UT theoretical chemistry code forum

Hi. I noticed there was a post a while back from somebody who had tried to use your code for a system that had unit cell vectors that weren't mutually orthogonal. It was mentioned that if enough people found it helpful, you could modify your code to work for these systems. Have you had many requests for this? It would certainly benefit our group.

Thank you for your time,

Jeb Adams

Currently the code is undergoing major revision. The plan is to include nonorthogonal cells in the new version. Hopefully it will be available in the not so distant future.

Any chance of a very rough estimate of when that's going to be? I realise it's probably hard to say exactly but it would be helpful to know whether it's worth waiting or whether I should find an alternative way of doing what I'm trying to do.

Thanks

I'll get this out within two weeks. We are making other changes as well which will not be finished, but I'll get a beta version in cvs with proper support for non-orthogonal vectors. It's motivating to know that someone is actually waiting for it to be done.

In many cases you can make an orthogonal version of your cell by making it larger and including copies of the existing atoms. This might be a way to get by in the mean time.

Also, the code is not too long. We encourage anyone who wants to make contributions or improvements. But if this is not your expertise, I'll get to it.