[Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

[shamik chakrabarti]

Dear Prof. Delamora,

                     After changing all the coordinates I am achieving
rather a complicated struct file as attached.

with regards,

On Sun, 28 Apr 2024 at 20:18, delamora <delamora at unam.mx> wrote:

> 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> wrote:
>
> Use the command;
> hex2rhomb
> hexagonal to rhombohedral
> ------------------------------
> *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 08:00 a. m.
> *Para:* A Mailing list for WIEN2k users <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
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>
>
> --
> 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
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> SEARCH the MAILING-LIST at:
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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