[Wien] x-optimize for rhombohedral cases

[Tomas Kana]

Dear Mhdi Salmani Hirmand, 




The rhombohedral structure is defined in Wien2k using its hexagonal 

"envelope" (see second figure at 
http://www.mx.iucr.org/iucr-top/comm/cteach/pamphlets/5/node3.html )


Only the positions of atoms inside the cell must be given in rhombohedral 

coordinates. 

Optimization of rhombohedral cell is replaced by optimizing its hexagonal 
envelope.

Hope this helps 

Tomas 




---------- Původní zpráva ----------
Od: MAHDI SALMANI HIRMAND <mahdisa_right at yahoo.com>
Datum: 2. 1. 2014
Předmět: [Wien] x-optimize for rhombohedral cases

"


Dear Wien2k,

Please let me know how i can optimize Volume and alpha angle of a 
rhombophedral compounds.

Your's,

Mahdi



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