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

Bing Zhou luxunca at yahoo.ca
Thu Sep 25 09:57:20 UTC 2014


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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