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QuantumATK => General Questions and Answers => Topic started by: asanchez on August 31, 2017, 13:02

Title: EffectiveBandstructure with Spin-Orbit?
Post by: asanchez on August 31, 2017, 13:02

Hi all,

I've tried calculating an EffectiveBandstructure using a Noncollinear Spin-Orbit calculator and I get the following error:

"ValueError: shapes (200,200) and (400,) not aligned: 200 (dim 1) != 400 (dim 0)"

Was it never intended to work with NC-SO? or is it just broken?

Thanks for your help!

Title: Re: EffectiveBandstructure with Spin-Orbit?
Post by: Anders Blom on August 31, 2017, 17:59

Seems more like the former, but the software should at least have been aware of it and provided a good error message. We'll take it up as a bug, however the short-term solution might just be to add the error message. We'll check how hard it is to add support for NC-SO in this analysis module.

Title: Re: EffectiveBandstructure with Spin-Orbit?
Post by: asanchez on August 31, 2017, 18:13

Great! Thanks :)