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:gs...@crimson.ua.edu>
*发送时间: *2018年10月30日10:46
*收件人: *wien@zeus.theochem.tuwien.ac.at
<mailto:wien@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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