[Wien] error dop1.inst not consistent with Z

[Gavin Abo]

The message says "change Z in strust Gen".

It looks like you are using a Z value of sulfur instead of for oxygen.  
You can delete the oxygen Z values in StructGen so that the boxes are 
blank and then click "Save Structure", such that StructGen should set 
the right Z values for oxygen.

On 10/8/2013 9:41 AM, mouhamed mahdi wrote:
> Dear Prof Blaha and Wien2k user.
>
> i am using wien2k to calculate Mtot in a doped ZnO structure (Co)
> i had this masg in init lapw:
>
> error
> edit inst
> error: dop1.inst not consistent with Z
> edit dop1.inst rerun lstart or change Z in strust Gen  !
>
> this is my case.struct:
> dop1
> P   LATTICE,NONEQUIV.ATOMS:  4
> MODE OF CALC=RELA unit=bohr
>   8.447079  8.447079  8.447079 90.000000 90.000000 90.000000
> ATOM  -1: X=0.25000000 Y=0.25000000 Z=0.25000000
>           MULT= 4          ISPLIT= 4
>       -1: X=0.75000000 Y=0.75000000 Z=0.25000000
>       -1: X=0.75000000 Y=0.25000000 Z=0.75000000
>       -1: X=0.25000000 Y=0.75000000 Z=0.75000000
> Zn1        NPT=  781  R0=0.00005000 RMT=    1.7800   Z: 30.0
> LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503
>                      0.4082483 0.7071068 0.5773503
>                     -0.8164966 0.0000000 0.5773503
> ATOM   2: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> O 2        NPT=  781  R0=0.00010000 RMT=    1.6000   Z: 16.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.50000000 Y=0.50000000 Z=0.00000000
>           MULT= 3          ISPLIT=-2
>       -3: X=0.00000000 Y=0.50000000 Z=0.50000000
>       -3: X=0.50000000 Y=0.00000000 Z=0.50000000
> O 3        NPT=  781  R0=0.00010000 RMT=    1.6000   Z: 16.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   4: X=0.50000000 Y=0.50000000 Z=0.50000000
>           MULT= 1          ISPLIT= 2
> Co4        NPT=  781  R0=0.00005000 RMT=    1.7800   Z: 27.0
> 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
> ...
> any help PLZ.
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131008/85da7541/attachment.htm>