[RMCProfile-users] **Possible spam**neighbour_list.exe

[helen.playford at stfc.ac.uk]

Hi there,

I'm sorry the list software seems to have decided to add "Possible spam" to the subject line of your message.

To answer your questions:

·         As you've probably worked out, for "centre atom" and "surround atom" you enter the number of the atom in your configuration, rather than the element symbol. So if you have Al2O3, and you list all the Al first and then the O, centre atom would be "1" and surround would be "2". If you are using the polyhedral constraints you will need to do the same in reverse (i.e. with the O in the centre) as well.

·         For "enter max distance" you need to enter the distance, in Angstroms, where you want to stop treating the neighbours as bonded. For example: for the first coordination shell in Al2O3 where the Al-O bond length is about 1.9 Å, I would guess that a value of ~2.5 Å would be ok, but you'd need to check your data and look at where the first peak in the G(r) ends. To clarify: in the example I just gave, the code would only count the atoms as bonded neighbours if they were closer together than 2.5 Å.

I hope this is useful, please let me know if you need more information.
Best wishes,
Helen

From: rmcprofile-users-bounces at rmcprofile.org [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of ????
Sent: 26 February 2014 01:02
To: rmcprofile-users
Subject: [RMCProfile-users] **Possible spam**neighbour_list.exe

Dear author :

I 'm working with local atomic arrangement in  disorder materials, and I'm using neighbour_list.exe code to creat constraint files. And  I have some problems about this  code. When it  is running, I can input "centre atom " and "surround atom ", but I don't know the meaning of ''enter max distance ", as well  as the relationship between max distance and elements (for example Al2O3). So I hope you can help me. Thank you very much!

Best wishs!

H.Wu
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