[Wien] symmetry operation

Dong YuHui dongyh at ihep.ac.cn
Mon Jul 5 04:04:35 CEST 2004


Dear WIEN user,

I want to do some calculation for the phase transition from Wurzite to 
Cubic. It is better to built a "supercell" with the space group of the 
common subgroup of hex. and cubic, when using GGA. But WIEN2k always find 
the symmetric operation as the hex. or cubic, not the ones of my subgroup 
and make errors in calculation.
How to overcome this problem?

Yuhui Dong




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