[Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

[delamora]

hx is hexagonal x

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de shamik chakrabarti <shamik15041981 at gmail.com>
Enviado: domingo, 28 de abril de 2024 08:40 a. m.
Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

It is asking for specifying hx,hy,hz....what are these?

On Sun, 28 Apr 2024 at 20:06, delamora <delamora at unam.mx<mailto:delamora at unam.mx>> wrote:
Use the command;
hex2rhomb
hexagonal to rhombohedral
________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> en nombre de shamik chakrabarti <shamik15041981 at gmail.com<mailto:shamik15041981 at gmail.com>>
Enviado: domingo, 28 de abril de 2024 08:00 a. m.
Para: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Asunto: [Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

Dear Wien2k users,

           I want to simulate properties of LiNiO2. However, adopting the structure (file attached) by bringing it into rhombohedral axis in Vesta, when I copy the cif file into the working directory & converting it into a struct file, after save structure, it complains about

" positions must be specified in rhombohedral coordinates!"

Please guide.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240428/151783c9/attachment.htm>