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
LiNiO2_opt.struct
Description: Binary data
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