No creation of interstitials for h-BN

[NIU BO]

Hello,

I am using the PyCDT to study the defect formation energy of h-BN. And I noticed that no interstitial files were created after generating the inputs.

I therefore wanted to ask you, is there any method to get the interstitial files?

Thanks,

Bob 

[Bharat Medasani]

There is a flag ("-include_interstitials") to generate interstitials. Are you specifying that flag?

Bharat Medasani

Engineer

Princeton Plasma Physics Lab (PPPL)

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[NIU BO]

Thank you so much for your reply!

I  specified this flag ("-include_interstitials"), but only vacancies and substitutions were generated.

[Bharat Medasani]

Niu,

Could you please provide the mpid/structure you are using?

@Shivani Srivastava, could you please debug this?

Thank you,

Bharat Medasani

Engineer

Princeton Plasma Physics Lab (PPPL)

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[NIU BO]

Thank you so much,  Medasani 

The mpid  is  mp-984

Bob 

[Shivani Srivastava]

The interstitials are not generated for BN as the interstitial finder is unable to find any possible sites by looking at local structural motifs. My guess is that this is happening because of the layered structure of mp-984 BN (attached) because of which there are no matching motifs for placing atoms in between the two layers.

Same command works for GaAs

-Shivani Srivastava

 UC Berkeley

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[Bharat Medasani]

@Shivani Srivastava , Thanks for checking. 

@NIU BO 

As Shivani pointed out, h-BN looks like a special case for the interstitial algorithms. If your work is focused on interstitials, you have to manually play with the interstitial classes in python. There are supposed to be 2 classes: one written by me based on Zeo++, and another written by Nils based on grid search. Check pymatgen.analysis.defects module.

Bharat Medasani

Engineer

Princeton Plasma Physics Lab (PPPL)

To view this discussion on the web visit https://groups.google.com/d/msgid/pycdt-forum/CAKmuBnwBEc1i7YHQq_T5%3DKJ_oryU6-UcS5pESfOqcGp8FAohRg%40mail.gmail.com.

[NIU BO]

Greatly appreciate your help and suggestions!