[RMCProfile-users] Initiating a RMCProfile calculation

Helen Playford - UKRI STFC helen.playford at stfc.ac.uk
Fri Jan 31 09:32:20 GMT 2020

Hi Andy,

It is hard to know from what you've posted what is causing the program to fail. Please can you zip up the folder where your run files are and send it to me (helen.playford at stfc.ac.uk) and I will have a look?

Best wishes,

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Chun Mann Chin
Sent: 29 January 2020 14:43
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] Initiating a RMCProfile calculation

Dear all,

I am a new RMCProfile user. I am working on a project where I focus on the short-range cation ordering within a material, and my goal is to use RMCProfile to create a supercell that can account for the PDF data collected.

I was able to generate a supercell, albeit very small, with a random distribution of cations. I tried to initiate a RMCProfile calculation, but I've got an error as shown below:

forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read
Image              PC        Routine            Line        Source
rmcprofile.exe     0063982A  Unknown               Unknown  Unknown
rmcprofile.exe     005B869A  Unknown               Unknown  Unknown
rmcprofile.exe     005B789B  Unknown               Unknown  Unknown
rmcprofile.exe     005C44B6  Unknown               Unknown  Unknown
rmcprofile.exe     005C2F12  Unknown               Unknown  Unknown
rmcprofile.exe     004054C5  _MAIN__                   456  rmcprofile.f90
rmcprofile.exe     00676323  Unknown               Unknown  Unknown
rmcprofile.exe     00620209  Unknown               Unknown  Unknown
KERNEL32.DLL       76DA6359  Unknown               Unknown  Unknown
ntdll.dll          77BC7B74  Unknown               Unknown  Unknown
ntdll.dll          77BC7B44  Unknown               Unknown  Unknown

Unfortunately, I couldn't figure out where I made my mistake. I should be extremely grateful if you could please advise me on this matter.

Best wishes,
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