[Wien] 'DSTART'error

[Laurence Marks]

I'm not convinced that there is any possible reason to do this,

However, if you really believe that this is what you need to do, then
you have to create a proper case.struct file where all the atoms are
different. In the third column of the atom names you need to add a
number, e.g. change "Ti " to "Ti1" for the 1st atom, and similarly for
the 2nd, 3rd... The Wien scripts will then recognize that these atoms
are different and you will need to do a full initialization (i.e.
init_lapw).

On Sat, Oct 18, 2008 at 3:57 AM, fatemeh.mirjani <f_mirjani at ph.iut.ac.ir> wrote:
> Dear all users ;
>
> I want ot use a non-reduced kmesh in my case. for example when the mesh is 2*2*2 I want to have 8 kpoints.
> I create case.struct with just one symmetry operation  (the identity) and run kgen -c (with no inversion)
> but dstart has error:
>
>  'DSTART' - can't open unit: 15
>  'DSTART' -        filename: test.in2c
>  'DSTART' -          status: old          form: formatted
>  What should I do?
>
> Thanks for your guidelines.
> Fatemeh
> --
> +------------------------------------------------------------------------------+
> |Fatemeh Mirjani                              | Email: f_mirjani at ph.iut.ac.ir  |
> |Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
> |ICTP Affiliated Center in Isfahan,           | Tel Lab.: +98311-3913731       |
> +----------Physics Department, Isfahan University of Technology, Iran----------+
>
> _______________________________________________
> 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.