Possible to run simulation on monoclinic system?

[Yuanpeng Zhang]

Dear Vampire users,

I want to run vampire simulation on my monoclinic CuO system. Can I just use the unit cell file to generate the structure? What worries me is I found the following post which says non-orthogonal unit cells do not as expected with ucf file:

https://groups.google.com/d/msg/vampire-users/FsXzHbAgwcI/NToQdo_oJgAJ

It will be highly appreciated if anyone can provide some ideas! Thanks a lot!

Cheers,

yuanpeng

[Richard Evans]

Dear Yuanpeng,

This is possible as long as you don’t use the CSG operations to generate spheres, particles, multilayers etc. The safest way is to use an orthogonal coordinate system for your crystal, but that takes more effort on your part. We are working on supporting non-orthogonal unit cells, but the parallelisation currently relies on that and so it may take some time to sort out!

All the best,

Richard

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[Yuanpeng Zhang]

Thanks a lot for your kind reply!

Cheers,

Yuanpeng