[Wien] Rhombhohedral coordinates needed in simulation of LiNiO2

[delamora]

Dear WIEN2k users;
Now I have Linux Fedora 40 and I cannot use xcrysden 1.5
When I try to load the required packages;
----------------------------------------------------------
dnf install tk libglu1-mesa libtogl2 libfftw3-3 libxmu6  imagemagick openbabel libgfortran5
Última comprobación de caducidad de metadatos hecha hace 0:05:30, el lun 02 sep 2024 09:38:00.
El paquete tk-1:8.6.13-3.fc40.x86_64 ya está instalado.
No hay coincidencias para el argumento: libglu1-mesa
No hay coincidencias para el argumento: libtogl2
No hay coincidencias para el argumento: libfftw3-3
No hay coincidencias para el argumento: libxmu6
No hay coincidencias para el argumento: imagemagick
  * Tal vez quiso decir: ImageMagick
No hay coincidencias para el argumento: libgfortran5
Error: No se pudo encontrar ningún resultado: libglu1-mesa libtogl2 libfftw3-3 libxmu6 imagemagick libgfortran5
-----------------------------------
There were no results for
libglu1-mesa libtogl2 libfftw3-3 libxmu6 imagemagick libgfortran5
but
ImageMagick
is already installed.
------------------------
So I cannot use xcrysden

Saludos

Pablo

________________________________
De: delamora <delamora at unam.mx>
Enviado: domingo, 28 de abril de 2024 08:48 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

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
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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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