Yuanpeng Zhang]

Hi Lisa,

I ran again the tutorial-7 on my side and it seems working fine. Could you please try again, with special attention to step 3-7 & 3-8 in the tutorial? It is highly possible you did not follow exactly what the tutorial said. Please let me know if still issues.

Cheers,
yuanpeng

--
Dr. Yuanpeng Zhang
Computational Instrument Scientist
Oak Ridge National Laboratory (ORNL)
On 9/7/2020 12:42:50 PM, Allen, Lisa via rmcprofile-users <rmcprofile-users at shadow.nd.rl.ac.uk> wrote:
Hello,

I am currently trying to use my EXAFS data with RMCProfile and I am following Exercise 7 as in the tutorial PDF to get started. I have reached Step 3 in the tutorial and I have a) created a feff.inp file b) created a snao.rmc6f file using data2config using a cif file and c) my experimental data in the .dat file format. I am using the 85L version of FEFF embedded in RMCProfile.

When I execute: feff85L.exe feff.inp

The simulation seems to run fine, however the problem arises when I begin to execute exafs_inter.exe and when I try to add (single) scattering paths.

I receive the error message:

forrtl: severe (29): file not found, unit 50, file C:\ \My_Data\First_Run\feff0001.dat
Image PC Routine Line Source
exafs_inter.exe 00007FF60E451D48 Unknown Unknown Unknown
exafs_inter.exe 00007FF60E43F210 Unknown Unknown Unknown
exafs_inter.exe 00007FF60E4203F7 Unknown Unknown Unknown
exafs_inter.exe 00007FF60E4B9C72 Unknown Unknown Unknown
exafs_inter.exe 00007FF60E4BA078 Unknown Unknown Unknown
KERNEL32.DLL 00007FFFEBE57BD4 Unknown Unknown Unknown
ntdll.dll 00007FFFEC7CCE51 Unknown Unknown Unknown

I think this means that I have not created any .dat files for each scattering path when executing the FEFF calculation (feff85L.exe), which appears to be the case when I use file explorer. However, I am unsure how to correct this and I am new to the software.

Any help would be greatly appreciated, and thank you in advance!

Best regards,
Lisa
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
_______________________________________________
rmcprofile-users mailing list
rmcprofile-users at rmcprofile.org
http://lists.rmcprofile.org/mailman/listinfo/rmcprofile-users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.rmcprofile.org/pipermail/rmcprofile-users/attachments/20200907/c0033885/attachment-0001.htm>