[Wien] 答复: 答复: something about the soc

[ruoshijiang]

Thanks for your reply.I was wondering why the case.struct will have two types (type A and type B),
What’s the meaning of type B exist?Does type B have special meaning?why don’t you just choose all the rotation symmetry matrix are type A?


                      Good luck   
                      Jasmine
发件人: Peter Blaha
发送时间: 2018年10月30日 17:04
收件人: wien at zeus.theochem.tuwien.ac.at
主题: Re: [Wien] 答复: something about the soc

The symmetry operations listed in case.outputkgen have no meaning. They 
are a leftover from an ancient version.

Use the ones in case.struct (or case.outputs or case.outputsgroup)

On 10/30/18 6:11 AM, 姜若诗 wrote:
> Thank you for your answer.I still have a question.why the rotation 
> symmetry matrix of case.struct and of case.outputkgen is different?Is 
> the rotation symmetry matrix of the case.outputkgen is in k-space?
> 
> *发件人: *Gavin Abo <mailto:gsabo at crimson.ua.edu>
> *发送时间: *2018年10月30日10:46
> *收件人: *wien at zeus.theochem.tuwien.ac.at 
> <mailto:wien at zeus.theochem.tuwien.ac.at>
> *主题: *Re: [Wien] something about the soc
> 
> Type A should mean preserve symmetry, while Type B should be time 
> inversion of the symmetry:
> 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15061.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14326.html
> 
> On 10/29/2018 7:57 PM, 姜若诗wrote:
> 
> Could anyone tell me what the meaning of the type A and type B in the 
> case.struct after spin-orbital coupling?Thank you very much!
> 
> 
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                                       P.Blaha
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