[Wien] supercell(case.struct)

[Stefaan Cottenier]

> any body
> can tell me to understand this file. Why it split the atomic
> position of 15 atom. in to 4 atom.

Read the usersguide (chapter on case.struct): all atoms within one  
block are equivalent.

Stefaan



Quoting U P Verma <upv at airtelbroadband.in>:

>         Respected Wien2k Users,
>         I have perform the supercell calculation for TiC (2x2x2) cell in
>         final case.struct file I have done one change. I have delete one
>         carbon atom and it split atomic position in such a way I have
>         perform all calculation with this file having no error any body
>         can tell me to understand this file. Why it split the atomic
>         position of 15 atom. in to 4 atom.
>
>         TiC
>         F   LATTICE,NONEQUIV.ATOMS:  4 225
>         Fm-3m
>         MODE OF CALC=RELA
>         unit=bohr
>           16.54080  16.54080  16.54080  90.00000  90.00000  90.00000
>         ATOM   1: X=0.75000000 Y=0.25000000
>         Z=0.25000000
>                   MULT= 2          ISPLIT=
>         2
>                1: X=0.25000000 Y=0.75000000
>         Z=0.75000000
>         Ti1        NPT=  781  R0=0.00005000 RMT=    2.1600   Z:
>         22.0
>         LOCAL ROT MATRIX:    1.0000000 0.0000000
>         0.0000000
>                              0.0000000 1.0000000
>         0.0000000
>                              0.0000000 0.0000000 1.0000000
>
>         ATOM  -2: X=0.50000000 Y=0.25000000
>         Z=0.00000000
>                   MULT= 6
>         ISPLIT=-2
>               -2: X=0.50000000 Y=0.75000000
>         Z=0.00000000
>               -2: X=0.00000000 Y=0.50000000
>         Z=0.25000000
>               -2: X=0.00000000 Y=0.50000000
>         Z=0.75000000
>               -2: X=0.25000000 Y=0.00000000
>         Z=0.50000000
>               -2: X=0.75000000 Y=0.00000000
>         Z=0.50000000
>         Ti2        NPT=  781  R0=0.00005000 RMT=    2.1600   Z:
>         22.0
>
>         LOCAL ROT MATRIX:    0.0000000 1.0000000
>         0.0000000
>                              0.0000000 0.0000000
>         1.0000000
>                              1.0000000 0.0000000
>         0.0000000
>         ATOM  -3: X=0.25000000 Y=0.25000000
>         Z=0.00000000
>                   MULT= 6          ISPLIT=
>         8
>               -3: X=0.75000000 Y=0.25000000
>         Z=0.00000000
>               -3: X=0.00000000 Y=0.25000000
>         Z=0.25000000
>               -3: X=0.00000000 Y=0.75000000
>         Z=0.25000000
>               -3: X=0.25000000 Y=0.00000000
>         Z=0.25000000
>               -3: X=0.25000000 Y=0.00000000
>         Z=0.75000000
>         C 1        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  6.0
>
>         LOCAL ROT MATRIX:    0.7071068 0.7071068
>         0.0000000
>                             -0.7071068 0.7071068
>         0.0000000
>                              0.0000000 0.0000000
>         1.0000000
>         ATOM   4: X=0.00000000 Y=0.00000000
>         Z=0.00000000
>                   MULT= 1          ISPLIT=
>         2
>         C 2        NPT=  781  R0=0.00010000 RMT=    1.9100   Z:
>         6.0
>         LOCAL ROT MATRIX:    1.0000000 0.0000000
>         0.0000000
>                              0.0000000 1.0000000
>         0.0000000
>                              0.0000000 0.0000000
>         1.0000000
>           48      NUMBER OF SYMMETRY OPERATIONS
>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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