[Wien] The symmetry is not recognized by Wien

[Peter Blaha]

Most likely you did not enter the structure correctly into WIEN2k.
Please read the UG to see the special WIEN2k requirements for a "R" structure.

For rhombohedral space groups, there is a R or an H (hexagonal) setting for the
spacegroups. Wien2k uses a unusual mixture:
In WIEN2k you have to specify the unit cell with hexagonal coordinates ! (a,c),
but the atomic positions in rhombohedral coordinates.
The UG describes this in detail and there are tools (hex2rhomb) to convert
hex to rhomb coordinates.
(I know the way we do this is "stupid", but still it should not be a problem).


Am 20.10.2011 04:55, schrieb 王静:
> Hi, everyone
>    The structure before optimization is in space group R-3 (No. 148). The lattice parameters and atom coordinates were fully optimized by VASP. I am doing some calculations using the optimized structure by Wien now. The matter is: when the space group R-3 is used, the RMT is restricted to small values for all the Atoms, i.e., for O atom, it is only 0.93. Larger values will results in error after “x nn”. Then I tried to find the symmetry by Wien. It is P-1 (No. 2) and all things go well. But this will cost much time.
> Is there any way to let the Wien recognize the R-3 symmetry?
> Thanks in advance for any advice!
> 
> 
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> 　　　　　　　　Wang J
> 　　　　　　　　wangjingjing at ciac.jl.cn
> 　　　　　　　　　　2011-10-20
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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