[Wien] Lamp1 problem

[Peter Blaha]

Check it out:
You have B and C atoms at the same position.
A X-ray structure is an "average" structure and they often
give 2 atoms at the identical position, but with a fractional
(eg. half+half) occupation.

You cannot have this in WIEN2k, as was discussed before.
Use supercells,.....

> structure file
>
>
> Title
> H   LATTICE,NONEQUIV.ATOMS:  3194_P63/mmc
> MODE OF CALC=RELA unit=ang
>    5.201095  5.201095 13.337692 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 2          ISPLIT= 4
>        -1: X=0.00000000 Y=0.00000000 Z=0.50000000
> Li         NPT=  781  R0=0.00010000 RMT=    2.1900   Z:  3.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.25000000
>            MULT= 6          ISPLIT= 4
>        -2: X=0.66670000 Y=0.33330000 Z=0.75000000
>        -2: X=0.66660000 Y=0.33330000 Z=0.75000000
>        -2: X=0.33340000 Y=0.66670000 Z=0.25000000
>        -2: X=0.33330000 Y=0.66660000 Z=0.25000000
>        -2: X=0.66670000 Y=0.33340000 Z=0.75000000
> B          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  5.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.33330000 Y=0.66670000 Z=0.75000000
>            MULT= 6          ISPLIT= 4
>        -3: X=0.66670000 Y=0.33330000 Z=0.25000000
>        -3: X=0.66660000 Y=0.33330000 Z=0.25000000
>        -3: X=0.33340000 Y=0.66670000 Z=0.75000000
>        -3: X=0.33330000 Y=0.66660000 Z=0.75000000
>        -3: X=0.66670000 Y=0.33340000 Z=0.25000000
> C          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  6.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>    24      NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>   0 0-1 0.00000000
>         1
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>   0 0 1 0.00000000
>         2
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0-1 0.00000000
>         3
> -1 1 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         4
>   0-1 0 0.00000000
> -1 0 0 0.00000000
>   0 0 1 0.00000000
>         5
>   0 1 0 0.00000000
> -1 1 0 0.00000000
>   0 0-1 0.00000000
>         6
>   0-1 0 0.00000000
>   1-1 0 0.00000000
>   0 0 1 0.00000000
>         7
>   0 1 0 0.00000000
>   1 0 0 0.00000000
>   0 0-1 0.00000000
>         8
>   1-1 0 0.00000000
>   0-1 0 0.00000000
>   0 0-1 0.00000000
>         9
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>        10
>   1-1 0 0.00000000
>   1 0 0 0.00000000
>   0 0-1 0.00000000
>        11
>   1 0 0 0.00000000
>   1-1 0 0.00000000
>   0 0 1 0.00000000
>        12
>   0 1 0 0.00000000
> -1 1 0 0.00000000
>   0 0 1 0.50000000
>        13
>   0-1 0 0.00000000
>   1-1 0 0.00000000
>   0 0-1 0.50000000
>        14
> -1 1 0 0.00000000
>   0 1 0 0.00000000
>   0 0-1 0.50000000
>        15
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>   0 0 1 0.50000000
>        16
>   0 1 0 0.00000000
>   1 0 0 0.00000000
>   0 0 1 0.50000000
>        17
>   0-1 0 0.00000000
> -1 0 0 0.00000000
>   0 0-1 0.50000000
>        18
>   1-1 0 0.00000000
>   0-1 0 0.00000000
>   0 0 1 0.50000000
>        19
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0-1 0.50000000
>        20
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>   0 0-1 0.50000000
>        21
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0 1 0.50000000
>        22
>   1-1 0 0.00000000
>   1 0 0 0.00000000
>   0 0 1 0.50000000
>        23
>   1 0 0 0.00000000
>   1-1 0 0.00000000
>   0 0-1 0.50000000
>        24
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------