[RMCProfile-users] As2Se3 Structure

Tucker, Matthew G. tuckermg at ornl.gov
Mon Oct 24 13:02:36 BST 2016

Hi Laura,

Please can you let us know exactly what you are entering and which operating system you are running on.

If I enter values below it seems to work, the close approach distance here are just guesses at default values of course. 

Also I suspect the number density you quote in your email is a factor of 10 too small or is the system really that low density?

Best wishes,

 Enter desired number density
 Enter total number of atoms desired
 Enter number of unique atom types
 Enter element symbol and fraction of atom type           1
As 0.4
 Enter element symbol and fraction of atom type           2
Se 0.6
Enter closest-approach distance for pair           1           1
 Enter closest-approach distance for pair           1           2
 Enter closest-approach distance for pair           2           2

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Judy, Laura R.
Sent: Thursday, October 20, 2016 9:41 PM
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] As2Se3 Structure

Hi all!

I am trying to play around with RMCProfile using As2Se3. I do not have an original configuration, so I am trying to use dwbuild. I gave it a number density of 0.007397 A^-3 and input As and Se for my atoms. However, after it tells me what the total number of atoms will be (5000) it hits a segmentation fault. I am not really sure what the inner workings of this program are to figure out what input values are wrong. What can I do to avoid this seg fault?


Laura Nichols
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