[Wien] 'DSTART'error

[Laurence Marks]

I cannot tell because the email destroys the column format. Check that
the "NPT" lines up correctly with the original, the "N" should line up
with the "=" of X= and the "U" of MULT.

Also, this is not close to the correct number of atoms for a primitive
unit cell if that is what you are trying to do.

On Sat, Oct 18, 2008 at 9:03 AM, fatemeh.mirjani <f_mirjani at ph.iut.ac.ir> wrote:
> I didn't changed the format of struct. only after structGen and before runnig initialization I entered 1 and 2 for Si such as this:
> Title
> F   LATTICE,NONEQUIV.ATOMS:  2
> MODE OF CALC=RELA unit=bohr
>  10.200000 10.200000 10.200000 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>          MULT= 1          ISPLIT= 8
> Si1        NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 14.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
>          MULT= 1          ISPLIT= 0
> Si2         NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 14.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>                     0.0000000 0.0000000 0.0000000
>                     0.0000000 0.0000000 0.0000000
>   0      NUMBER OF SYMMETRY OPERATIONS
>
> I don't understand where have I made a mistake?
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.