hx is hexagonal x ________________________________ De: Wien <[email protected]> en nombre de shamik chakrabarti <[email protected]> Enviado: domingo, 28 de abril de 2024 08:40 a. m. Para: A Mailing list for WIEN2k users <[email protected]> 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 <[email protected]<mailto:[email protected]>> wrote: Use the command; hex2rhomb hexagonal to rhombohedral ________________________________ De: Wien <[email protected]<mailto:[email protected]>> en nombre de shamik chakrabarti <[email protected]<mailto:[email protected]>> Enviado: domingo, 28 de abril de 2024 08:00 a. m. Para: A Mailing list for WIEN2k users <[email protected]<mailto:[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]<mailto:[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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