Use the command;
hex2rhomb
hexagonal to rhombohedral
________________________________
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de shamik
chakrabarti <shamik15041...@gmail.com>
Enviado: domingo, 28 de abril de 2024 08:00 a. m.
Para: A Mailing list for WIEN2k users <wien@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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