[Wien] 'DSTART'error

[fatemeh.mirjani]

I did such as your advice for Silicon with Si1 0 0 0  and Si2 0.25 0.25 0.25  and selecting FCC structure but I see this error in nn :

 please specify nn-bondlength factor: (usually=2)
 DSTMAX:   20.0000000000000     
forrtl: severe (64): input conversion error, unit 20, file /home/mirjani/Silicon/5/5.struct
Image              PC        Routine            Line        Source             
nn                 080A6503  Unknown               Unknown  Unknown
nn                 080A5B23  Unknown               Unknown  Unknown
nn                 08081D8E  Unknown               Unknown  Unknown
nn                 08076858  Unknown               Unknown  Unknown
nn                 080764F3  Unknown               Unknown  Unknown
nn                 0805D1B9  Unknown               Unknown  Unknown
nn                 0804B764  Unknown               Unknown  Unknown
nn                 08049D51  Unknown               Unknown  Unknown
libc.so.6          009FDDE6  Unknown               Unknown  Unknown
nn                 08049C91  Unknown               Unknown  Unknown
0.002u 0.002s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
error: command   /usr/local/wien/wien-edit/nn nn.def   failed

why? 
----- Original Message -----
From: "Laurence Marks" <L-marks at northwestern.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Saturday, October 18, 2008 4:08:39 PM (GMT+0330) Auto-Detected
Subject: Re: [Wien] 'DSTART'error

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 |
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> +----------Physics Department, Isfahan University of Technology, Iran----------+
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-- 
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.
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-- 
+------------------------------------------------------------------------------+
|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----------+