[RMCProfile-users] [EXTERNAL] swap of tetrahedral ions

[Zhang, Yuanpeng]

Hi Reona,

I am not quite getting your point with 'keeping the tetrahedral unit'. Anyways, what we can currently do is swapping atoms as individual unit, i.e., if we are swapping atoms A and B, we are simply putting atom A on B's position and vice versa. I am not sure what you were asking is beyond such a capability or not, though.

We can have more discussions in our gitlab discussion thread (just set up) if you want (account can be created here, https://xcams.ornl.gov/xcams/), https://code.ornl.gov/general/rmcprofile/-/issues. More info here, https://rmcprofile.pages.ornl.gov/nav_pages/about_community/.

Cheers,
Yuanpeng

-----Original Message-----
From: rmcprofile-users <rmcprofile-users-bounces at shadow.nd.rl.ac.uk> On Behalf Of Reona Miyazaki via rmcprofile-users
Sent: Thursday, December 16, 2021 4:02 AM
To: rmcprofile-users at rmcprofile.org
Cc: miyazaki.reona at nitech.ac.jp
Subject: [EXTERNAL] [RMCProfile-users] swap of tetrahedral ions

Dear All

 

I am a beginner of RMCProfile (Ver 6.7.6) user.

Is it possible to swap the tetrahedral ions by keeping the tetrahedral unit??

 

Now I am performing RMC simulation on the samples including tetrahedral ions (such as NH4+ and BH4-.).

The sample is the ionic crystal where the tetrahedral ions randomly substitute the spherical cation/anion sites.

To represent the random distribution of the constituent ions, the swap between spherical and tetrahedral ions is required.

During the swapping, the tetrahedral unit should be kept.

 

Please tell me the method for swapping ions including polyhedral ions.

 

Best regards

Reona Miyazaki 

 

Physical Science and Engineering, 

Graduate School of Engineering, 

Nagoya Institute of Technology

Gokiso-cho, Showa-ward, Nagoya city, Aichi 466-8555, Japan

tel:+81-52-735-5505

mail:miyazaki.reona at nitech.ac.jp <mailto:miyazaki.reona at nitech.ac.jp> 

 

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