[RMCProfile-users] EXAFS and FEFF calculations

[Allen, Lisa]

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
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