[Wien] Symmetry error in building type P cell

[Shu Miao]

Whoops, I made a mistake in the atom positions in my last post.
O (0,0,0.26), Mn (0,0,0), Li (0,0,0.5) are in hexagonal coordinates.

Sorry about that



======= 2004-10-29 17:27:00 您在来信中写道：=======

>Sorry for forgetting put the subject for my last post. Please reply to
>this email to facilitate sorting the threat.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>Dear Wien  users,
>Since the supercell program won't run on R lattice, I'm setting up my R
>lattice from a P type structure.
>My material: #166(R-3m),
>Nonequivalent atoms: 3
>Atom positions: O (0,0,0.26), Mn (0,0,0), Li (0,0,0.5) in rhombohedral
>coordinates.
>This structure works well for initialization and scf cycles.
>
>What I did:
>lattice type: P
>angles: 90,90,120
>nonequivalent atoms: 3
>atom positions: O (0,0,0.26), (2/3,1/3,0.26+1/3), (1/3,2/3,0.26+2/3)
>                             (0,0,0.74), (1/3,2/3,0.74-1/3),
>(2/3,1/3,0.74-2/3)
>                          Mn (0,0,0), (2/3,1/3,1/3), (1/3,2/3,2/3)
>                       Li (0,0,0.5), (1/3,2/3, 0.5-1/3), (2/3,1/3,0.5+1/3)
>These are all atoms in the P cell with distance shorter than one lattice
>vector.
>Then I started initialization.
>The x sgroup found the right space group #166, but I still used my
>manually generated .struct file for all the following steps. However,
>problems occured when running x dstart. The dstart.error said:
> 'ROTDEF' - no symmetry operation found.
> 'ROTDEF' - for jatom, index 1 2
> 'ROTDEF' - atomposition of jatom   0.0000000   0.0000000   0.2600000
> 'ROTDEF' - atomposition of index   0.6666667   0.3333333   0.5933333
>
>I carefully checked the atom positions, all were correct and positive.
>Seems Wien2k tends to think oxygen atoms are not all equivalent. But they
>are equivalent. Actually, I tried to separate oxygen into O1 and O2 ( the
>1st line and the 2nd line). It didn't hel. I have no idea what's
>happening.
>
>Please give your advice.
>
>Many thanks
>
>Shu Miao
>
>
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