[Wien] a question about the conversion from hexgonal structure to rhombohedral one

[Tomas Kana]

Dear Bing, 

if you specify rhombohedral unit cell in wien2k, you in fact should specify 
its 

hexagonal "envelope"

see e.g. https://www.google.cz/search?q=hexagonal+rhombohedral&biw=1280&bih=
907&tbm=isch&imgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%
25252F%25252Fwww.uwgb.edu%25252Fdutchs%25252Fsymmetry%25252Frhombo-lattice.
htm&source=iu&pf=m&fir=HMiSEmYJfF6VjM%253A%252C3s1oUcASQm014M%252C_&usg=__
Iqt4W5D2LRBF4eqpyWtaCeCZ5sU%3D&dur=183
(https://www.google.cz/search?q=hexagonal+rhombohedral&biw=1280&bih=907&tbm=isch&imgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%25252F%25252Fwww.uwgb.edu%25252Fdutchs%25252Fsymmetry%25252Frhombo-lattice.htm&source=iu&pf=m&fir=HMiSEmYJfF6VjM%253A%252C3s1oUcASQm014M%252C_&usg=__Iqt4W5D2LRBF4eqpyWtaCeCZ5sU%3D&dur=183)
 

So you should leave the hexagonal unit cell, but only the coordinates 

X,Y,Z of atoms must be in rhombohedral coordinates. 

Tomas

"Dear Wien2k user, 
Please use the SETSTRU program from Bilbao suite of programs
(http://www.cryst.ehu.es/) to change the settings of your cell. 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Bing Zhou
Sent: Thursday, September 25, 2014 3:27 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] a question about the conversion from hexgonal structure to
rhombohedral one

Dear all,

I have to transform the boracite structure in hexgonal symmetry to its
equivalent structure in rhombohedral symmetry (space group 161, R3c),
otherwise init_lapw will give extremely small RMT for B and O atoms.
However, after running "x hex2rhomb" for the conversion, it seems to only
calculate the atomic coordinates in rhombohedral system from original
hexgonal ones, but the unit cell parameters were not changed at all.
So my question is: how can I also change the unit cell?

Thanks!
Bing
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