Dear All, I am a beginner and learning the building of structure properly before starting any calculations. I am using Avogadro to build one. I have a doubt and hope that the learned community will help me in understanding this. Please find attached the supercell (4x4x1) of beta Si3N4. One file is without Hydrogen and another is with Hydrogen. I wish to know how to add hydrogen? The hydrogens when added are sticking out of the supercell. If I am trying to add vacuum in Avogadro by increasing the "C" parameter to above 2.91910, then the full structure is expanding. So please tell me how should I add vacuum and how should I add hydrogens? Does hydrogen have to be added to saturate the dangling bonds (which seems logically yes too)?
Regards, -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140805/2d76fa79/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: without Hydrogen.png.jpg Type: image/jpeg Size: 68458 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140805/2d76fa79/attachment.jpg -------------- next part -------------- A non-text attachment was scrubbed... Name: with H2.jpg Type: image/jpeg Size: 73878 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140805/2d76fa79/attachment-0001.jpg
