It is asking for specifying hx,hy,hz....what are these? On Sun, 28 Apr 2024 at 20:06, delamora <[email protected]> wrote:
> Use the command; > hex2rhomb > hexagonal to rhombohedral > ------------------------------ > *De:* Wien <[email protected]> en nombre de shamik > chakrabarti <[email protected]> > *Enviado:* domingo, 28 de abril de 2024 08:00 a. m. > *Para:* A Mailing list for WIEN2k users <[email protected]> > *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 > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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