[Wien] Which notation for the spin direction in hexagonal structure

[Zhu, Jianxin]

Dear Xavier,

It means it is not defined with respect to the primitive lattice vectors.
The lattice parameters given in case.struct file are sometimes for the conventional unit cell.

I appreciate if you can confirm.

Thanks,

Jianxin


From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr<mailto:xavier.rocquefelte at univ-rennes1.fr>>
Reply-To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>>
Date: Sunday, October 9, 2016 at 5:00 AM
To: "wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>" <Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Which notation for the spin direction in hexagonal structure


Dear Colleague

The notation is with three indices.

It will be along the directions defined in your case.struct file.

In other words, if you put 0 0 1, it will be along the c-axis of your case.struct file.

Best Regards

Xavier


Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit :
Dear Wien2k users

I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure.

Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices.

NB: The spin direction for my case is the z direction

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie





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